 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Co_re_ligand_colIII_flipped_6_6.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Co_re_ligand_colIII_flipped_6_6.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-2122.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      2125.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                17-Jun-2020 
 ******************************************
 %chk=crystal_high_Co_re_ligand_colIII_flipped_6_6.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -1   -4.07168   2.53999   3.55948 
 C                    0    -3.32981   1.18152   3.65347 
 C                    0    -2.0823    1.11121   2.81679 
 C                    0    -1.69676   0.25656   1.79477 
 N                    0    -1.00683   2.00124   2.97021 
 C                    0    -0.02947   1.66855   2.06463 
 N                    0    -0.41583   0.61218   1.33444 
 C                    -1   -5.23028   0.89873   0.14672 
 C                    0    -5.86722  -0.17244  -0.76564 
 C                    0    -5.23968  -1.57553  -0.57734 
 C                    0    -3.75742  -1.57389  -0.94266 
 O                    0    -3.36282  -1.07658  -2.04969 
 O                    0    -2.90996  -2.07241  -0.03832 
 C                    -1   -2.26739   4.23783  -2.98316 
 C                    0    -0.99439   3.84055  -3.75955 
 C                    0    -0.19276   2.76414  -3.07583 
 C                    0    -0.32116   2.12247  -1.85343 
 N                    0     0.93169   2.16832  -3.67306 
 C                    0     1.43058   1.20837  -2.82719 
 N                    0     0.69177   1.15846  -1.71038 
 C                    -1    4.68598   4.0033    1.4882 
 C                    0     5.1608    2.62495   1.99749 
 C                    0     4.19242   1.52559   1.65211 
 C                    0     3.2028    1.43262   0.68383 
 N                    0     4.13439   0.30159   2.33773 
 C                    0     3.13526  -0.46932   1.78774 
 N                    0     2.55445   0.19395   0.78233 
 H                    0    -4.98526   2.5156    4.16489 
 H                    0    -4.35355   2.76037   2.52394 
 H                    0    -3.45492   3.37039   3.93048 
 H                    0    -3.99786   0.37855   3.32404 
 H                    0    -3.08878   0.97214   4.70666 
 H                    0    -2.24861  -0.56504   1.36073 
 H                    0    -0.96669   2.76685   3.63025 
 H                    0     0.90825   2.1914    1.97392 
 H                    0    -4.16013   1.01049  -0.06909 
 H                    0    -5.3413    0.62646   1.2061 
 H                    0    -5.71118   1.87496  -0.00251 
 H                    0    -6.94597  -0.23465  -0.56341 
 H                    0    -5.74582   0.12133  -1.81552 
 H                    0    -5.3528   -1.92537   0.4552 
 H                    0    -5.75384  -2.29056  -1.23527 
 H                    0    -2.9366    3.37849  -2.85824 
 H                    0    -2.8132    5.01693  -3.52671 
 H                    0    -2.02084   4.63197  -1.9892 
 H                    0    -1.28208   3.49284  -4.76313 
 H                    0    -0.36554   4.73193  -3.90707 
 H                    0    -1.07473   2.26032  -1.09649 
 H                    0     1.29551   2.39181  -4.59079 
 H                    0     2.26583   0.56268  -3.04207 
 H                    0     4.57996   4.0092    0.39659 
 H                    0     3.7202    4.27751   1.92944 
 H                    0     5.41368   4.77823   1.75361 
 H                    0     5.29646   2.66712   3.0882 
 H                    0     6.14998   2.40233   1.57091 
 H                    0     2.91546   2.15579  -0.06125 
 H                    0     4.72165   0.03675   3.11856 
 H                    0     2.84433  -1.44995   2.1269 
 O                    0    -0.79237  -1.39341  -1.07002 
 H                    0    -1.22754  -1.05551  -1.88636 
 H                    0    -1.65771  -1.78391  -0.51807 
 C                    0     2.98275  -2.51787  -1.5799 
 O                    0     2.28272  -1.46794  -1.70419 
 N                    0     2.44038  -3.71063  -1.18986 
 C                    0     1.00344  -3.90008  -0.97619 
 C                    0     0.52521  -3.44035   0.40889 
 O                    0     0.98945  -2.36982   0.92679 
 N                    0    -0.44869  -4.17781   0.9825 
 H                    0     0.45005  -3.26418  -1.67914 
 H                    0     0.75047  -4.94894  -1.1639 
 H                    0     3.05554  -4.50557  -1.06494 
 H                    0    -0.80406  -4.98166   0.47496 
 C                    0    -1.21373  -3.74757   2.16913 
 H                    0    -1.37167  -4.60159   2.83576 
 H                    0    -0.64151  -2.97842   2.69171 
 H                    0    -2.1737   -3.32858   1.84519 
 C                    0     4.46995  -2.51088  -1.88428 
 H                    0     4.61641  -2.32745  -2.95534 
 H                    0     4.94282  -1.68647  -1.34117 
 H                    0     4.96965  -3.44888  -1.62136 
 Co                   0     0.75944  -0.39487  -0.22331 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0717         Frozen                          !
 ! Y1    R(1,-2)                 2.54           Frozen                          !
 ! Z1    R(1,-3)                 3.5595         Frozen                          !
 ! X8    R(8,-1)                -5.2303         Frozen                          !
 ! Y8    R(8,-2)                 0.8987         Frozen                          !
 ! Z8    R(8,-3)                 0.1467         Frozen                          !
 ! X14   R(14,-1)               -2.2674         Frozen                          !
 ! Y14   R(14,-2)                4.2378         Frozen                          !
 ! Z14   R(14,-3)               -2.9832         Frozen                          !
 ! X21   R(21,-1)                4.686          Frozen                          !
 ! Y21   R(21,-2)                4.0033         Frozen                          !
 ! Z21   R(21,-3)                1.4882         Frozen                          !
 ! R1    R(1,2)                  1.5507         estimate D2E/DX2                !
 ! R2    R(1,28)                 1.0962         estimate D2E/DX2                !
 ! R3    R(1,29)                 1.0956         estimate D2E/DX2                !
 ! R4    R(1,30)                 1.0989         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5037         estimate D2E/DX2                !
 ! R6    R(2,31)                 1.0952         estimate D2E/DX2                !
 ! R7    R(2,32)                 1.1005         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3869         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4068         estimate D2E/DX2                !
 ! R11   R(4,33)                 1.0807         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3733         estimate D2E/DX2                !
 ! R13   R(5,34)                 1.0116         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.341          estimate D2E/DX2                !
 ! R15   R(6,35)                 1.0775         estimate D2E/DX2                !
 ! R16   R(7,81)                 2.1959         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5445         estimate D2E/DX2                !
 ! R18   R(8,36)                 1.0974         estimate D2E/DX2                !
 ! R19   R(8,37)                 1.0994         estimate D2E/DX2                !
 ! R20   R(8,38)                 1.0984         estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5485         estimate D2E/DX2                !
 ! R22   R(9,39)                 1.0993         estimate D2E/DX2                !
 ! R23   R(9,40)                 1.0969         estimate D2E/DX2                !
 ! R24   R(10,11)                1.5266         estimate D2E/DX2                !
 ! R25   R(10,41)                1.096          estimate D2E/DX2                !
 ! R26   R(10,42)                1.0993         estimate D2E/DX2                !
 ! R27   R(11,12)                1.2761         estimate D2E/DX2                !
 ! R28   R(11,13)                1.3359         estimate D2E/DX2                !
 ! R29   R(12,60)                2.1416         estimate D2E/DX2                !
 ! R30   R(13,61)                1.3717         estimate D2E/DX2                !
 ! R31   R(14,15)                1.5431         estimate D2E/DX2                !
 ! R32   R(14,43)                1.0963         estimate D2E/DX2                !
 ! R33   R(14,44)                1.0956         estimate D2E/DX2                !
 ! R34   R(14,45)                1.0973         estimate D2E/DX2                !
 ! R35   R(15,16)                1.5062         estimate D2E/DX2                !
 ! R36   R(15,46)                1.1004         estimate D2E/DX2                !
 ! R37   R(15,47)                1.1008         estimate D2E/DX2                !
 ! R38   R(16,17)                1.3865         estimate D2E/DX2                !
 ! R39   R(16,18)                1.4057         estimate D2E/DX2                !
 ! R40   R(17,20)                1.4056         estimate D2E/DX2                !
 ! R41   R(17,48)                1.0769         estimate D2E/DX2                !
 ! R42   R(18,19)                1.3733         estimate D2E/DX2                !
 ! R43   R(18,49)                1.0122         estimate D2E/DX2                !
 ! R44   R(19,20)                1.34           estimate D2E/DX2                !
 ! R45   R(19,50)                1.0774         estimate D2E/DX2                !
 ! R46   R(20,81)                2.1515         estimate D2E/DX2                !
 ! R47   R(21,22)                1.5442         estimate D2E/DX2                !
 ! R48   R(21,51)                1.0968         estimate D2E/DX2                !
 ! R49   R(21,52)                1.0966         estimate D2E/DX2                !
 ! R50   R(21,53)                1.0957         estimate D2E/DX2                !
 ! R51   R(22,23)                1.5052         estimate D2E/DX2                !
 ! R52   R(22,54)                1.0999         estimate D2E/DX2                !
 ! R53   R(22,55)                1.1            estimate D2E/DX2                !
 ! R54   R(23,24)                1.3876         estimate D2E/DX2                !
 ! R55   R(23,25)                1.4041         estimate D2E/DX2                !
 ! R56   R(24,27)                1.4016         estimate D2E/DX2                !
 ! R57   R(24,56)                1.0774         estimate D2E/DX2                !
 ! R58   R(25,26)                1.3766         estimate D2E/DX2                !
 ! R59   R(25,57)                1.0123         estimate D2E/DX2                !
 ! R60   R(26,27)                1.3372         estimate D2E/DX2                !
 ! R61   R(26,58)                1.0776         estimate D2E/DX2                !
 ! R62   R(27,81)                2.1401         estimate D2E/DX2                !
 ! R63   R(59,60)                0.9849         estimate D2E/DX2                !
 ! R64   R(59,61)                1.0982         estimate D2E/DX2                !
 ! R65   R(59,81)                2.0303         estimate D2E/DX2                !
 ! R66   R(62,63)                1.268          estimate D2E/DX2                !
 ! R67   R(62,64)                1.3671         estimate D2E/DX2                !
 ! R68   R(62,77)                1.518          estimate D2E/DX2                !
 ! R69   R(63,81)                2.3801         estimate D2E/DX2                !
 ! R70   R(64,65)                1.465          estimate D2E/DX2                !
 ! R71   R(64,71)                1.0129         estimate D2E/DX2                !
 ! R72   R(65,66)                1.5357         estimate D2E/DX2                !
 ! R73   R(65,69)                1.0976         estimate D2E/DX2                !
 ! R74   R(65,70)                1.0951         estimate D2E/DX2                !
 ! R75   R(66,67)                1.2766         estimate D2E/DX2                !
 ! R76   R(66,68)                1.3496         estimate D2E/DX2                !
 ! R77   R(67,81)                2.297          estimate D2E/DX2                !
 ! R78   R(68,72)                1.0149         estimate D2E/DX2                !
 ! R79   R(68,73)                1.476          estimate D2E/DX2                !
 ! R80   R(73,74)                1.0949         estimate D2E/DX2                !
 ! R81   R(73,75)                1.0918         estimate D2E/DX2                !
 ! R82   R(73,76)                1.0964         estimate D2E/DX2                !
 ! R83   R(77,78)                1.0965         estimate D2E/DX2                !
 ! R84   R(77,79)                1.0946         estimate D2E/DX2                !
 ! R85   R(77,80)                1.0948         estimate D2E/DX2                !
 ! A1    A(2,1,28)             110.2267         estimate D2E/DX2                !
 ! A2    A(2,1,29)             110.8909         estimate D2E/DX2                !
 ! A3    A(2,1,30)             111.9023         estimate D2E/DX2                !
 ! A4    A(28,1,29)            108.1826         estimate D2E/DX2                !
 ! A5    A(28,1,30)            107.3429         estimate D2E/DX2                !
 ! A6    A(29,1,30)            108.1488         estimate D2E/DX2                !
 ! A7    A(1,2,3)              113.8362         estimate D2E/DX2                !
 ! A8    A(1,2,31)             109.4038         estimate D2E/DX2                !
 ! A9    A(1,2,32)             109.2354         estimate D2E/DX2                !
 ! A10   A(3,2,31)             107.7215         estimate D2E/DX2                !
 ! A11   A(3,2,32)             109.991          estimate D2E/DX2                !
 ! A12   A(31,2,32)            106.3769         estimate D2E/DX2                !
 ! A13   A(2,3,4)              132.0229         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.017          estimate D2E/DX2                !
 ! A15   A(4,3,5)              104.9601         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.783          estimate D2E/DX2                !
 ! A17   A(3,4,33)             128.4966         estimate D2E/DX2                !
 ! A18   A(7,4,33)             121.7152         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.6288         estimate D2E/DX2                !
 ! A20   A(3,5,34)             125.5402         estimate D2E/DX2                !
 ! A21   A(6,5,34)             125.8262         estimate D2E/DX2                !
 ! A22   A(5,6,7)              110.1718         estimate D2E/DX2                !
 ! A23   A(5,6,35)             123.8723         estimate D2E/DX2                !
 ! A24   A(7,6,35)             125.9552         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.4563         estimate D2E/DX2                !
 ! A26   A(4,7,81)             127.1216         estimate D2E/DX2                !
 ! A27   A(6,7,81)             126.3928         estimate D2E/DX2                !
 ! A28   A(9,8,36)             110.8923         estimate D2E/DX2                !
 ! A29   A(9,8,37)             110.8425         estimate D2E/DX2                !
 ! A30   A(9,8,38)             110.8288         estimate D2E/DX2                !
 ! A31   A(36,8,37)            108.2512         estimate D2E/DX2                !
 ! A32   A(36,8,38)            108.0416         estimate D2E/DX2                !
 ! A33   A(37,8,38)            107.8663         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.9201         estimate D2E/DX2                !
 ! A35   A(8,9,39)             109.5882         estimate D2E/DX2                !
 ! A36   A(8,9,40)             109.5118         estimate D2E/DX2                !
 ! A37   A(10,9,39)            108.9063         estimate D2E/DX2                !
 ! A38   A(10,9,40)            108.3117         estimate D2E/DX2                !
 ! A39   A(39,9,40)            107.4475         estimate D2E/DX2                !
 ! A40   A(9,10,11)            111.3091         estimate D2E/DX2                !
 ! A41   A(9,10,41)            111.219          estimate D2E/DX2                !
 ! A42   A(9,10,42)            109.0886         estimate D2E/DX2                !
 ! A43   A(11,10,41)           109.0257         estimate D2E/DX2                !
 ! A44   A(11,10,42)           108.1554         estimate D2E/DX2                !
 ! A45   A(41,10,42)           107.9349         estimate D2E/DX2                !
 ! A46   A(10,11,12)           120.5464         estimate D2E/DX2                !
 ! A47   A(10,11,13)           116.9721         estimate D2E/DX2                !
 ! A48   A(12,11,13)           122.4473         estimate D2E/DX2                !
 ! A49   A(11,12,60)           104.2391         estimate D2E/DX2                !
 ! A50   A(11,13,61)           105.3009         estimate D2E/DX2                !
 ! A51   A(15,14,43)           111.0452         estimate D2E/DX2                !
 ! A52   A(15,14,44)           110.1481         estimate D2E/DX2                !
 ! A53   A(15,14,45)           111.2763         estimate D2E/DX2                !
 ! A54   A(43,14,44)           108.0492         estimate D2E/DX2                !
 ! A55   A(43,14,45)           108.3902         estimate D2E/DX2                !
 ! A56   A(44,14,45)           107.8119         estimate D2E/DX2                !
 ! A57   A(14,15,16)           113.2443         estimate D2E/DX2                !
 ! A58   A(14,15,46)           108.9385         estimate D2E/DX2                !
 ! A59   A(14,15,47)           109.2825         estimate D2E/DX2                !
 ! A60   A(16,15,46)           109.1059         estimate D2E/DX2                !
 ! A61   A(16,15,47)           109.6017         estimate D2E/DX2                !
 ! A62   A(46,15,47)           106.4395         estimate D2E/DX2                !
 ! A63   A(15,16,17)           132.9711         estimate D2E/DX2                !
 ! A64   A(15,16,18)           122.3956         estimate D2E/DX2                !
 ! A65   A(17,16,18)           104.6246         estimate D2E/DX2                !
 ! A66   A(16,17,20)           109.8998         estimate D2E/DX2                !
 ! A67   A(16,17,48)           128.6977         estimate D2E/DX2                !
 ! A68   A(20,17,48)           121.3651         estimate D2E/DX2                !
 ! A69   A(16,18,19)           108.9768         estimate D2E/DX2                !
 ! A70   A(16,18,49)           125.39           estimate D2E/DX2                !
 ! A71   A(19,18,49)           125.6071         estimate D2E/DX2                !
 ! A72   A(18,19,20)           109.822          estimate D2E/DX2                !
 ! A73   A(18,19,50)           125.2913         estimate D2E/DX2                !
 ! A74   A(20,19,50)           124.844          estimate D2E/DX2                !
 ! A75   A(17,20,19)           106.6754         estimate D2E/DX2                !
 ! A76   A(17,20,81)           126.0267         estimate D2E/DX2                !
 ! A77   A(19,20,81)           125.8466         estimate D2E/DX2                !
 ! A78   A(22,21,51)           111.2705         estimate D2E/DX2                !
 ! A79   A(22,21,52)           111.1787         estimate D2E/DX2                !
 ! A80   A(22,21,53)           110.3148         estimate D2E/DX2                !
 ! A81   A(51,21,52)           108.3            estimate D2E/DX2                !
 ! A82   A(51,21,53)           107.5476         estimate D2E/DX2                !
 ! A83   A(52,21,53)           108.0946         estimate D2E/DX2                !
 ! A84   A(21,22,23)           112.2357         estimate D2E/DX2                !
 ! A85   A(21,22,54)           109.3133         estimate D2E/DX2                !
 ! A86   A(21,22,55)           109.2228         estimate D2E/DX2                !
 ! A87   A(23,22,54)           109.5661         estimate D2E/DX2                !
 ! A88   A(23,22,55)           109.9828         estimate D2E/DX2                !
 ! A89   A(54,22,55)           106.3442         estimate D2E/DX2                !
 ! A90   A(22,23,24)           131.9023         estimate D2E/DX2                !
 ! A91   A(22,23,25)           123.4504         estimate D2E/DX2                !
 ! A92   A(24,23,25)           104.6461         estimate D2E/DX2                !
 ! A93   A(23,24,27)           109.8812         estimate D2E/DX2                !
 ! A94   A(23,24,56)           128.8893         estimate D2E/DX2                !
 ! A95   A(27,24,56)           121.2294         estimate D2E/DX2                !
 ! A96   A(23,25,26)           108.8489         estimate D2E/DX2                !
 ! A97   A(23,25,57)           125.5017         estimate D2E/DX2                !
 ! A98   A(26,25,57)           125.6424         estimate D2E/DX2                !
 ! A99   A(25,26,27)           109.7471         estimate D2E/DX2                !
 ! A100  A(25,26,58)           125.4361         estimate D2E/DX2                !
 ! A101  A(27,26,58)           124.8014         estimate D2E/DX2                !
 ! A102  A(24,27,26)           106.8748         estimate D2E/DX2                !
 ! A103  A(24,27,81)           126.7363         estimate D2E/DX2                !
 ! A104  A(26,27,81)           125.5309         estimate D2E/DX2                !
 ! A105  A(60,59,61)           100.978          estimate D2E/DX2                !
 ! A106  A(60,59,81)           120.9747         estimate D2E/DX2                !
 ! A107  A(61,59,81)           124.5806         estimate D2E/DX2                !
 ! A108  A(12,60,59)           120.0256         estimate D2E/DX2                !
 ! A109  A(63,62,64)           122.0975         estimate D2E/DX2                !
 ! A110  A(63,62,77)           121.1566         estimate D2E/DX2                !
 ! A111  A(64,62,77)           116.7373         estimate D2E/DX2                !
 ! A112  A(62,63,81)           131.7323         estimate D2E/DX2                !
 ! A113  A(62,64,65)           122.9261         estimate D2E/DX2                !
 ! A114  A(62,64,71)           118.6185         estimate D2E/DX2                !
 ! A115  A(65,64,71)           118.4375         estimate D2E/DX2                !
 ! A116  A(64,65,66)           113.4695         estimate D2E/DX2                !
 ! A117  A(64,65,69)           109.0376         estimate D2E/DX2                !
 ! A118  A(64,65,70)           108.9905         estimate D2E/DX2                !
 ! A119  A(66,65,69)           104.3104         estimate D2E/DX2                !
 ! A120  A(66,65,70)           111.6759         estimate D2E/DX2                !
 ! A121  A(69,65,70)           109.1854         estimate D2E/DX2                !
 ! A122  A(65,66,67)           120.243          estimate D2E/DX2                !
 ! A123  A(65,66,68)           116.3895         estimate D2E/DX2                !
 ! A124  A(67,66,68)           123.2447         estimate D2E/DX2                !
 ! A125  A(66,67,81)           118.7808         estimate D2E/DX2                !
 ! A126  A(66,68,72)           118.2247         estimate D2E/DX2                !
 ! A127  A(66,68,73)           123.8117         estimate D2E/DX2                !
 ! A128  A(72,68,73)           116.8356         estimate D2E/DX2                !
 ! A129  A(68,73,74)           109.6889         estimate D2E/DX2                !
 ! A130  A(68,73,75)           108.572          estimate D2E/DX2                !
 ! A131  A(68,73,76)           109.1293         estimate D2E/DX2                !
 ! A132  A(74,73,75)           109.492          estimate D2E/DX2                !
 ! A133  A(74,73,76)           110.5905         estimate D2E/DX2                !
 ! A134  A(75,73,76)           109.3348         estimate D2E/DX2                !
 ! A135  A(62,77,78)           109.1168         estimate D2E/DX2                !
 ! A136  A(62,77,79)           109.0989         estimate D2E/DX2                !
 ! A137  A(62,77,80)           113.2685         estimate D2E/DX2                !
 ! A138  A(78,77,79)           107.5156         estimate D2E/DX2                !
 ! A139  A(78,77,80)           108.4777         estimate D2E/DX2                !
 ! A140  A(79,77,80)           109.2035         estimate D2E/DX2                !
 ! A141  A(7,81,20)             98.1857         estimate D2E/DX2                !
 ! A142  A(7,81,27)             89.3917         estimate D2E/DX2                !
 ! A143  A(7,81,59)             96.4489         estimate D2E/DX2                !
 ! A144  A(7,81,67)             95.3194         estimate D2E/DX2                !
 ! A145  A(20,81,27)            98.7732         estimate D2E/DX2                !
 ! A146  A(20,81,59)            92.4528         estimate D2E/DX2                !
 ! A147  A(20,81,63)            85.1576         estimate D2E/DX2                !
 ! A148  A(27,81,63)            83.0853         estimate D2E/DX2                !
 ! A149  A(27,81,67)            85.256          estimate D2E/DX2                !
 ! A150  A(59,81,63)            90.4562         estimate D2E/DX2                !
 ! A151  A(59,81,67)            82.0956         estimate D2E/DX2                !
 ! A152  A(63,81,67)            81.9409         estimate D2E/DX2                !
 ! A153  L(13,61,59,3,-1)      180.4782         estimate D2E/DX2                !
 ! A154  L(7,81,63,20,-1)      183.3433         estimate D2E/DX2                !
 ! A155  L(20,81,67,7,-1)      193.5051         estimate D2E/DX2                !
 ! A156  L(27,81,59,7,-1)      185.8407         estimate D2E/DX2                !
 ! A157  L(13,61,59,3,-2)      194.4164         estimate D2E/DX2                !
 ! A158  L(7,81,63,20,-2)      172.8726         estimate D2E/DX2                !
 ! A159  L(20,81,67,7,-2)      176.0454         estimate D2E/DX2                !
 ! A160  L(27,81,59,7,-2)      192.2029         estimate D2E/DX2                !
 ! D1    D(28,1,2,3)           178.224          estimate D2E/DX2                !
 ! D2    D(28,1,2,31)           57.6645         estimate D2E/DX2                !
 ! D3    D(28,1,2,32)          -58.4082         estimate D2E/DX2                !
 ! D4    D(29,1,2,3)            58.4495         estimate D2E/DX2                !
 ! D5    D(29,1,2,31)          -62.1099         estimate D2E/DX2                !
 ! D6    D(29,1,2,32)         -178.1827         estimate D2E/DX2                !
 ! D7    D(30,1,2,3)           -62.4006         estimate D2E/DX2                !
 ! D8    D(30,1,2,31)          177.04           estimate D2E/DX2                !
 ! D9    D(30,1,2,32)           60.9673         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -121.7557         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             58.3546         estimate D2E/DX2                !
 ! D12   D(31,2,3,4)            -0.2571         estimate D2E/DX2                !
 ! D13   D(31,2,3,5)           179.8532         estimate D2E/DX2                !
 ! D14   D(32,2,3,4)           115.2885         estimate D2E/DX2                !
 ! D15   D(32,2,3,5)           -64.6012         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)           -179.8071         estimate D2E/DX2                !
 ! D17   D(2,3,4,33)             1.0263         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)              0.0972         estimate D2E/DX2                !
 ! D19   D(5,3,4,33)          -179.0694         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)            179.8421         estimate D2E/DX2                !
 ! D21   D(2,3,5,34)            -0.9123         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)             -0.0731         estimate D2E/DX2                !
 ! D23   D(4,3,5,34)           179.1725         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)             -0.086          estimate D2E/DX2                !
 ! D25   D(3,4,7,81)           178.0351         estimate D2E/DX2                !
 ! D26   D(33,4,7,6)           179.1472         estimate D2E/DX2                !
 ! D27   D(33,4,7,81)           -2.7317         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.0221         estimate D2E/DX2                !
 ! D29   D(3,5,6,35)          -179.6862         estimate D2E/DX2                !
 ! D30   D(34,5,6,7)          -179.2208         estimate D2E/DX2                !
 ! D31   D(34,5,6,35)            1.0709         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)              0.0382         estimate D2E/DX2                !
 ! D33   D(5,6,7,81)          -178.1007         estimate D2E/DX2                !
 ! D34   D(35,6,7,4)           179.739          estimate D2E/DX2                !
 ! D35   D(35,6,7,81)            1.6001         estimate D2E/DX2                !
 ! D36   D(4,7,81,20)          111.8788         estimate D2E/DX2                !
 ! D37   D(4,7,81,27)         -149.345          estimate D2E/DX2                !
 ! D38   D(4,7,81,59)           18.4521         estimate D2E/DX2                !
 ! D39   D(4,7,81,67)          -64.1666         estimate D2E/DX2                !
 ! D40   D(6,7,81,20)          -70.3599         estimate D2E/DX2                !
 ! D41   D(6,7,81,27)           28.4164         estimate D2E/DX2                !
 ! D42   D(6,7,81,59)         -163.7865         estimate D2E/DX2                !
 ! D43   D(6,7,81,67)          113.5947         estimate D2E/DX2                !
 ! D44   D(36,8,9,10)           60.9464         estimate D2E/DX2                !
 ! D45   D(36,8,9,39)         -177.4613         estimate D2E/DX2                !
 ! D46   D(36,8,9,40)          -59.8329         estimate D2E/DX2                !
 ! D47   D(37,8,9,10)          -59.3199         estimate D2E/DX2                !
 ! D48   D(37,8,9,39)           62.2725         estimate D2E/DX2                !
 ! D49   D(37,8,9,40)          179.9009         estimate D2E/DX2                !
 ! D50   D(38,8,9,10)         -179.0603         estimate D2E/DX2                !
 ! D51   D(38,8,9,39)          -57.4679         estimate D2E/DX2                !
 ! D52   D(38,8,9,40)           60.1605         estimate D2E/DX2                !
 ! D53   D(8,9,10,11)          -62.1154         estimate D2E/DX2                !
 ! D54   D(8,9,10,41)           59.6746         estimate D2E/DX2                !
 ! D55   D(8,9,10,42)          178.6157         estimate D2E/DX2                !
 ! D56   D(39,9,10,11)         175.908          estimate D2E/DX2                !
 ! D57   D(39,9,10,41)         -62.302          estimate D2E/DX2                !
 ! D58   D(39,9,10,42)          56.6391         estimate D2E/DX2                !
 ! D59   D(40,9,10,11)          59.3449         estimate D2E/DX2                !
 ! D60   D(40,9,10,41)        -178.8651         estimate D2E/DX2                !
 ! D61   D(40,9,10,42)         -59.924          estimate D2E/DX2                !
 ! D62   D(9,10,11,12)         -49.791          estimate D2E/DX2                !
 ! D63   D(9,10,11,13)         128.1345         estimate D2E/DX2                !
 ! D64   D(41,10,11,12)       -172.8462         estimate D2E/DX2                !
 ! D65   D(41,10,11,13)          5.0792         estimate D2E/DX2                !
 ! D66   D(42,10,11,12)         70.0327         estimate D2E/DX2                !
 ! D67   D(42,10,11,13)       -112.0419         estimate D2E/DX2                !
 ! D68   D(10,11,12,60)        171.149          estimate D2E/DX2                !
 ! D69   D(13,11,12,60)         -6.66           estimate D2E/DX2                !
 ! D70   D(10,11,13,61)       -171.7013         estimate D2E/DX2                !
 ! D71   D(12,11,13,61)          6.1815         estimate D2E/DX2                !
 ! D72   D(11,12,60,59)          0.1501         estimate D2E/DX2                !
 ! D73   D(11,13,59,60)         -6.244          estimate D2E/DX2                !
 ! D74   D(11,13,59,81)        128.7643         estimate D2E/DX2                !
 ! D75   D(43,14,15,16)        -60.0027         estimate D2E/DX2                !
 ! D76   D(43,14,15,46)         61.598          estimate D2E/DX2                !
 ! D77   D(43,14,15,47)        177.5121         estimate D2E/DX2                !
 ! D78   D(44,14,15,16)       -179.6585         estimate D2E/DX2                !
 ! D79   D(44,14,15,46)        -58.0578         estimate D2E/DX2                !
 ! D80   D(44,14,15,47)         57.8563         estimate D2E/DX2                !
 ! D81   D(45,14,15,16)         60.834          estimate D2E/DX2                !
 ! D82   D(45,14,15,46)       -177.5654         estimate D2E/DX2                !
 ! D83   D(45,14,15,47)        -61.6512         estimate D2E/DX2                !
 ! D84   D(14,15,16,17)         -4.9168         estimate D2E/DX2                !
 ! D85   D(14,15,16,18)        173.8303         estimate D2E/DX2                !
 ! D86   D(46,15,16,17)       -126.4235         estimate D2E/DX2                !
 ! D87   D(46,15,16,18)         52.3236         estimate D2E/DX2                !
 ! D88   D(47,15,16,17)        117.3908         estimate D2E/DX2                !
 ! D89   D(47,15,16,18)        -63.8621         estimate D2E/DX2                !
 ! D90   D(15,16,17,20)        178.6524         estimate D2E/DX2                !
 ! D91   D(15,16,17,48)          0.8837         estimate D2E/DX2                !
 ! D92   D(18,16,17,20)         -0.2543         estimate D2E/DX2                !
 ! D93   D(18,16,17,48)       -178.023          estimate D2E/DX2                !
 ! D94   D(15,16,18,19)       -178.671          estimate D2E/DX2                !
 ! D95   D(15,16,18,49)         -0.4486         estimate D2E/DX2                !
 ! D96   D(17,16,18,19)          0.3815         estimate D2E/DX2                !
 ! D97   D(17,16,18,49)        178.604          estimate D2E/DX2                !
 ! D98   D(16,17,20,19)          0.034          estimate D2E/DX2                !
 ! D99   D(16,17,20,81)       -166.8073         estimate D2E/DX2                !
 ! D100  D(48,17,20,19)        177.9946         estimate D2E/DX2                !
 ! D101  D(48,17,20,81)         11.1534         estimate D2E/DX2                !
 ! D102  D(16,18,19,20)         -0.3806         estimate D2E/DX2                !
 ! D103  D(16,18,19,50)        177.3302         estimate D2E/DX2                !
 ! D104  D(49,18,19,20)       -178.5982         estimate D2E/DX2                !
 ! D105  D(49,18,19,50)         -0.8874         estimate D2E/DX2                !
 ! D106  D(18,19,20,17)          0.2124         estimate D2E/DX2                !
 ! D107  D(18,19,20,81)        167.0842         estimate D2E/DX2                !
 ! D108  D(50,19,20,17)       -177.5109         estimate D2E/DX2                !
 ! D109  D(50,19,20,81)        -10.6391         estimate D2E/DX2                !
 ! D110  D(17,20,81,7)         -27.2358         estimate D2E/DX2                !
 ! D111  D(17,20,81,27)       -117.886          estimate D2E/DX2                !
 ! D112  D(17,20,81,59)         69.6413         estimate D2E/DX2                !
 ! D113  D(17,20,81,63)        159.8916         estimate D2E/DX2                !
 ! D114  D(19,20,81,7)         168.371          estimate D2E/DX2                !
 ! D115  D(19,20,81,27)         77.7208         estimate D2E/DX2                !
 ! D116  D(19,20,81,59)        -94.7519         estimate D2E/DX2                !
 ! D117  D(19,20,81,63)         -4.5015         estimate D2E/DX2                !
 ! D118  D(51,21,22,23)        -60.5631         estimate D2E/DX2                !
 ! D119  D(51,21,22,54)        177.6578         estimate D2E/DX2                !
 ! D120  D(51,21,22,55)         61.6819         estimate D2E/DX2                !
 ! D121  D(52,21,22,23)         60.2462         estimate D2E/DX2                !
 ! D122  D(52,21,22,54)        -61.5329         estimate D2E/DX2                !
 ! D123  D(52,21,22,55)       -177.5088         estimate D2E/DX2                !
 ! D124  D(53,21,22,23)       -179.8456         estimate D2E/DX2                !
 ! D125  D(53,21,22,54)         58.3753         estimate D2E/DX2                !
 ! D126  D(53,21,22,55)        -57.6006         estimate D2E/DX2                !
 ! D127  D(21,22,23,24)         21.1917         estimate D2E/DX2                !
 ! D128  D(21,22,23,25)       -158.3434         estimate D2E/DX2                !
 ! D129  D(54,22,23,24)        142.8264         estimate D2E/DX2                !
 ! D130  D(54,22,23,25)        -36.7086         estimate D2E/DX2                !
 ! D131  D(55,22,23,24)       -100.6206         estimate D2E/DX2                !
 ! D132  D(55,22,23,25)         79.8443         estimate D2E/DX2                !
 ! D133  D(22,23,24,27)       -179.1734         estimate D2E/DX2                !
 ! D134  D(22,23,24,56)          0.7021         estimate D2E/DX2                !
 ! D135  D(25,23,24,27)          0.4257         estimate D2E/DX2                !
 ! D136  D(25,23,24,56)       -179.6988         estimate D2E/DX2                !
 ! D137  D(22,23,25,26)        179.2178         estimate D2E/DX2                !
 ! D138  D(22,23,25,57)          0.1432         estimate D2E/DX2                !
 ! D139  D(24,23,25,26)         -0.4246         estimate D2E/DX2                !
 ! D140  D(24,23,25,57)       -179.4991         estimate D2E/DX2                !
 ! D141  D(23,24,27,26)         -0.2725         estimate D2E/DX2                !
 ! D142  D(23,24,27,81)        169.527          estimate D2E/DX2                !
 ! D143  D(56,24,27,26)        179.8409         estimate D2E/DX2                !
 ! D144  D(56,24,27,81)        -10.3596         estimate D2E/DX2                !
 ! D145  D(23,25,26,27)          0.2751         estimate D2E/DX2                !
 ! D146  D(23,25,26,58)       -178.3528         estimate D2E/DX2                !
 ! D147  D(57,25,26,27)        179.348          estimate D2E/DX2                !
 ! D148  D(57,25,26,58)          0.7202         estimate D2E/DX2                !
 ! D149  D(25,26,27,24)         -0.0046         estimate D2E/DX2                !
 ! D150  D(25,26,27,81)       -169.9612         estimate D2E/DX2                !
 ! D151  D(58,26,27,24)        178.6339         estimate D2E/DX2                !
 ! D152  D(58,26,27,81)          8.6773         estimate D2E/DX2                !
 ! D153  D(24,27,81,7)         -82.7221         estimate D2E/DX2                !
 ! D154  D(24,27,81,20)         15.4668         estimate D2E/DX2                !
 ! D155  D(24,27,81,63)         99.4537         estimate D2E/DX2                !
 ! D156  D(24,27,81,67)       -178.1109         estimate D2E/DX2                !
 ! D157  D(26,27,81,7)          85.2585         estimate D2E/DX2                !
 ! D158  D(26,27,81,20)       -176.5526         estimate D2E/DX2                !
 ! D159  D(26,27,81,63)        -92.5657         estimate D2E/DX2                !
 ! D160  D(26,27,81,67)        -10.1302         estimate D2E/DX2                !
 ! D161  D(61,59,60,12)          5.4504         estimate D2E/DX2                !
 ! D162  D(81,59,60,12)       -136.8045         estimate D2E/DX2                !
 ! D163  D(60,59,81,7)          99.2107         estimate D2E/DX2                !
 ! D164  D(60,59,81,20)          0.6846         estimate D2E/DX2                !
 ! D165  D(60,59,81,63)        -84.4881         estimate D2E/DX2                !
 ! D166  D(60,59,81,67)       -166.2869         estimate D2E/DX2                !
 ! D167  D(61,59,81,7)         -33.9114         estimate D2E/DX2                !
 ! D168  D(61,59,81,20)       -132.4376         estimate D2E/DX2                !
 ! D169  D(61,59,81,63)        142.3898         estimate D2E/DX2                !
 ! D170  D(61,59,81,67)         60.591          estimate D2E/DX2                !
 ! D171  D(64,62,63,81)         51.7052         estimate D2E/DX2                !
 ! D172  D(77,62,63,81)       -129.3928         estimate D2E/DX2                !
 ! D173  D(63,62,64,65)          4.4407         estimate D2E/DX2                !
 ! D174  D(63,62,64,71)       -177.124          estimate D2E/DX2                !
 ! D175  D(77,62,64,65)       -174.5071         estimate D2E/DX2                !
 ! D176  D(77,62,64,71)          3.9282         estimate D2E/DX2                !
 ! D177  D(63,62,77,78)        -65.9154         estimate D2E/DX2                !
 ! D178  D(63,62,77,79)         51.285          estimate D2E/DX2                !
 ! D179  D(63,62,77,80)        173.1419         estimate D2E/DX2                !
 ! D180  D(64,62,77,78)        113.0431         estimate D2E/DX2                !
 ! D181  D(64,62,77,79)       -129.7565         estimate D2E/DX2                !
 ! D182  D(64,62,77,80)         -7.8996         estimate D2E/DX2                !
 ! D183  D(62,63,81,20)        173.7117         estimate D2E/DX2                !
 ! D184  D(62,63,81,27)         74.2455         estimate D2E/DX2                !
 ! D185  D(62,63,81,59)        -93.8654         estimate D2E/DX2                !
 ! D186  D(62,63,81,67)        -11.9146         estimate D2E/DX2                !
 ! D187  D(62,64,65,66)        -82.7776         estimate D2E/DX2                !
 ! D188  D(62,64,65,69)         33.0            estimate D2E/DX2                !
 ! D189  D(62,64,65,70)        152.1042         estimate D2E/DX2                !
 ! D190  D(71,64,65,66)         98.7844         estimate D2E/DX2                !
 ! D191  D(71,64,65,69)       -145.4381         estimate D2E/DX2                !
 ! D192  D(71,64,65,70)        -26.3338         estimate D2E/DX2                !
 ! D193  D(64,65,66,67)         40.0569         estimate D2E/DX2                !
 ! D194  D(64,65,66,68)       -143.8426         estimate D2E/DX2                !
 ! D195  D(69,65,66,67)        -78.4816         estimate D2E/DX2                !
 ! D196  D(69,65,66,68)         97.6189         estimate D2E/DX2                !
 ! D197  D(70,65,66,67)        163.7211         estimate D2E/DX2                !
 ! D198  D(70,65,66,68)        -20.1784         estimate D2E/DX2                !
 ! D199  D(65,66,67,81)         57.6183         estimate D2E/DX2                !
 ! D200  D(68,66,67,81)       -118.2045         estimate D2E/DX2                !
 ! D201  D(65,66,68,72)          0.0306         estimate D2E/DX2                !
 ! D202  D(65,66,68,73)       -167.4242         estimate D2E/DX2                !
 ! D203  D(67,66,68,72)        176.0023         estimate D2E/DX2                !
 ! D204  D(67,66,68,73)          8.5476         estimate D2E/DX2                !
 ! D205  D(66,67,81,7)         119.7537         estimate D2E/DX2                !
 ! D206  D(66,67,81,27)       -151.3021         estimate D2E/DX2                !
 ! D207  D(66,67,81,59)         23.9593         estimate D2E/DX2                !
 ! D208  D(66,67,81,63)        -67.6324         estimate D2E/DX2                !
 ! D209  D(66,68,73,74)       -140.2722         estimate D2E/DX2                !
 ! D210  D(66,68,73,75)        -20.6621         estimate D2E/DX2                !
 ! D211  D(66,68,73,76)         98.431          estimate D2E/DX2                !
 ! D212  D(72,68,73,74)         52.1129         estimate D2E/DX2                !
 ! D213  D(72,68,73,75)        171.723          estimate D2E/DX2                !
 ! D214  D(72,68,73,76)        -69.1838         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    481 maximum allowed number of steps=    486.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.060637   -2.537636   -3.560481
      2          6           0       -3.320006   -1.178412   -3.653307
      3          6           0       -2.072874   -1.107489   -2.816120
      4          6           0       -1.688505   -0.253144   -1.793403
      5          7           0       -0.996513   -1.996418   -2.969719
      6          6           0       -0.019798   -1.663407   -2.063561
      7          7           0       -0.407416   -0.607867   -1.332831
      8          6           0       -5.222040   -0.899688   -0.147086
      9          6           0       -5.860316    0.170287    0.765739
     10          6           0       -5.234017    1.574093    0.578584
     11          6           0       -3.751894    1.573597    0.944459
     12          8           0       -3.357244    1.075931    2.051312
     13          8           0       -2.904557    2.073500    0.040756
     14          6           0       -2.257194   -4.238058    2.981720
     15          6           0       -0.984859   -3.840103    3.758837
     16          6           0       -0.183980   -2.762496    3.076117
     17          6           0       -0.312521   -2.120154    1.854089
     18          7           0        0.939693   -2.166018    3.674156
     19          6           0        1.437999   -1.205050    2.829103
     20          7           0        0.699561   -1.155101    1.712045
     21          6           0        4.697611   -3.994128   -1.486902
     22          6           0        5.171337   -2.615000   -1.995119
     23          6           0        4.201802   -1.516767   -1.649376
     24          6           0        3.211737   -1.425360   -0.681403
     25          7           0        4.142882   -0.292382   -2.334222
     26          6           0        3.142834    0.477236   -1.784099
     27          7           0        2.562269   -0.187229   -0.779337
     28          1           0       -4.974022   -2.513709   -4.166216
     29          1           0       -4.342686   -2.758960   -2.525194
     30          1           0       -3.442966   -3.367222   -3.931794
     31          1           0       -3.988927   -0.376283   -3.323608
     32          1           0       -3.078775   -0.968128   -4.706272
     33          1           0       -2.241286    0.567656   -1.359035
     34          1           0       -0.955412   -2.761550   -3.630247
     35          1           0        0.918372   -2.185435   -1.972839
     36          1           0       -4.151866   -1.010589    0.069047
     37          1           0       -5.332921   -0.626829   -1.206323
     38          1           0       -5.702081   -1.876459    0.001327
     39          1           0       -6.939047    0.231627    0.563146
     40          1           0       -5.739031   -0.124048    1.815470
     41          1           0       -5.347082    1.924496   -0.453767
     42          1           0       -5.749088    2.288213    1.236789
     43          1           0       -2.927161   -3.379268    2.857109
     44          1           0       -2.802475   -5.018022    3.524553
     45          1           0       -2.009907   -4.631327    1.987596
     46          1           0       -1.273239   -3.493316    4.762542
     47          1           0       -0.355232   -4.730991    3.906010
     48          1           0       -1.065682   -2.258205    1.096784
     49          1           0        1.303385   -2.389764    4.591882
     50          1           0        2.272572   -0.558718    3.044709
     51          1           0        4.591189   -4.000835   -0.395337
     52          1           0        3.732255   -4.268954   -1.928683
     53          1           0        5.426135   -4.768206   -1.752550
     54          1           0        5.307439   -2.656339   -3.085797
     55          1           0        6.160151   -2.391736   -1.568019
     56          1           0        2.924796   -2.149286    0.063097
     57          1           0        4.730187   -0.026487   -3.114657
     58          1           0        2.851113    1.457814   -2.122731
     59          8           0       -0.786721    1.395799    1.072800
     60          1           0       -1.221875    1.056963    1.888758
     61          1           0       -1.652222    1.785853    0.520785
     62          6           0        2.987161    2.523452    1.584813
     63          8           0        2.288062    1.472779    1.708161
     64          7           0        2.443821    3.715951    1.195354
     65          6           0        1.006785    3.904199    0.981267
     66          6           0        0.529495    3.444930   -0.404284
     67          8           0        0.994923    2.375177   -0.922712
     68          7           0       -0.444879    4.181857   -0.977771
     69          1           0        0.453720    3.267328    1.683599
     70          1           0        0.752765    4.952704    1.169568
     71          1           0        3.058280    4.511549    1.071183
     72          1           0       -0.801186    4.985041   -0.469843
     73          6           0       -1.209075    3.751675   -2.164966
     74          1           0       -1.367568    4.605985   -2.831099
     75          1           0       -0.635941    2.983398   -2.687840
     76          1           0       -2.168776    3.331579   -1.841659
     77          6           0        4.474245    2.517643    1.889747
     78          1           0        4.620478    2.333654    2.960742
     79          1           0        4.948089    1.694037    1.346273
     80          1           0        4.973172    3.456284    1.627622
     81         27           0        0.766333    0.399264    0.226017
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0968931      0.0727759      0.0660392
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5109.6453118488 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34073 LenP2D=  123908.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.43D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did    12 forward-backward iterations
 EnCoef did     3 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.42595926     A.U. after   52 cycles
            NFock= 52  Conv=0.59D-08     -V/T= 2.0372
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.21869 -19.21511 -19.19272 -19.15684 -19.14737
 Alpha  occ. eigenvalues --  -14.49874 -14.48198 -14.47975 -14.47064 -14.46447
 Alpha  occ. eigenvalues --  -14.45400 -14.43662 -14.43244 -10.41452 -10.40939
 Alpha  occ. eigenvalues --  -10.36225 -10.34711 -10.34645 -10.34597 -10.34332
 Alpha  occ. eigenvalues --  -10.33478 -10.32575 -10.31899 -10.31405 -10.30064
 Alpha  occ. eigenvalues --  -10.29758 -10.29312 -10.29144 -10.28554 -10.28319
 Alpha  occ. eigenvalues --  -10.27867 -10.27125 -10.25488 -10.25210 -10.22974
 Alpha  occ. eigenvalues --  -10.22799 -10.22192  -3.84999  -2.54336  -2.54260
 Alpha  occ. eigenvalues --   -2.54090  -1.14816  -1.13673  -1.13571  -1.11889
 Alpha  occ. eigenvalues --   -1.11524  -1.09666  -1.04745  -1.03463  -1.02651
 Alpha  occ. eigenvalues --   -0.99588  -0.99393  -0.97693  -0.97327  -0.89929
 Alpha  occ. eigenvalues --   -0.88129  -0.87682  -0.87090  -0.83286  -0.83108
 Alpha  occ. eigenvalues --   -0.82761  -0.81580  -0.81479  -0.78118  -0.74554
 Alpha  occ. eigenvalues --   -0.74309  -0.73284  -0.72555  -0.72354  -0.71650
 Alpha  occ. eigenvalues --   -0.70733  -0.70509  -0.69404  -0.69125  -0.68182
 Alpha  occ. eigenvalues --   -0.67652  -0.64959  -0.64657  -0.63101  -0.63027
 Alpha  occ. eigenvalues --   -0.62706  -0.60648  -0.58861  -0.58406  -0.57020
 Alpha  occ. eigenvalues --   -0.56457  -0.56115  -0.55222  -0.55051  -0.54940
 Alpha  occ. eigenvalues --   -0.54720  -0.54688  -0.54113  -0.54051  -0.53701
 Alpha  occ. eigenvalues --   -0.52944  -0.52872  -0.52495  -0.51958  -0.51694
 Alpha  occ. eigenvalues --   -0.51465  -0.51276  -0.51151  -0.51062  -0.51002
 Alpha  occ. eigenvalues --   -0.50730  -0.50249  -0.49865  -0.49762  -0.49184
 Alpha  occ. eigenvalues --   -0.47879  -0.47101  -0.46671  -0.46297  -0.46214
 Alpha  occ. eigenvalues --   -0.46109  -0.45958  -0.45593  -0.45270  -0.45181
 Alpha  occ. eigenvalues --   -0.44577  -0.44241  -0.43690  -0.43604  -0.43380
 Alpha  occ. eigenvalues --   -0.43073  -0.42644  -0.42557  -0.41754  -0.40812
 Alpha  occ. eigenvalues --   -0.39691  -0.39301  -0.39092  -0.38764  -0.38111
 Alpha  occ. eigenvalues --   -0.37773  -0.37656  -0.36692  -0.36473  -0.36046
 Alpha  occ. eigenvalues --   -0.35350  -0.35214  -0.33966  -0.33123  -0.32283
 Alpha  occ. eigenvalues --   -0.31724  -0.31574  -0.31014  -0.30934  -0.28967
 Alpha virt. eigenvalues --   -0.16844  -0.10238  -0.09753  -0.08987  -0.08341
 Alpha virt. eigenvalues --   -0.08051  -0.06474  -0.06016  -0.05690  -0.05370
 Alpha virt. eigenvalues --   -0.04092  -0.03724  -0.02631  -0.01983  -0.01735
 Alpha virt. eigenvalues --   -0.00305  -0.00079   0.00298   0.00980   0.02606
 Alpha virt. eigenvalues --    0.02720   0.03096   0.03924   0.04065   0.04640
 Alpha virt. eigenvalues --    0.04961   0.05796   0.05951   0.06419   0.06590
 Alpha virt. eigenvalues --    0.07205   0.07491   0.07731   0.07903   0.08102
 Alpha virt. eigenvalues --    0.08187   0.08766   0.09012   0.09396   0.09636
 Alpha virt. eigenvalues --    0.09862   0.09982   0.10079   0.10581   0.10877
 Alpha virt. eigenvalues --    0.10925   0.11271   0.11564   0.11721   0.11949
 Alpha virt. eigenvalues --    0.12222   0.12277   0.12438   0.12765   0.13029
 Alpha virt. eigenvalues --    0.13056   0.13098   0.13430   0.13752   0.13847
 Alpha virt. eigenvalues --    0.14231   0.14345   0.14487   0.14771   0.15035
 Alpha virt. eigenvalues --    0.15064   0.15306   0.16110   0.16183   0.16573
 Alpha virt. eigenvalues --    0.16725   0.17116   0.17183   0.17601   0.17938
 Alpha virt. eigenvalues --    0.18524   0.18740   0.18993   0.19786   0.19994
 Alpha virt. eigenvalues --    0.20161   0.20467   0.20773   0.20943   0.21075
 Alpha virt. eigenvalues --    0.21401   0.21852   0.21934   0.22145   0.22270
 Alpha virt. eigenvalues --    0.23062   0.23450   0.23759   0.23919   0.24203
 Alpha virt. eigenvalues --    0.24665   0.24841   0.24991   0.25272   0.25718
 Alpha virt. eigenvalues --    0.25885   0.26375   0.26853   0.27321   0.27412
 Alpha virt. eigenvalues --    0.27630   0.27945   0.28305   0.28468   0.29326
 Alpha virt. eigenvalues --    0.30078   0.30867   0.30956   0.31223   0.32164
 Alpha virt. eigenvalues --    0.32332   0.32683   0.33240   0.33474   0.33934
 Alpha virt. eigenvalues --    0.34574   0.35004   0.35296   0.35558   0.35991
 Alpha virt. eigenvalues --    0.36151   0.36658   0.37037   0.37158   0.37407
 Alpha virt. eigenvalues --    0.37602   0.38145   0.38674   0.38985   0.39340
 Alpha virt. eigenvalues --    0.39585   0.39698   0.40176   0.40578   0.40724
 Alpha virt. eigenvalues --    0.40982   0.41418   0.41957   0.42451   0.42556
 Alpha virt. eigenvalues --    0.43136   0.43486   0.43919   0.44565   0.44888
 Alpha virt. eigenvalues --    0.45247   0.45968   0.46639   0.47311   0.47407
 Alpha virt. eigenvalues --    0.48391   0.48955   0.49533   0.49818   0.50511
 Alpha virt. eigenvalues --    0.51227   0.51647   0.52759   0.52932   0.53563
 Alpha virt. eigenvalues --    0.54176   0.55164   0.55320   0.56998   0.57622
 Alpha virt. eigenvalues --    0.57732   0.58829   0.61171   0.63295   0.63560
 Alpha virt. eigenvalues --    0.63896   0.65867   0.66851   0.67772   0.69239
 Alpha virt. eigenvalues --    0.70187   0.70892   0.71471   0.73089   0.74249
 Alpha virt. eigenvalues --    0.75031   0.75262   0.75916   0.76807   0.77990
 Alpha virt. eigenvalues --    0.78492   0.79287   0.79850   0.80583   0.81044
 Alpha virt. eigenvalues --    0.82816   0.83733   0.84043   0.86061   0.86630
 Alpha virt. eigenvalues --    0.87379   0.88703   0.89197   0.89246   0.89935
 Alpha virt. eigenvalues --    0.91644   0.92501   0.93278   0.93650   0.94750
 Alpha virt. eigenvalues --    0.95368   0.96080   0.96801   0.97396   0.98093
 Alpha virt. eigenvalues --    0.99086   0.99604   1.00152   1.00375   1.00894
 Alpha virt. eigenvalues --    1.01016   1.02250   1.02774   1.02994   1.03852
 Alpha virt. eigenvalues --    1.03995   1.04795   1.04945   1.05128   1.05597
 Alpha virt. eigenvalues --    1.05617   1.06130   1.06434   1.06769   1.07002
 Alpha virt. eigenvalues --    1.07489   1.07768   1.08072   1.08250   1.09044
 Alpha virt. eigenvalues --    1.10178   1.10316   1.10781   1.11103   1.11652
 Alpha virt. eigenvalues --    1.12957   1.13589   1.13876   1.15137   1.16351
 Alpha virt. eigenvalues --    1.16629   1.16935   1.17551   1.18047   1.19180
 Alpha virt. eigenvalues --    1.20135   1.21056   1.21184   1.21452   1.23144
 Alpha virt. eigenvalues --    1.24243   1.25653   1.26205   1.26594   1.27493
 Alpha virt. eigenvalues --    1.28521   1.31018   1.36121   1.37474   1.38539
 Alpha virt. eigenvalues --    1.40630   1.43246   1.44995   1.46211   1.47508
 Alpha virt. eigenvalues --    1.47597   1.50003   1.51928   1.55237   1.55713
 Alpha virt. eigenvalues --    1.56865   1.63474   1.69304   1.70040   1.75998
 Alpha virt. eigenvalues --    1.82008   1.88183   1.90205   2.00232   2.06824
 Alpha virt. eigenvalues --    7.51376
  Beta  occ. eigenvalues --  -19.21829 -19.21494 -19.19329 -19.15690 -19.14741
  Beta  occ. eigenvalues --  -14.49876 -14.48196 -14.47974 -14.47059 -14.46435
  Beta  occ. eigenvalues --  -14.45439 -14.43593 -14.43158 -10.41443 -10.40925
  Beta  occ. eigenvalues --  -10.36227 -10.34711 -10.34645 -10.34600 -10.34333
  Beta  occ. eigenvalues --  -10.33479 -10.32573 -10.31895 -10.31406 -10.30064
  Beta  occ. eigenvalues --  -10.29762 -10.29313 -10.29143 -10.28554 -10.28319
  Beta  occ. eigenvalues --  -10.27867 -10.27125 -10.25488 -10.25210 -10.22975
  Beta  occ. eigenvalues --  -10.22799 -10.22192  -3.79410  -2.52450  -2.46579
  Beta  occ. eigenvalues --   -2.45742  -1.14774  -1.13643  -1.13583  -1.11863
  Beta  occ. eigenvalues --   -1.11495  -1.09685  -1.04854  -1.03444  -1.02627
  Beta  occ. eigenvalues --   -0.99603  -0.99426  -0.97641  -0.97262  -0.89932
  Beta  occ. eigenvalues --   -0.88126  -0.87678  -0.87080  -0.83292  -0.83109
  Beta  occ. eigenvalues --   -0.82753  -0.81574  -0.81471  -0.78114  -0.74556
  Beta  occ. eigenvalues --   -0.74314  -0.73305  -0.72547  -0.72340  -0.71607
  Beta  occ. eigenvalues --   -0.70688  -0.70497  -0.69407  -0.69101  -0.68171
  Beta  occ. eigenvalues --   -0.67648  -0.64961  -0.64667  -0.63086  -0.63015
  Beta  occ. eigenvalues --   -0.62691  -0.60602  -0.58826  -0.58388  -0.57018
  Beta  occ. eigenvalues --   -0.56452  -0.56109  -0.55209  -0.55031  -0.54914
  Beta  occ. eigenvalues --   -0.54709  -0.54649  -0.54115  -0.53983  -0.53685
  Beta  occ. eigenvalues --   -0.52949  -0.52879  -0.52459  -0.51934  -0.51680
  Beta  occ. eigenvalues --   -0.51446  -0.51208  -0.51129  -0.51026  -0.50947
  Beta  occ. eigenvalues --   -0.50671  -0.50242  -0.49827  -0.49749  -0.49166
  Beta  occ. eigenvalues --   -0.47861  -0.47099  -0.46664  -0.46280  -0.46115
  Beta  occ. eigenvalues --   -0.46039  -0.45953  -0.45390  -0.45270  -0.45147
  Beta  occ. eigenvalues --   -0.44448  -0.44120  -0.43648  -0.43506  -0.43367
  Beta  occ. eigenvalues --   -0.42973  -0.42572  -0.41538  -0.41010  -0.39950
  Beta  occ. eigenvalues --   -0.39442  -0.39251  -0.38928  -0.38566  -0.38028
  Beta  occ. eigenvalues --   -0.37689  -0.37619  -0.36423  -0.35955  -0.35260
  Beta  occ. eigenvalues --   -0.34301  -0.33880  -0.33378  -0.32342  -0.32058
  Beta  occ. eigenvalues --   -0.31410  -0.31016  -0.30896  -0.28973
  Beta virt. eigenvalues --   -0.13656  -0.10545  -0.09910  -0.09495  -0.08385
  Beta virt. eigenvalues --   -0.08088  -0.07085  -0.06455  -0.06016  -0.05676
  Beta virt. eigenvalues --   -0.05332  -0.04064  -0.03692  -0.02625  -0.01943
  Beta virt. eigenvalues --   -0.01715  -0.00299  -0.00030   0.00352   0.01020
  Beta virt. eigenvalues --    0.02609   0.02724   0.03107   0.03928   0.04075
  Beta virt. eigenvalues --    0.04646   0.04968   0.05797   0.05970   0.06437
  Beta virt. eigenvalues --    0.06615   0.07225   0.07506   0.07758   0.07905
  Beta virt. eigenvalues --    0.08106   0.08201   0.08782   0.09028   0.09405
  Beta virt. eigenvalues --    0.09649   0.09871   0.09987   0.10083   0.10592
  Beta virt. eigenvalues --    0.10885   0.10934   0.11291   0.11579   0.11729
  Beta virt. eigenvalues --    0.11965   0.12238   0.12300   0.12442   0.12775
  Beta virt. eigenvalues --    0.13034   0.13066   0.13105   0.13463   0.13760
  Beta virt. eigenvalues --    0.13878   0.14240   0.14380   0.14541   0.14778
  Beta virt. eigenvalues --    0.15049   0.15069   0.15370   0.16125   0.16212
  Beta virt. eigenvalues --    0.16581   0.16729   0.17125   0.17198   0.17617
  Beta virt. eigenvalues --    0.17967   0.18535   0.18762   0.19025   0.19813
  Beta virt. eigenvalues --    0.20002   0.20165   0.20494   0.20781   0.20948
  Beta virt. eigenvalues --    0.21089   0.21415   0.21875   0.21976   0.22157
  Beta virt. eigenvalues --    0.22274   0.23068   0.23469   0.23827   0.23996
  Beta virt. eigenvalues --    0.24207   0.24690   0.24871   0.25001   0.25286
  Beta virt. eigenvalues --    0.25724   0.25898   0.26395   0.26870   0.27347
  Beta virt. eigenvalues --    0.27436   0.27649   0.27968   0.28322   0.28475
  Beta virt. eigenvalues --    0.29341   0.30103   0.30894   0.30970   0.31249
  Beta virt. eigenvalues --    0.32182   0.32368   0.32701   0.33262   0.33499
  Beta virt. eigenvalues --    0.33944   0.34597   0.35038   0.35319   0.35579
  Beta virt. eigenvalues --    0.36000   0.36172   0.36677   0.37052   0.37169
  Beta virt. eigenvalues --    0.37415   0.37613   0.38158   0.38683   0.39005
  Beta virt. eigenvalues --    0.39359   0.39607   0.39750   0.40206   0.40590
  Beta virt. eigenvalues --    0.40739   0.40989   0.41430   0.41970   0.42460
  Beta virt. eigenvalues --    0.42559   0.43171   0.43506   0.43938   0.44597
  Beta virt. eigenvalues --    0.44907   0.45264   0.45987   0.46664   0.47319
  Beta virt. eigenvalues --    0.47441   0.48426   0.48975   0.49556   0.49845
  Beta virt. eigenvalues --    0.50526   0.51243   0.51656   0.52793   0.52945
  Beta virt. eigenvalues --    0.53605   0.54190   0.55172   0.55343   0.57006
  Beta virt. eigenvalues --    0.57640   0.57743   0.58848   0.61198   0.63338
  Beta virt. eigenvalues --    0.63618   0.63951   0.65911   0.66890   0.67801
  Beta virt. eigenvalues --    0.69265   0.70213   0.70905   0.71548   0.73094
  Beta virt. eigenvalues --    0.74260   0.75062   0.75320   0.75968   0.76849
  Beta virt. eigenvalues --    0.78024   0.78620   0.79300   0.79892   0.80618
  Beta virt. eigenvalues --    0.81274   0.82919   0.83748   0.84072   0.86265
  Beta virt. eigenvalues --    0.86659   0.87516   0.88745   0.89243   0.89715
  Beta virt. eigenvalues --    0.90209   0.91712   0.92807   0.93304   0.94052
  Beta virt. eigenvalues --    0.94865   0.95394   0.96202   0.96862   0.97461
  Beta virt. eigenvalues --    0.98232   0.99101   0.99633   1.00170   1.00391
  Beta virt. eigenvalues --    1.00967   1.01185   1.02345   1.02826   1.03020
  Beta virt. eigenvalues --    1.03883   1.04016   1.04830   1.04949   1.05268
  Beta virt. eigenvalues --    1.05632   1.05743   1.06140   1.06467   1.06866
  Beta virt. eigenvalues --    1.07080   1.07507   1.07798   1.08097   1.08267
  Beta virt. eigenvalues --    1.09117   1.10201   1.10396   1.10811   1.11111
  Beta virt. eigenvalues --    1.11690   1.13018   1.13631   1.13902   1.15290
  Beta virt. eigenvalues --    1.16362   1.16669   1.16963   1.17608   1.18134
  Beta virt. eigenvalues --    1.19212   1.20174   1.21102   1.21423   1.21671
  Beta virt. eigenvalues --    1.23192   1.24324   1.25732   1.26369   1.26767
  Beta virt. eigenvalues --    1.27685   1.28569   1.31152   1.36142   1.37487
  Beta virt. eigenvalues --    1.38553   1.40649   1.43318   1.45000   1.46218
  Beta virt. eigenvalues --    1.47518   1.47601   1.50029   1.51958   1.55296
  Beta virt. eigenvalues --    1.55724   1.56994   1.63528   1.69372   1.70085
  Beta virt. eigenvalues --    1.76067   1.81995   1.88292   1.90201   2.00287
  Beta virt. eigenvalues --    2.06813   7.50323
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.629187   0.000035
     2  C   -0.456483   0.000131
     3  C    0.375278   0.001511
     4  C   -0.386238  -0.002046
     5  N   -0.415272   0.000019
     6  C   -0.104445  -0.003821
     7  N   -0.164836   0.026884
     8  C   -0.634729  -0.000005
     9  C   -0.325072   0.000003
    10  C   -0.404850  -0.000394
    11  C    0.240723   0.000425
    12  O   -0.401307  -0.001107
    13  O   -0.542720  -0.002361
    14  C   -0.620613   0.000008
    15  C   -0.422309   0.000060
    16  C    0.332728   0.000891
    17  C   -0.301907  -0.002337
    18  N   -0.398576   0.000295
    19  C   -0.097787  -0.003236
    20  N   -0.202059   0.022753
    21  C   -0.613621  -0.000004
    22  C   -0.428408  -0.000070
    23  C    0.327170  -0.000344
    24  C   -0.323076  -0.000348
    25  N   -0.401561  -0.000530
    26  C   -0.098026  -0.000726
    27  N   -0.167197  -0.015899
    28  H    0.226715   0.000030
    29  H    0.234015  -0.000001
    30  H    0.178673  -0.000003
    31  H    0.227351   0.000017
    32  H    0.211094   0.000050
    33  H    0.345762   0.000367
    34  H    0.325000   0.000819
    35  H    0.264396   0.000554
    36  H    0.215949  -0.000001
    37  H    0.179781   0.000000
    38  H    0.196002   0.000001
    39  H    0.184672  -0.000007
    40  H    0.213413   0.000003
    41  H    0.191854   0.000017
    42  H    0.208755  -0.000011
    43  H    0.225866   0.000000
    44  H    0.218148   0.000000
    45  H    0.199074   0.000001
    46  H    0.219272   0.000028
    47  H    0.216387   0.000042
    48  H    0.273520   0.000540
    49  H    0.331448   0.000849
    50  H    0.289788   0.000336
    51  H    0.206086  -0.000003
    52  H    0.204251  -0.000001
    53  H    0.224305   0.000000
    54  H    0.207105  -0.000046
    55  H    0.231483   0.000009
    56  H    0.283800  -0.000136
    57  H    0.334305  -0.000143
    58  H    0.299312  -0.000077
    59  O   -0.759472  -0.021721
    60  H    0.425941   0.000384
    61  H    0.434457   0.000688
    62  C    0.390660   0.002812
    63  O   -0.319384   0.004035
    64  N   -0.350286   0.001908
    65  C   -0.458447  -0.000963
    66  C    0.438634   0.006595
    67  O   -0.367133  -0.001776
    68  N   -0.349486   0.004509
    69  H    0.328943  -0.000010
    70  H    0.217516   0.000157
    71  H    0.318817  -0.000140
    72  H    0.321852  -0.000102
    73  C   -0.582496  -0.000405
    74  H    0.216849   0.000085
    75  H    0.253678   0.000088
    76  H    0.296354   0.000275
    77  C   -0.720566   0.000094
    78  H    0.255238   0.000102
    79  H    0.252463  -0.000034
    80  H    0.213895   0.000381
    81  Co   0.438776   0.980017
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.010216   0.000062
     2  C   -0.018038   0.000197
     3  C    0.375278   0.001511
     4  C   -0.040476  -0.001679
     5  N   -0.090273   0.000837
     6  C    0.159951  -0.003267
     7  N   -0.164836   0.026884
     8  C   -0.042997  -0.000006
     9  C    0.073012  -0.000001
    10  C   -0.004240  -0.000387
    11  C    0.240723   0.000425
    12  O   -0.401307  -0.001107
    13  O   -0.542720  -0.002361
    14  C    0.022474   0.000009
    15  C    0.013349   0.000130
    16  C    0.332728   0.000891
    17  C   -0.028387  -0.001797
    18  N   -0.067128   0.001143
    19  C    0.192001  -0.002900
    20  N   -0.202059   0.022753
    21  C    0.021021  -0.000008
    22  C    0.010179  -0.000106
    23  C    0.327170  -0.000344
    24  C   -0.039276  -0.000484
    25  N   -0.067257  -0.000673
    26  C    0.201286  -0.000802
    27  N   -0.167197  -0.015899
    59  O    0.100926  -0.020649
    62  C    0.390660   0.002812
    63  O   -0.319384   0.004035
    64  N   -0.031469   0.001768
    65  C    0.088012  -0.000815
    66  C    0.438634   0.006595
    67  O   -0.367133  -0.001776
    68  N   -0.027634   0.004407
    73  C    0.184384   0.000043
    77  C    0.001031   0.000543
    81  Co   0.438776   0.980017
 Electronic spatial extent (au):  <R**2>=          20231.0775
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             11.7639    Y=             -0.8432    Z=             -3.6619  Tot=             12.3495
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -166.6538   YY=           -151.9913   ZZ=           -173.5251
   XY=             11.9804   XZ=              9.3958   YZ=             -1.2640
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.5971   YY=             12.0654   ZZ=             -9.4683
   XY=             11.9804   XZ=              9.3958   YZ=             -1.2640
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            250.0891  YYY=            204.1772  ZZZ=             26.7972  XYY=             82.3822
  XXY=              6.0296  XXZ=           -108.3848  XZZ=             91.4677  YZZ=           -111.0656
  YYZ=             36.2871  XYZ=             39.4328
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10947.7184 YYYY=          -6392.2563 ZZZZ=          -5067.7995 XXXY=              5.9082
 XXXZ=           -229.1645 YYYX=            161.1859 YYYZ=              4.4304 ZZZX=            192.6990
 ZZZY=           -228.5014 XXYY=          -2912.1245 XXZZ=          -2612.3609 YYZZ=          -1848.8975
 XXYZ=            187.3678 YYXZ=             70.0249 ZZXY=             62.5544
 N-N= 5.109645311849D+03 E-N=-1.462771485442D+04  KE= 1.831267342224D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00008       0.08851       0.03158       0.02953
     2  C(13)              0.00015       0.17407       0.06211       0.05806
     3  C(13)              0.00144       1.61460       0.57613       0.53857
     4  C(13)              0.00090       1.01431       0.36193       0.33834
     5  N(14)              0.00292       0.94445       0.33700       0.31503
     6  C(13)              0.00095       1.07181       0.38245       0.35752
     7  N(14)              0.05478      17.70041       6.31595       5.90422
     8  C(13)              0.00000      -0.00551      -0.00196      -0.00184
     9  C(13)              0.00002       0.02294       0.00818       0.00765
    10  C(13)             -0.00027      -0.30748      -0.10972      -0.10256
    11  C(13)              0.00019       0.21488       0.07667       0.07168
    12  O(17)             -0.00024       0.14479       0.05166       0.04830
    13  O(17)             -0.00017       0.10315       0.03681       0.03441
    14  C(13)              0.00002       0.02711       0.00967       0.00904
    15  C(13)              0.00005       0.06015       0.02146       0.02006
    16  C(13)              0.00080       0.89531       0.31947       0.29864
    17  C(13)             -0.00076      -0.85401      -0.30473      -0.28487
    18  N(14)              0.00348       1.12469       0.40132       0.37516
    19  C(13)              0.00285       3.19843       1.14128       1.06688
    20  N(14)              0.04484      14.48922       5.17011       4.83308
    21  C(13)              0.00000      -0.00157      -0.00056      -0.00052
    22  C(13)             -0.00004      -0.03940      -0.01406      -0.01314
    23  C(13)             -0.00049      -0.55100      -0.19661      -0.18379
    24  C(13)             -0.00031      -0.34759      -0.12403      -0.11594
    25  N(14)             -0.00095      -0.30585      -0.10914      -0.10202
    26  C(13)             -0.00115      -1.28765      -0.45947      -0.42951
    27  N(14)             -0.01855      -5.99414      -2.13886      -1.99943
    28  H(1)               0.00001       0.05206       0.01858       0.01737
    29  H(1)               0.00000      -0.00482      -0.00172      -0.00161
    30  H(1)               0.00000       0.00470       0.00168       0.00157
    31  H(1)               0.00001       0.03746       0.01337       0.01249
    32  H(1)               0.00002       0.08158       0.02911       0.02721
    33  H(1)               0.00017       0.75538       0.26954       0.25197
    34  H(1)               0.00019       0.86349       0.30811       0.28803
    35  H(1)               0.00017       0.74479       0.26576       0.24843
    36  H(1)               0.00000      -0.00020      -0.00007      -0.00007
    37  H(1)               0.00000       0.00046       0.00016       0.00015
    38  H(1)               0.00000       0.00135       0.00048       0.00045
    39  H(1)              -0.00001      -0.02980      -0.01063      -0.00994
    40  H(1)               0.00000      -0.00091      -0.00032      -0.00030
    41  H(1)               0.00001       0.04774       0.01704       0.01593
    42  H(1)               0.00000      -0.00979      -0.00349      -0.00326
    43  H(1)               0.00000      -0.00263      -0.00094      -0.00088
    44  H(1)               0.00000      -0.00201      -0.00072      -0.00067
    45  H(1)               0.00000       0.00102       0.00037       0.00034
    46  H(1)               0.00001       0.05937       0.02119       0.01981
    47  H(1)               0.00002       0.06985       0.02493       0.02330
    48  H(1)               0.00014       0.63907       0.22804       0.21317
    49  H(1)               0.00022       0.96920       0.34583       0.32329
    50  H(1)               0.00018       0.81842       0.29203       0.27299
    51  H(1)               0.00000      -0.00428      -0.00153      -0.00143
    52  H(1)               0.00000       0.00130       0.00046       0.00043
    53  H(1)               0.00000      -0.00168      -0.00060      -0.00056
    54  H(1)              -0.00002      -0.08505      -0.03035      -0.02837
    55  H(1)               0.00001       0.02428       0.00866       0.00810
    56  H(1)              -0.00005      -0.23638      -0.08435      -0.07885
    57  H(1)              -0.00005      -0.22839      -0.08149      -0.07618
    58  H(1)              -0.00005      -0.21070      -0.07518      -0.07028
    59  O(17)             -0.00872       5.28552       1.88600       1.76306
    60  H(1)               0.00001       0.05193       0.01853       0.01732
    61  H(1)               0.00013       0.59530       0.21242       0.19857
    62  C(13)              0.00210       2.36069       0.84235       0.78744
    63  O(17)              0.03985     -24.15417      -8.61881      -8.05696
    64  N(14)              0.00093       0.30208       0.10779       0.10076
    65  C(13)             -0.00029      -0.32222      -0.11497      -0.10748
    66  C(13)              0.00359       4.03566       1.44002       1.34615
    67  O(17)              0.03109     -18.84737      -6.72521      -6.28681
    68  N(14)              0.00219       0.70914       0.25304       0.23654
    69  H(1)              -0.00003      -0.13632      -0.04864      -0.04547
    70  H(1)               0.00007       0.30774       0.10981       0.10265
    71  H(1)              -0.00005      -0.23675      -0.08448      -0.07897
    72  H(1)              -0.00002      -0.09355      -0.03338      -0.03121
    73  C(13)             -0.00016      -0.17685      -0.06310      -0.05899
    74  H(1)               0.00004       0.18775       0.06699       0.06263
    75  H(1)               0.00002       0.10040       0.03582       0.03349
    76  H(1)               0.00013       0.59368       0.21184       0.19803
    77  C(13)              0.00049       0.55000       0.19625       0.18346
    78  H(1)               0.00009       0.39447       0.14076       0.13158
    79  H(1)              -0.00001      -0.04877      -0.01740      -0.01627
    80  H(1)               0.00014       0.64202       0.22909       0.21416
    81  Co(59)             0.00000       0.00152       0.00054       0.00051
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000303     -0.000207     -0.000096
     2   Atom        0.000541     -0.000774      0.000233
     3   Atom       -0.000020     -0.001038      0.001058
     4   Atom        0.006126     -0.004966     -0.001161
     5   Atom        0.000209     -0.000338      0.000128
     6   Atom       -0.003427      0.003180      0.000247
     7   Atom       -0.009502     -0.015216      0.024719
     8   Atom        0.001188     -0.000569     -0.000618
     9   Atom        0.000945     -0.000478     -0.000468
    10   Atom        0.000566     -0.000240     -0.000326
    11   Atom        0.002079     -0.000849     -0.001230
    12   Atom       -0.003103      0.001346      0.001757
    13   Atom       -0.003942      0.004237     -0.000294
    14   Atom       -0.000149      0.000399     -0.000250
    15   Atom       -0.000584      0.000489      0.000095
    16   Atom       -0.001616      0.001206      0.000410
    17   Atom       -0.001765      0.003039     -0.001274
    18   Atom       -0.002272     -0.000495      0.002767
    19   Atom       -0.004557     -0.002965      0.007522
    20   Atom       -0.032025      0.006245      0.025780
    21   Atom        0.000165      0.000293     -0.000459
    22   Atom        0.000520     -0.000140     -0.000381
    23   Atom        0.001449     -0.000520     -0.000929
    24   Atom        0.003403     -0.000955     -0.002448
    25   Atom        0.001484     -0.001452     -0.000032
    26   Atom        0.004251     -0.004334      0.000084
    27   Atom       -0.000011      0.001420     -0.001408
    28   Atom        0.000215     -0.000190     -0.000024
    29   Atom        0.000436     -0.000172     -0.000264
    30   Atom        0.000036     -0.000040      0.000004
    31   Atom        0.000697     -0.000679     -0.000018
    32   Atom        0.000042     -0.000523      0.000482
    33   Atom        0.005431     -0.003621     -0.001810
    34   Atom       -0.000700      0.000096      0.000604
    35   Atom       -0.003825      0.002896      0.000929
    36   Atom        0.001960     -0.000897     -0.001063
    37   Atom        0.001042     -0.000543     -0.000499
    38   Atom        0.000770     -0.000323     -0.000447
    39   Atom        0.000620     -0.000314     -0.000306
    40   Atom        0.000845     -0.000469     -0.000376
    41   Atom        0.000983     -0.000411     -0.000572
    42   Atom        0.000727     -0.000328     -0.000399
    43   Atom        0.000163      0.000122     -0.000284
    44   Atom       -0.000097      0.000246     -0.000149
    45   Atom       -0.000239      0.000741     -0.000502
    46   Atom       -0.000397      0.000062      0.000335
    47   Atom       -0.000524      0.000543     -0.000018
    48   Atom       -0.000217      0.003273     -0.003056
    49   Atom       -0.001057     -0.000183      0.001240
    50   Atom       -0.001679     -0.002935      0.004614
    51   Atom        0.000221      0.000456     -0.000677
    52   Atom       -0.000145      0.000547     -0.000402
    53   Atom        0.000103      0.000185     -0.000288
    54   Atom        0.000295     -0.000175     -0.000120
    55   Atom        0.000637     -0.000228     -0.000409
    56   Atom        0.001239      0.002374     -0.003613
    57   Atom        0.000764     -0.000943      0.000179
    58   Atom        0.001069     -0.003004      0.001936
    59   Atom        0.006787     -0.026995      0.020208
    60   Atom        0.006182     -0.005278     -0.000904
    61   Atom        0.006511     -0.000157     -0.006355
    62   Atom       -0.000262     -0.000661      0.000923
    63   Atom        0.027444     -0.017818     -0.009626
    64   Atom       -0.004296      0.001599      0.002697
    65   Atom       -0.003036      0.005848     -0.002812
    66   Atom        0.000122      0.004398     -0.004520
    67   Atom       -0.017804      0.026984     -0.009180
    68   Atom        0.004261     -0.000360     -0.003901
    69   Atom       -0.004137      0.005604     -0.001468
    70   Atom       -0.001504      0.002675     -0.001171
    71   Atom       -0.000506      0.001852     -0.001346
    72   Atom       -0.000946      0.002340     -0.001395
    73   Atom       -0.000591      0.000950     -0.000359
    74   Atom       -0.000458      0.000484     -0.000026
    75   Atom       -0.001418      0.000403      0.001015
    76   Atom        0.000430      0.000297     -0.000727
    77   Atom        0.002442     -0.001075     -0.001367
    78   Atom        0.000908     -0.000753     -0.000155
    79   Atom        0.002687     -0.001256     -0.001431
    80   Atom        0.000907     -0.000050     -0.000857
    81   Atom       -1.559093      0.801070      0.758023
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000509      0.000558      0.000337
     2   Atom        0.000461      0.001331      0.000422
     3   Atom        0.001717      0.002392      0.001389
     4   Atom        0.000733      0.007491      0.002198
     5   Atom        0.001484      0.003116      0.004061
     6   Atom       -0.001254      0.003374      0.009765
     7   Atom        0.029330      0.040828      0.031863
     8   Atom        0.000362      0.000084      0.000003
     9   Atom        0.000013     -0.000126      0.000004
    10   Atom       -0.000366     -0.000186      0.000035
    11   Atom       -0.000917     -0.000602      0.000352
    12   Atom       -0.000562     -0.002169      0.000254
    13   Atom       -0.003350     -0.006495     -0.000552
    14   Atom        0.000723     -0.000389     -0.000620
    15   Atom        0.000621     -0.000490     -0.001139
    16   Atom        0.000578     -0.000929     -0.002601
    17   Atom        0.005267     -0.001718     -0.005726
    18   Atom        0.001708     -0.000324     -0.004522
    19   Atom        0.001492      0.005954     -0.006530
    20   Atom        0.003310     -0.010767     -0.044454
    21   Atom       -0.000847     -0.000333      0.000381
    22   Atom       -0.000767     -0.000550      0.000372
    23   Atom       -0.001472     -0.001095      0.000858
    24   Atom       -0.004595     -0.002833      0.002046
    25   Atom       -0.000109     -0.001684     -0.000167
    26   Atom       -0.000299     -0.006015      0.000779
    27   Atom        0.000485      0.002122     -0.001697
    28   Atom        0.000271      0.000404      0.000197
    29   Atom        0.000600      0.000495      0.000293
    30   Atom        0.000433      0.000471      0.000427
    31   Atom        0.000174      0.001008      0.000139
    32   Atom        0.000224      0.000828      0.000267
    33   Atom       -0.000863      0.004386     -0.000420
    34   Atom        0.000582      0.000748      0.001414
    35   Atom       -0.000815     -0.000564      0.005551
    36   Atom        0.000808      0.000031     -0.000006
    37   Atom        0.000245      0.000341      0.000046
    38   Atom        0.000412      0.000025      0.000004
    39   Atom        0.000005     -0.000054     -0.000001
    40   Atom        0.000074     -0.000334     -0.000018
    41   Atom       -0.000397      0.000114     -0.000017
    42   Atom       -0.000324     -0.000180      0.000031
    43   Atom        0.000869     -0.000601     -0.000608
    44   Atom        0.000435     -0.000258     -0.000389
    45   Atom        0.000816     -0.000269     -0.000503
    46   Atom        0.000377     -0.000437     -0.000783
    47   Atom        0.000253     -0.000175     -0.000793
    48   Atom        0.005329     -0.001658     -0.002524
    49   Atom       -0.000112      0.000292     -0.001482
    50   Atom       -0.001473      0.004903     -0.002990
    51   Atom       -0.001041     -0.000162      0.000194
    52   Atom       -0.000822     -0.000380      0.000584
    53   Atom       -0.000521     -0.000204      0.000226
    54   Atom       -0.000538     -0.000593      0.000393
    55   Atom       -0.000614     -0.000417      0.000212
    56   Atom       -0.005507     -0.000542      0.000764
    57   Atom       -0.000229     -0.001369      0.000220
    58   Atom        0.002270     -0.005318     -0.002217
    59   Atom        0.036726      0.012059     -0.020810
    60   Atom       -0.004517     -0.007764      0.005247
    61   Atom       -0.006765     -0.004538      0.001785
    62   Atom        0.007150     -0.001214     -0.001832
    63   Atom        0.016470      0.031043      0.011854
    64   Atom        0.003334      0.001239      0.004500
    65   Atom        0.000142      0.000270      0.001884
    66   Atom        0.001155     -0.005965     -0.004177
    67   Atom       -0.004076      0.004782     -0.015618
    68   Atom        0.004338     -0.006374     -0.005023
    69   Atom       -0.001734     -0.000691      0.005020
    70   Atom       -0.000131      0.000046      0.000980
    71   Atom        0.001953      0.000393      0.000582
    72   Atom       -0.001417     -0.000126     -0.000001
    73   Atom       -0.001381      0.001230     -0.001658
    74   Atom       -0.000737      0.000634     -0.001017
    75   Atom       -0.001275      0.001624     -0.002626
    76   Atom       -0.001725      0.001318     -0.001101
    77   Atom        0.001719      0.001213      0.000703
    78   Atom        0.000960      0.001550      0.000637
    79   Atom        0.001165      0.000987      0.000309
    80   Atom        0.001322      0.000572      0.000378
    81   Atom        1.439913      1.697812     -0.483282
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0005    -0.070    -0.025    -0.023 -0.5761  0.8094  0.1136
     1 C(13)  Bbb    -0.0005    -0.065    -0.023    -0.022 -0.3613 -0.3769  0.8529
              Bcc     0.0010     0.135     0.048     0.045  0.7332  0.4503  0.5096
 
              Baa    -0.0010    -0.128    -0.046    -0.043 -0.6060 -0.2313  0.7611
     2 C(13)  Bbb    -0.0009    -0.123    -0.044    -0.041 -0.3246  0.9454  0.0288
              Bcc     0.0019     0.252     0.090     0.084  0.7262  0.2296  0.6480
 
              Baa    -0.0024    -0.321    -0.115    -0.107  0.7079 -0.6710 -0.2206
     3 C(13)  Bbb    -0.0015    -0.205    -0.073    -0.068 -0.3774 -0.6234  0.6848
              Bcc     0.0039     0.526     0.188     0.175  0.5971  0.4015  0.6945
 
              Baa    -0.0070    -0.941    -0.336    -0.314 -0.3628 -0.6186  0.6969
     4 C(13)  Bbb    -0.0040    -0.537    -0.192    -0.179 -0.4092  0.7777  0.4773
              Bcc     0.0110     1.478     0.527     0.493  0.8372  0.1120  0.5353
 
              Baa    -0.0045    -0.174    -0.062    -0.058 -0.2931 -0.6121  0.7345
     5 N(14)  Bbb    -0.0014    -0.054    -0.019    -0.018  0.8107 -0.5663 -0.1485
              Bcc     0.0059     0.227     0.081     0.076  0.5068  0.5519  0.6622
 
              Baa    -0.0099    -1.333    -0.476    -0.445 -0.4644 -0.5571  0.6884
     6 C(13)  Bbb    -0.0018    -0.237    -0.084    -0.079  0.8815 -0.3660  0.2985
              Bcc     0.0117     1.569     0.560     0.524  0.0857  0.7454  0.6611
 
              Baa    -0.0425    -1.639    -0.585    -0.547  0.7624 -0.6252 -0.1667
     7 N(14)  Bbb    -0.0303    -1.168    -0.417    -0.390 -0.3850 -0.6454  0.6597
              Bcc     0.0728     2.807     1.001     0.936  0.5201  0.4387  0.7328
 
              Baa    -0.0006    -0.087    -0.031    -0.029 -0.1919  0.8668  0.4603
     8 C(13)  Bbb    -0.0006    -0.083    -0.029    -0.028  0.0509 -0.4596  0.8867
              Bcc     0.0013     0.169     0.060     0.057  0.9801  0.1936  0.0441
 
              Baa    -0.0005    -0.065    -0.023    -0.022  0.0701 -0.6830  0.7270
     9 C(13)  Bbb    -0.0005    -0.063    -0.023    -0.021  0.0537  0.7304  0.6810
              Bcc     0.0010     0.128     0.046     0.043  0.9961  0.0086 -0.0879
 
              Baa    -0.0004    -0.054    -0.019    -0.018  0.3823  0.7259  0.5718
    10 C(13)  Bbb    -0.0003    -0.045    -0.016    -0.015 -0.0751 -0.5924  0.8022
              Bcc     0.0007     0.099     0.035     0.033  0.9210 -0.3496 -0.1719
 
              Baa    -0.0014    -0.193    -0.069    -0.064  0.0234 -0.4842  0.8747
    11 C(13)  Bbb    -0.0010    -0.138    -0.049    -0.046  0.3322  0.8290  0.4500
              Bcc     0.0025     0.331     0.118     0.110  0.9429 -0.2800 -0.1802
 
              Baa    -0.0040     0.287     0.102     0.096  0.9332  0.0821  0.3500
    12 O(17)  Bbb     0.0012    -0.090    -0.032    -0.030  0.0354  0.9479 -0.3166
              Bcc     0.0027    -0.197    -0.070    -0.066 -0.3577  0.3078  0.8816
 
              Baa    -0.0095     0.689     0.246     0.230  0.7925  0.2158  0.5704
    13 O(17)  Bbb     0.0032    -0.232    -0.083    -0.078 -0.3139 -0.6576  0.6849
              Bcc     0.0063    -0.457    -0.163    -0.152 -0.5228  0.7218  0.4534
 
              Baa    -0.0007    -0.089    -0.032    -0.030 -0.6247  0.6646  0.4099
    14 C(13)  Bbb    -0.0006    -0.079    -0.028    -0.026  0.5957  0.0663  0.8005
              Bcc     0.0013     0.168     0.060     0.056  0.5048  0.7443 -0.4373
 
              Baa    -0.0009    -0.119    -0.042    -0.040 -0.6000  0.6539  0.4609
    15 C(13)  Bbb    -0.0008    -0.112    -0.040    -0.037  0.7311  0.2144  0.6477
              Bcc     0.0017     0.231     0.082     0.077  0.3247  0.7256 -0.6067
 
              Baa    -0.0021    -0.288    -0.103    -0.096  0.6945  0.3626  0.6215
    16 C(13)  Bbb    -0.0015    -0.202    -0.072    -0.067  0.6925 -0.5712 -0.4407
              Bcc     0.0036     0.489     0.175     0.163  0.1952  0.7364 -0.6478
 
              Baa    -0.0063    -0.843    -0.301    -0.281 -0.5384  0.6405  0.5476
    17 C(13)  Bbb    -0.0032    -0.436    -0.156    -0.145  0.7247  0.0203  0.6888
              Bcc     0.0095     1.279     0.456     0.427  0.4301  0.7677 -0.4751
 
              Baa    -0.0044    -0.170    -0.061    -0.057 -0.5194  0.7333  0.4386
    18 N(14)  Bbb    -0.0017    -0.066    -0.024    -0.022  0.8414  0.3492  0.4125
              Bcc     0.0061     0.236     0.084     0.079 -0.1493 -0.5833  0.7984
 
              Baa    -0.0098    -1.315    -0.469    -0.439  0.6781 -0.5798 -0.4517
    19 C(13)  Bbb    -0.0023    -0.304    -0.109    -0.102  0.6769  0.7320  0.0766
              Bcc     0.0121     1.619     0.578     0.540  0.2862 -0.3577  0.8889
 
              Baa    -0.0359    -1.384    -0.494    -0.462  0.8336  0.3687  0.4114
    20 N(14)  Bbb    -0.0268    -1.034    -0.369    -0.345 -0.5414  0.6935  0.4754
              Bcc     0.0627     2.418     0.863     0.806 -0.1100 -0.6190  0.7777
 
              Baa    -0.0006    -0.085    -0.030    -0.028  0.4833  0.6738 -0.5590
    21 C(13)  Bbb    -0.0006    -0.081    -0.029    -0.027  0.5869  0.2244  0.7780
              Bcc     0.0012     0.165     0.059     0.055 -0.6496  0.7041  0.2869
 
              Baa    -0.0007    -0.088    -0.031    -0.029  0.1702  0.7329 -0.6587
    22 C(13)  Bbb    -0.0006    -0.085    -0.031    -0.029  0.6083  0.4478  0.6553
              Bcc     0.0013     0.173     0.062     0.058  0.7752 -0.5122 -0.3696
 
              Baa    -0.0016    -0.216    -0.077    -0.072 -0.0460 -0.6559  0.7534
    23 C(13)  Bbb    -0.0011    -0.153    -0.055    -0.051  0.5761  0.5988  0.5564
              Bcc     0.0027     0.369     0.132     0.123  0.8161 -0.4596 -0.3503
 
              Baa    -0.0040    -0.535    -0.191    -0.179  0.3079  0.8065 -0.5047
    24 C(13)  Bbb    -0.0035    -0.475    -0.170    -0.158  0.5236  0.2993  0.7977
              Bcc     0.0075     1.010     0.361     0.337  0.7944 -0.5099 -0.3301
 
              Baa    -0.0015    -0.060    -0.021    -0.020  0.2311  0.9051  0.3569
    25 N(14)  Bbb    -0.0010    -0.040    -0.014    -0.013  0.4914 -0.4252  0.7601
              Bcc     0.0026     0.099     0.035     0.033  0.8397 -0.0003 -0.5430
 
              Baa    -0.0048    -0.638    -0.228    -0.213 -0.3376  0.7685 -0.5435
    26 C(13)  Bbb    -0.0038    -0.512    -0.183    -0.171  0.4756  0.6375  0.6061
              Bcc     0.0086     1.150     0.410     0.384  0.8123 -0.0539 -0.5807
 
              Baa    -0.0035    -0.135    -0.048    -0.045 -0.5231  0.3229  0.7887
    27 N(14)  Bbb     0.0011     0.044     0.016     0.015  0.7933  0.5228  0.3121
              Bcc     0.0024     0.091     0.033     0.030 -0.3115  0.7890 -0.5296
 
              Baa    -0.0003    -0.176    -0.063    -0.059  0.6567 -0.5527 -0.5131
    28 H(1)   Bbb    -0.0003    -0.171    -0.061    -0.057  0.1167  0.7467 -0.6549
              Bcc     0.0007     0.347     0.124     0.116  0.7451  0.3702  0.5548
 
              Baa    -0.0005    -0.290    -0.103    -0.097 -0.5963  0.7601  0.2581
    29 H(1)   Bbb    -0.0005    -0.273    -0.097    -0.091 -0.1804 -0.4402  0.8796
              Bcc     0.0011     0.563     0.201     0.188  0.7822  0.4779  0.3997
 
              Baa    -0.0005    -0.242    -0.086    -0.081 -0.5362 -0.2661  0.8011
    30 H(1)   Bbb    -0.0004    -0.233    -0.083    -0.078 -0.5939  0.7933 -0.1340
              Bcc     0.0009     0.474     0.169     0.158  0.5999  0.5476  0.5834
 
              Baa    -0.0007    -0.392    -0.140    -0.131 -0.5070 -0.3610  0.7827
    31 H(1)   Bbb    -0.0007    -0.372    -0.133    -0.124 -0.2893  0.9266  0.2400
              Bcc     0.0014     0.764     0.273     0.255  0.8119  0.1048  0.5743
 
              Baa    -0.0006    -0.325    -0.116    -0.108 -0.6560  0.6778  0.3319
    32 H(1)   Bbb    -0.0006    -0.310    -0.110    -0.103  0.4596  0.7076 -0.5367
              Bcc     0.0012     0.635     0.226     0.212  0.5987  0.1995  0.7757
 
              Baa    -0.0039    -2.069    -0.738    -0.690 -0.4199  0.0692  0.9049
    33 H(1)   Bbb    -0.0037    -1.975    -0.705    -0.659  0.1066  0.9939 -0.0265
              Bcc     0.0076     4.044     1.443     1.349  0.9013 -0.0853  0.4247
 
              Baa    -0.0011    -0.586    -0.209    -0.196 -0.3545 -0.6370  0.6845
    34 H(1)   Bbb    -0.0010    -0.537    -0.192    -0.179  0.8786 -0.4774  0.0108
              Bcc     0.0021     1.124     0.401     0.375  0.3199  0.6053  0.7289
 
              Baa    -0.0039    -2.106    -0.751    -0.702  0.9223  0.3037 -0.2389
    35 H(1)   Bbb    -0.0037    -1.968    -0.702    -0.656  0.3768 -0.5694  0.7306
              Bcc     0.0076     4.074     1.454     1.359 -0.0858  0.7639  0.6396
 
              Baa    -0.0011    -0.594    -0.212    -0.198 -0.2479  0.9326  0.2623
    36 H(1)   Bbb    -0.0011    -0.565    -0.202    -0.189  0.0585 -0.2558  0.9650
              Bcc     0.0022     1.160     0.414     0.387  0.9670  0.2546  0.0089
 
              Baa    -0.0006    -0.311    -0.111    -0.104 -0.2212  0.8785  0.4234
    37 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101 -0.1178 -0.4551  0.8826
              Bcc     0.0012     0.614     0.219     0.205  0.9681  0.1453  0.2041
 
              Baa    -0.0005    -0.247    -0.088    -0.082 -0.3100  0.9099  0.2758
    38 H(1)   Bbb    -0.0004    -0.238    -0.085    -0.079  0.0705 -0.2672  0.9610
              Bcc     0.0009     0.485     0.173     0.162  0.9481  0.3174  0.0187
 
              Baa    -0.0003    -0.168    -0.060    -0.056 -0.0020  0.9985  0.0553
    39 H(1)   Bbb    -0.0003    -0.165    -0.059    -0.055  0.0581 -0.0551  0.9968
              Bcc     0.0006     0.332     0.119     0.111  0.9983  0.0052 -0.0579
 
              Baa    -0.0005    -0.252    -0.090    -0.084 -0.0614  0.9979 -0.0227
    40 H(1)   Bbb    -0.0005    -0.246    -0.088    -0.082  0.2452  0.0372  0.9688
              Bcc     0.0009     0.498     0.178     0.166  0.9675  0.0539 -0.2470
 
              Baa    -0.0006    -0.311    -0.111    -0.104 -0.1142 -0.1700  0.9788
    41 H(1)   Bbb    -0.0005    -0.274    -0.098    -0.091  0.2382  0.9518  0.1931
              Bcc     0.0011     0.585     0.209     0.195  0.9645 -0.2552  0.0682
 
              Baa    -0.0004    -0.236    -0.084    -0.079  0.2796  0.5883  0.7587
    42 H(1)   Bbb    -0.0004    -0.215    -0.077    -0.072  0.1175  0.7633 -0.6352
              Bcc     0.0008     0.451     0.161     0.150  0.9529 -0.2668 -0.1443
 
              Baa    -0.0007    -0.392    -0.140    -0.131 -0.4715  0.7761  0.4187
    43 H(1)   Bbb    -0.0007    -0.375    -0.134    -0.125  0.6083 -0.0575  0.7916
              Bcc     0.0014     0.767     0.274     0.256  0.6385  0.6280 -0.4450
 
              Baa    -0.0004    -0.211    -0.075    -0.070 -0.6365  0.6670  0.3873
    44 H(1)   Bbb    -0.0004    -0.204    -0.073    -0.068  0.5866  0.0926  0.8045
              Bcc     0.0008     0.415     0.148     0.138  0.5008  0.7393 -0.4502
 
              Baa    -0.0007    -0.377    -0.134    -0.126  0.7544 -0.5499 -0.3585
    45 H(1)   Bbb    -0.0007    -0.357    -0.127    -0.119  0.4586  0.0508  0.8872
              Bcc     0.0014     0.734     0.262     0.245  0.4696  0.8337 -0.2906
 
              Baa    -0.0006    -0.325    -0.116    -0.108  0.8315 -0.5508 -0.0717
    46 H(1)   Bbb    -0.0006    -0.316    -0.113    -0.106  0.4395  0.5735  0.6913
              Bcc     0.0012     0.641     0.229     0.214 -0.3397 -0.6064  0.7190
 
              Baa    -0.0006    -0.311    -0.111    -0.104  0.7622 -0.4786 -0.4360
    47 H(1)   Bbb    -0.0006    -0.307    -0.110    -0.103  0.6219  0.3542  0.6985
              Bcc     0.0012     0.618     0.221     0.206  0.1798  0.8035 -0.5675
 
              Baa    -0.0041    -2.213    -0.790    -0.738  0.6544 -0.6181 -0.4356
    48 H(1)   Bbb    -0.0038    -2.035    -0.726    -0.679  0.5042 -0.0726  0.8605
              Bcc     0.0080     4.248     1.516     1.417  0.5636  0.7827 -0.2641
 
              Baa    -0.0012    -0.620    -0.221    -0.207 -0.6124  0.6374  0.4677
    49 H(1)   Bbb    -0.0010    -0.554    -0.198    -0.185  0.7850  0.5605  0.2639
              Bcc     0.0022     1.175     0.419     0.392  0.0939 -0.5288  0.8435
 
              Baa    -0.0044    -2.346    -0.837    -0.782  0.8074 -0.2649 -0.5272
    50 H(1)   Bbb    -0.0039    -2.073    -0.740    -0.691  0.3733  0.9213  0.1088
              Bcc     0.0083     4.419     1.577     1.474  0.4569 -0.2846  0.8428
 
              Baa    -0.0007    -0.382    -0.136    -0.128 -0.5016 -0.5549  0.6637
    51 H(1)   Bbb    -0.0007    -0.374    -0.133    -0.125  0.5580  0.3788  0.7383
              Bcc     0.0014     0.756     0.270     0.252 -0.6611  0.7407  0.1197
 
              Baa    -0.0007    -0.370    -0.132    -0.123  0.7146  0.6232 -0.3177
    52 H(1)   Bbb    -0.0007    -0.359    -0.128    -0.120  0.4748 -0.0987  0.8745
              Bcc     0.0014     0.729     0.260     0.243 -0.5136  0.7758  0.3665
 
              Baa    -0.0004    -0.203    -0.073    -0.068  0.4775  0.6673 -0.5716
    53 H(1)   Bbb    -0.0004    -0.200    -0.071    -0.067  0.5902  0.2384  0.7713
              Bcc     0.0008     0.403     0.144     0.135 -0.6509  0.7056  0.2800
 
              Baa    -0.0005    -0.291    -0.104    -0.097  0.2992 -0.4560  0.8382
    54 H(1)   Bbb    -0.0005    -0.281    -0.100    -0.094  0.6288  0.7549  0.1862
              Bcc     0.0011     0.572     0.204     0.191  0.7177 -0.4713 -0.5126
 
              Baa    -0.0006    -0.296    -0.106    -0.099  0.4232  0.2270  0.8771
    55 H(1)   Bbb    -0.0005    -0.291    -0.104    -0.097  0.3181  0.8692 -0.3785
              Bcc     0.0011     0.587     0.210     0.196  0.8483 -0.4392 -0.2957
 
              Baa    -0.0038    -2.039    -0.728    -0.680 -0.5324 -0.5524  0.6414
    56 H(1)   Bbb    -0.0036    -1.920    -0.685    -0.641  0.5213  0.3830  0.7626
              Bcc     0.0074     3.959     1.413     1.321 -0.6669  0.7404  0.0840
 
              Baa    -0.0010    -0.528    -0.188    -0.176 -0.1698  0.9132 -0.3704
    57 H(1)   Bbb    -0.0009    -0.489    -0.174    -0.163  0.6123  0.3923  0.6864
              Bcc     0.0019     1.017     0.363     0.339  0.7721 -0.1103 -0.6258
 
              Baa    -0.0041    -2.162    -0.772    -0.721 -0.5861  0.7759 -0.2332
    58 H(1)   Bbb    -0.0037    -1.984    -0.708    -0.662  0.4794  0.5642  0.6722
              Bcc     0.0078     4.146     1.479     1.383 -0.6532 -0.2822  0.7026
 
              Baa    -0.0579     4.191     1.495     1.398 -0.5127  0.8067  0.2940
    59 O(17)  Bbb     0.0273    -1.972    -0.704    -0.658  0.4181 -0.0645  0.9061
              Bcc     0.0307    -2.219    -0.792    -0.740  0.7499  0.5874 -0.3043
 
              Baa    -0.0088    -4.702    -1.678    -1.569 -0.0687  0.7990 -0.5974
    60 H(1)   Bbb    -0.0047    -2.521    -0.900    -0.841  0.6301  0.4990  0.5949
              Bcc     0.0135     7.224     2.578     2.410  0.7735 -0.3356 -0.5377
 
              Baa    -0.0078    -4.172    -1.489    -1.392  0.3331  0.0751  0.9399
    61 H(1)   Bbb    -0.0042    -2.218    -0.791    -0.740  0.4502  0.8632 -0.2285
              Bcc     0.0120     6.390     2.280     2.132  0.8285 -0.4992 -0.2537
 
              Baa    -0.0076    -1.025    -0.366    -0.342 -0.6900  0.7216  0.0565
    62 C(13)  Bbb     0.0002     0.032     0.011     0.011  0.2652  0.1794  0.9473
              Bcc     0.0074     0.994     0.355     0.331  0.6735  0.6686 -0.3152
 
              Baa    -0.0282     2.042     0.729     0.681 -0.3500 -0.4070  0.8437
    63 O(17)  Bbb    -0.0228     1.647     0.588     0.549 -0.4331  0.8689  0.2395
              Bcc     0.0510    -3.689    -1.316    -1.231  0.8306  0.2816  0.4805
 
              Baa    -0.0059    -0.227    -0.081    -0.076  0.8799 -0.4611  0.1148
    64 N(14)  Bbb    -0.0017    -0.064    -0.023    -0.021 -0.3965 -0.5792  0.7123
              Bcc     0.0075     0.291     0.104     0.097  0.2620  0.6722  0.6924
 
              Baa    -0.0034    -0.452    -0.161    -0.151 -0.5790 -0.1546  0.8006
    65 C(13)  Bbb    -0.0029    -0.385    -0.138    -0.129  0.8151 -0.1350  0.5634
              Bcc     0.0062     0.838     0.299     0.280  0.0210  0.9787  0.2042
 
              Baa    -0.0092    -1.236    -0.441    -0.412  0.5073  0.2132  0.8350
    66 C(13)  Bbb     0.0013     0.180     0.064     0.060  0.7167 -0.6424 -0.2714
              Bcc     0.0079     1.055     0.377     0.352  0.4786  0.7361 -0.4787
 
              Baa    -0.0202     1.460     0.521     0.487  0.8579 -0.0932 -0.5054
    67 O(17)  Bbb    -0.0132     0.956     0.341     0.319  0.5026  0.3569  0.7874
              Bcc     0.0334    -2.416    -0.862    -0.806 -0.1070  0.9295 -0.3531
 
              Baa    -0.0084    -0.322    -0.115    -0.107  0.3099  0.3795  0.8717
    68 N(14)  Bbb    -0.0028    -0.109    -0.039    -0.036 -0.6000  0.7893 -0.1303
              Bcc     0.0112     0.431     0.154     0.144  0.7375  0.4827 -0.4724
 
              Baa    -0.0045    -2.396    -0.855    -0.799  0.9061  0.3026 -0.2956
    69 H(1)   Bbb    -0.0040    -2.130    -0.760    -0.710  0.3972 -0.3681  0.8407
              Bcc     0.0085     4.526     1.615     1.510 -0.1456  0.8792  0.4537
 
              Baa    -0.0015    -0.826    -0.295    -0.275  0.8823  0.1322 -0.4517
    70 H(1)   Bbb    -0.0014    -0.729    -0.260    -0.243  0.4699 -0.1937  0.8612
              Bcc     0.0029     1.555     0.555     0.519 -0.0264  0.9721  0.2331
 
              Baa    -0.0016    -0.868    -0.310    -0.290  0.8509 -0.4265 -0.3067
    71 H(1)   Bbb    -0.0014    -0.768    -0.274    -0.256  0.1967 -0.2827  0.9388
              Bcc     0.0031     1.636     0.584     0.546  0.4871  0.8592  0.1567
 
              Baa    -0.0016    -0.832    -0.297    -0.277  0.7607  0.2766  0.5872
    72 H(1)   Bbb    -0.0013    -0.698    -0.249    -0.233 -0.5475 -0.2124  0.8094
              Bcc     0.0029     1.530     0.546     0.510 -0.3486  0.9372  0.0101
 
              Baa    -0.0017    -0.231    -0.082    -0.077 -0.6623  0.1168  0.7401
    73 C(13)  Bbb    -0.0013    -0.173    -0.062    -0.058  0.5956  0.6813  0.4255
              Bcc     0.0030     0.404     0.144     0.135 -0.4545  0.7226 -0.5208
 
              Baa    -0.0009    -0.487    -0.174    -0.162  0.8298  0.0320 -0.5572
    74 H(1)   Bbb    -0.0008    -0.427    -0.152    -0.142  0.3801  0.6985  0.6063
              Bcc     0.0017     0.913     0.326     0.305 -0.4086  0.7149 -0.5674
 
              Baa    -0.0022    -1.191    -0.425    -0.397  0.8701 -0.0658 -0.4884
    75 H(1)   Bbb    -0.0019    -1.007    -0.359    -0.336  0.3480  0.7837  0.5145
              Bcc     0.0041     2.198     0.784     0.733  0.3489 -0.6176  0.7048
 
              Baa    -0.0016    -0.848    -0.303    -0.283 -0.5750 -0.0492  0.8167
    76 H(1)   Bbb    -0.0013    -0.699    -0.249    -0.233  0.4838  0.7846  0.3878
              Bcc     0.0029     1.547     0.552     0.516  0.6598 -0.6181  0.4273
 
              Baa    -0.0020    -0.262    -0.094    -0.088 -0.1040  0.7371 -0.6677
    77 C(13)  Bbb    -0.0016    -0.212    -0.076    -0.071 -0.4497  0.5640  0.6926
              Bcc     0.0035     0.475     0.169     0.158  0.8871  0.3723  0.2728
 
              Baa    -0.0013    -0.680    -0.243    -0.227 -0.6374  0.3137  0.7038
    78 H(1)   Bbb    -0.0012    -0.617    -0.220    -0.206 -0.0688  0.8866 -0.4575
              Bcc     0.0024     1.297     0.463     0.433  0.7674  0.3400  0.5435
 
              Baa    -0.0017    -0.893    -0.319    -0.298 -0.1024 -0.3915  0.9145
    79 H(1)   Bbb    -0.0016    -0.833    -0.297    -0.278 -0.3216  0.8830  0.3420
              Bcc     0.0032     1.726     0.616     0.576  0.9413  0.2591  0.2163
 
              Baa    -0.0010    -0.549    -0.196    -0.183 -0.3761  0.1552  0.9135
    80 H(1)   Bbb    -0.0010    -0.518    -0.185    -0.173 -0.4728  0.8157 -0.3333
              Bcc     0.0020     1.067     0.381     0.356  0.7969  0.5572  0.2334
 
              Baa    -3.0425  -384.202  -137.093  -128.156  0.8322 -0.3643 -0.4181
    81 Co(59) Bbb     1.2557   158.571    56.582    52.894  0.0565  0.8057 -0.5896
              Bcc     1.7868   225.631    80.511    75.262  0.5517  0.4671  0.6910
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34073 LenP2D=  123908.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000027259    0.000073572   -0.000065549
      3        6           0.000489725    0.000090259   -0.000244300
      4        6           0.000378846   -0.000853596   -0.000748554
      5        7          -0.000874164   -0.000152631    0.000494134
      6        6           0.002001377   -0.000543800   -0.001746099
      7        7           0.003546717   -0.004851911   -0.006054427
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000003069    0.000175379    0.000004265
     10        6           0.000091169   -0.000006288    0.000053428
     11        6          -0.000971199    0.000399647   -0.000243196
     12        8           0.001006511   -0.000562376    0.000205603
     13        8           0.002617509   -0.000033563   -0.001700308
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000013710   -0.000021979    0.000099765
     16        6           0.000490425   -0.000367778    0.000201618
     17        6          -0.000593774   -0.000682909    0.001289421
     18        7          -0.000414765    0.000516881    0.000006562
     19        6           0.001250977   -0.001880811    0.001051186
     20        7          -0.001367470   -0.007419706    0.007755913
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000028590    0.000012070   -0.000224242
     23        6          -0.000764136   -0.000574992   -0.000625252
     24        6          -0.000792840    0.001259880   -0.001850317
     25        7          -0.000939845   -0.000049273   -0.001522089
     26        6          -0.002009237   -0.003518090    0.000483427
     27        7          -0.019264433    0.001648059   -0.010195488
     28        1          -0.000029482    0.000020259    0.000014935
     29        1           0.000026855    0.000005208   -0.000021476
     30        1           0.000004627   -0.000018469   -0.000022918
     31        1          -0.000035411   -0.000033122   -0.000006037
     32        1           0.000000314   -0.000005929    0.000026926
     33        1           0.000242422    0.000229549    0.000282127
     34        1           0.000078170   -0.000033575   -0.000094353
     35        1          -0.000226535   -0.000049388   -0.000116330
     36        1          -0.000028490    0.000054679    0.000027227
     37        1           0.000009071    0.000024781   -0.000028704
     38        1           0.000023578   -0.000052114   -0.000003737
     39        1           0.000047213   -0.000074356   -0.000022278
     40        1          -0.000035534    0.000004943    0.000004393
     41        1           0.000014776    0.000015813   -0.000042055
     42        1           0.000111448   -0.000027153    0.000012882
     43        1           0.000002006   -0.000023720    0.000002753
     44        1          -0.000019012    0.000010411   -0.000007023
     45        1           0.000018152   -0.000012869    0.000009830
     46        1          -0.000022379   -0.000012559   -0.000028481
     47        1          -0.000019015    0.000035810    0.000004957
     48        1           0.000210739   -0.000156738    0.000060897
     49        1           0.000107200   -0.000048506    0.000109977
     50        1          -0.000184264   -0.000084392    0.000145222
     51        1           0.000015268    0.000004033   -0.000006593
     52        1          -0.000001660   -0.000005152    0.000014883
     53        1          -0.000009982   -0.000025038    0.000001809
     54        1          -0.000087508   -0.000061466    0.000012231
     55        1          -0.000004747   -0.000016677   -0.000022923
     56        1          -0.000202500   -0.000253016    0.000224672
     57        1          -0.000188012   -0.000372896   -0.000158973
     58        1          -0.000328511    0.000229626   -0.000019060
     59        8           0.016486997    0.011565857    0.005660641
     60        1           0.000753275    0.003856397   -0.000817468
     61        1          -0.003130953    0.000952323    0.005346603
     62        6          -0.001362895    0.001100960    0.000639505
     63        8          -0.001413750    0.001420304    0.001199185
     64        7          -0.000351325   -0.000640674    0.000266739
     65        6           0.000157652    0.000261702    0.000074311
     66        6           0.000201858    0.000866086   -0.001548651
     67        8          -0.001032451    0.005202180    0.000033927
     68        7          -0.000249660    0.000288315    0.000101036
     69        1           0.000310118    0.000001324   -0.000146153
     70        1          -0.000047605   -0.000090592    0.000010668
     71        1          -0.000107395   -0.000024675   -0.000028249
     72        1           0.000243265   -0.000279570    0.000098199
     73        6          -0.000016350    0.000028997    0.000126673
     74        1          -0.000015273   -0.000013494   -0.000021512
     75        1          -0.000037011    0.000069047   -0.000081040
     76        1           0.000075831   -0.000041678    0.000117500
     77        6           0.000048177    0.000127652   -0.000252087
     78        1           0.000056624   -0.000015590   -0.000011569
     79        1           0.000006327    0.000018450    0.000026473
     80        1          -0.000010921   -0.000044490    0.000017707
     81       27           0.006080452   -0.006574857    0.002391488
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019264433 RMS     0.002355273

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.026791914 RMS     0.002023892
 Search for a local minimum.
 Step number   1 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00256
     Eigenvalues ---    0.00341   0.00397   0.00487   0.00527   0.00529
     Eigenvalues ---    0.00687   0.00692   0.00725   0.00767   0.00851
     Eigenvalues ---    0.01017   0.01105   0.01232   0.01293   0.01304
     Eigenvalues ---    0.01345   0.01366   0.01372   0.01395   0.01439
     Eigenvalues ---    0.01462   0.01569   0.01626   0.01685   0.01817
     Eigenvalues ---    0.01829   0.01835   0.01904   0.01925   0.01944
     Eigenvalues ---    0.02075   0.02108   0.02122   0.02244   0.02271
     Eigenvalues ---    0.02274   0.02276   0.02359   0.02459   0.02737
     Eigenvalues ---    0.03025   0.03155   0.03391   0.03538   0.03759
     Eigenvalues ---    0.03911   0.04051   0.04115   0.04368   0.04743
     Eigenvalues ---    0.05106   0.05256   0.05346   0.05364   0.05381
     Eigenvalues ---    0.05394   0.05398   0.05428   0.05447   0.05471
     Eigenvalues ---    0.05508   0.05511   0.05514   0.05534   0.06355
     Eigenvalues ---    0.06408   0.06778   0.06897   0.06976   0.07244
     Eigenvalues ---    0.07417   0.07473   0.07474   0.07642   0.08281
     Eigenvalues ---    0.08756   0.08928   0.09118   0.09280   0.09317
     Eigenvalues ---    0.09471   0.09590   0.09720   0.10010   0.10372
     Eigenvalues ---    0.10490   0.11777   0.11874   0.12329   0.12795
     Eigenvalues ---    0.12922   0.12946   0.13000   0.13369   0.14107
     Eigenvalues ---    0.15481   0.15776   0.15977   0.15983   0.15990
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15998   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16050   0.17147   0.17472   0.20154   0.20997
     Eigenvalues ---    0.21575   0.21599   0.21823   0.22058   0.22150
     Eigenvalues ---    0.22397   0.22725   0.22766   0.22807   0.23415
     Eigenvalues ---    0.23434   0.23501   0.24369   0.24624   0.24795
     Eigenvalues ---    0.24826   0.24957   0.24988   0.24997   0.27138
     Eigenvalues ---    0.27674   0.27951   0.27972   0.28101   0.28194
     Eigenvalues ---    0.29429   0.30556   0.31414   0.31517   0.31682
     Eigenvalues ---    0.32612   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33746   0.33758   0.33759   0.33803
     Eigenvalues ---    0.33856   0.33947   0.33971   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34086   0.34093
     Eigenvalues ---    0.34100   0.34123   0.34164   0.34173   0.34173
     Eigenvalues ---    0.34213   0.34225   0.34258   0.34259   0.34283
     Eigenvalues ---    0.34600   0.34920   0.35035   0.35907   0.36281
     Eigenvalues ---    0.36304   0.36313   0.36316   0.36365   0.39033
     Eigenvalues ---    0.39453   0.39729   0.42315   0.42482   0.42641
     Eigenvalues ---    0.45060   0.45160   0.45228   0.45491   0.45593
     Eigenvalues ---    0.45602   0.45606   0.45699   0.48678   0.48732
     Eigenvalues ---    0.48786   0.49012   0.49198   0.54752   0.54963
     Eigenvalues ---    0.55112   0.55517   0.55796   0.71173   0.71263
     Eigenvalues ---    0.744761000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.58502607D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.837
 Iteration  1 RMS(Cart)=  0.07438965 RMS(Int)=  0.00106459
 Iteration  2 RMS(Cart)=  0.00249356 RMS(Int)=  0.00010499
 New curvilinear step failed, DQL= 2.32D-05 SP=-4.66D-02.
 ITry= 1 IFail=1 DXMaxC= 4.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06700287 RMS(Int)=  0.00086319
 Iteration  2 RMS(Cart)=  0.00201672 RMS(Int)=  0.00008498
 New curvilinear step failed, DQL= 1.56D-05 SP=-4.96D-02.
 ITry= 2 IFail=1 DXMaxC= 3.83D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05959896 RMS(Int)=  0.00068262
 Iteration  2 RMS(Cart)=  0.00159120 RMS(Int)=  0.00006710
 New curvilinear step failed, DQL= 1.01D-05 SP=-5.10D-02.
 ITry= 3 IFail=1 DXMaxC= 3.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05217997 RMS(Int)=  0.00052299
 Iteration  2 RMS(Cart)=  0.00121667 RMS(Int)=  0.00005134
 New curvilinear step failed, DQL= 6.34D-06 SP=-5.08D-02.
 ITry= 4 IFail=1 DXMaxC= 3.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04474798 RMS(Int)=  0.00038445
 Iteration  2 RMS(Cart)=  0.00089280 RMS(Int)=  0.00003769
 New curvilinear step failed, DQL= 3.82D-06 SP=-4.76D-02.
 ITry= 5 IFail=1 DXMaxC= 2.57D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03730506 RMS(Int)=  0.00026708
 Iteration  2 RMS(Cart)=  0.00061931 RMS(Int)=  0.00002615
 New curvilinear step failed, DQL= 2.23D-06 SP=-4.09D-02.
 ITry= 6 IFail=1 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02985330 RMS(Int)=  0.00017096
 Iteration  2 RMS(Cart)=  0.00039596 RMS(Int)=  0.00001673
 New curvilinear step failed, DQL= 1.25D-06 SP=-3.11D-02.
 ITry= 7 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02239482 RMS(Int)=  0.00009617
 Iteration  2 RMS(Cart)=  0.00022252 RMS(Int)=  0.00000940
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000940
 ITry= 8 IFail=0 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69435   0.00069   0.00000   0.00000   0.00000  -7.69435
    Y1        4.79988  -0.00039   0.00000   0.00000   0.00000   4.79988
    Z1        6.72644  -0.00059   0.00000   0.00000   0.00000   6.72644
    X8       -9.88380   0.00014   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00091   0.00000   0.00000   0.00000   1.69836
    Z8        0.27726   0.00025   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474   0.00022   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00056   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63736   0.00031   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00102   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514   0.00000   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229   0.00001   0.00000   0.00000   0.00000   2.81229
    R1        2.93038   0.00064   0.00000   0.00164   0.00046   2.93084
    R2        2.07161   0.00003   0.00000   0.00008   0.00004   2.07165
    R3        2.07040   0.00001   0.00000   0.00003   0.00000   2.07040
    R4        2.07664  -0.00002   0.00000  -0.00005  -0.00001   2.07663
    R5        2.84167   0.00088   0.00000   0.00192   0.00056   2.84223
    R6        2.06972   0.00005   0.00000   0.00011   0.00003   2.06975
    R7        2.07968   0.00003   0.00000   0.00006   0.00002   2.07970
    R8        2.62093   0.00050   0.00000   0.00100   0.00028   2.62121
    R9        2.65393   0.00002   0.00000   0.00004   0.00001   2.65395
   R10        2.65851  -0.00048   0.00000  -0.00096  -0.00030   2.65820
   R11        2.04226  -0.00041   0.00000  -0.00092  -0.00028   2.04199
   R12        2.59519   0.00088   0.00000   0.00121   0.00036   2.59555
   R13        1.91172  -0.00008   0.00000  -0.00015  -0.00004   1.91168
   R14        2.53419  -0.00109   0.00000  -0.00167  -0.00050   2.53369
   R15        2.03609  -0.00021   0.00000  -0.00047  -0.00014   2.03595
   R16        4.14966  -0.01073   0.00000  -0.08519  -0.02558   4.12408
   R17        2.91869  -0.00082   0.00000  -0.00104  -0.00030   2.91839
   R18        2.07378  -0.00003   0.00000  -0.00006   0.00000   2.07378
   R19        2.07761  -0.00003   0.00000  -0.00008  -0.00003   2.07757
   R20        2.07573  -0.00006   0.00000  -0.00013  -0.00006   2.07567
   R21        2.92630  -0.00062   0.00000  -0.00207  -0.00061   2.92569
   R22        2.07738  -0.00005   0.00000  -0.00011  -0.00003   2.07735
   R23        2.07292  -0.00001   0.00000  -0.00002   0.00000   2.07291
   R24        2.88488  -0.00015   0.00000  -0.00185  -0.00054   2.88435
   R25        2.07123  -0.00005   0.00000  -0.00011  -0.00003   2.07119
   R26        2.07741  -0.00004   0.00000  -0.00010  -0.00003   2.07738
   R27        2.41156   0.00009   0.00000  -0.00012  -0.00003   2.41153
   R28        2.52444   0.00046   0.00000   0.00014   0.00005   2.52449
   R29        4.04710  -0.00061   0.00000  -0.01475  -0.00442   4.04268
   R30        2.59210  -0.00262   0.00000  -0.01391  -0.00416   2.58794
   R31        2.91601   0.00016   0.00000   0.00103   0.00030   2.91631
   R32        2.07173   0.00002   0.00000   0.00004   0.00001   2.07174
   R33        2.07039   0.00002   0.00000   0.00005   0.00002   2.07041
   R34        2.07362   0.00001   0.00000   0.00002   0.00001   2.07363
   R35        2.84638   0.00062   0.00000   0.00289   0.00086   2.84724
   R36        2.07943   0.00004   0.00000   0.00009   0.00003   2.07945
   R37        2.08022   0.00002   0.00000   0.00004   0.00001   2.08023
   R38        2.62017   0.00045   0.00000   0.00175   0.00053   2.62070
   R39        2.65645   0.00032   0.00000   0.00070   0.00021   2.65665
   R40        2.65627  -0.00061   0.00000  -0.00019  -0.00006   2.65621
   R41        2.03514  -0.00012   0.00000  -0.00028  -0.00008   2.03506
   R42        2.59511   0.00023   0.00000   0.00014   0.00004   2.59515
   R43        1.91279  -0.00007   0.00000  -0.00013  -0.00004   1.91275
   R44        2.53224  -0.00113   0.00000  -0.00186  -0.00056   2.53168
   R45        2.03595  -0.00012   0.00000  -0.00027  -0.00008   2.03587
   R46        4.06567  -0.01408   0.00000  -0.09939  -0.02982   4.03585
   R47        2.91820  -0.00034   0.00000  -0.00165  -0.00049   2.91772
   R48        2.07258   0.00001   0.00000   0.00001   0.00001   2.07259
   R49        2.07234   0.00001   0.00000   0.00001   0.00000   2.07234
   R50        2.07053  -0.00002   0.00000  -0.00006  -0.00002   2.07051
   R51        2.84443   0.00046   0.00000   0.00050   0.00016   2.84459
   R52        2.07854   0.00000   0.00000   0.00000   0.00000   2.07854
   R53        2.07871   0.00001   0.00000   0.00002   0.00001   2.07872
   R54        2.62227  -0.00006   0.00000   0.00057   0.00017   2.62244
   R55        2.65344   0.00087   0.00000   0.00143   0.00043   2.65387
   R56        2.64856  -0.00049   0.00000  -0.00097  -0.00028   2.64828
   R57        2.03590  -0.00027   0.00000  -0.00060  -0.00018   2.03572
   R58        2.60141  -0.00171   0.00000  -0.00343  -0.00103   2.60038
   R59        1.91293  -0.00013   0.00000  -0.00024  -0.00007   1.91286
   R60        2.52695  -0.00143   0.00000  -0.00228  -0.00068   2.52627
   R61        2.03644  -0.00013   0.00000  -0.00028  -0.00008   2.03636
   R62        4.04423  -0.02679   0.00000  -0.19117  -0.05735   3.98689
   R63        1.86112   0.00107   0.00000   0.00170   0.00051   1.86163
   R64        2.07522   0.00221   0.00000   0.00489   0.00148   2.07670
   R65        3.83670  -0.02391   0.00000  -0.13936  -0.04180   3.79490
   R66        2.39620  -0.00114   0.00000  -0.00129  -0.00039   2.39582
   R67        2.58344   0.00021   0.00000   0.00022   0.00006   2.58350
   R68        2.86867   0.00014   0.00000   0.00037   0.00011   2.86879
   R69        4.49772  -0.00350   0.00000  -0.03733  -0.01120   4.48653
   R70        2.76852  -0.00083   0.00000  -0.00185  -0.00056   2.76797
   R71        1.91409  -0.00005   0.00000  -0.00009  -0.00003   1.91407
   R72        2.90212  -0.00027   0.00000  -0.00082  -0.00025   2.90187
   R73        2.07419  -0.00006   0.00000  -0.00015  -0.00004   2.07414
   R74        2.06953   0.00010   0.00000   0.00022   0.00007   2.06959
   R75        2.41246  -0.00023   0.00000  -0.00022  -0.00007   2.41240
   R76        2.55033   0.00012   0.00000   0.00017   0.00005   2.55038
   R77        4.34064  -0.00578   0.00000  -0.05329  -0.01598   4.32466
   R78        1.91791   0.00009   0.00000   0.00016   0.00005   1.91796
   R79        2.78918   0.00012   0.00000   0.00028   0.00008   2.78926
   R80        2.06897   0.00000   0.00000   0.00000   0.00000   2.06897
   R81        2.06329  -0.00001   0.00000  -0.00002  -0.00001   2.06328
   R82        2.07184  -0.00012   0.00000  -0.00027  -0.00008   2.07176
   R83        2.07204   0.00002   0.00000   0.00004   0.00001   2.07206
   R84        2.06855   0.00003   0.00000   0.00007   0.00002   2.06857
   R85        2.06896   0.00004   0.00000   0.00009   0.00003   2.06898
    A1        1.92382   0.00004   0.00000   0.00029   0.00009   1.92391
    A2        1.93541  -0.00002   0.00000  -0.00015  -0.00003   1.93538
    A3        1.95306  -0.00002   0.00000  -0.00015  -0.00004   1.95302
    A4        1.88814   0.00000   0.00000   0.00010   0.00003   1.88817
    A5        1.87349   0.00000   0.00000   0.00005   0.00000   1.87349
    A6        1.88755   0.00000   0.00000  -0.00013  -0.00004   1.88751
    A7        1.98682   0.00135   0.00000   0.00439   0.00129   1.98810
    A8        1.90946  -0.00028   0.00000   0.00016   0.00005   1.90951
    A9        1.90652  -0.00048   0.00000  -0.00227  -0.00066   1.90585
   A10        1.88009  -0.00041   0.00000  -0.00045  -0.00013   1.87997
   A11        1.91971  -0.00042   0.00000  -0.00158  -0.00047   1.91924
   A12        1.85663   0.00017   0.00000  -0.00052  -0.00016   1.85647
   A13        2.30423   0.00014   0.00000   0.00075   0.00021   2.30444
   A14        2.14705   0.00002   0.00000  -0.00084  -0.00024   2.14681
   A15        1.83190  -0.00016   0.00000   0.00008   0.00003   1.83193
   A16        1.91607  -0.00038   0.00000  -0.00168  -0.00051   1.91557
   A17        2.24269   0.00016   0.00000   0.00071   0.00021   2.24290
   A18        2.12433   0.00023   0.00000   0.00104   0.00031   2.12464
   A19        1.89593   0.00011   0.00000   0.00065   0.00019   1.89612
   A20        2.19109   0.00004   0.00000   0.00011   0.00003   2.19112
   A21        2.19608  -0.00014   0.00000  -0.00074  -0.00022   2.19586
   A22        1.92286  -0.00057   0.00000  -0.00201  -0.00061   1.92225
   A23        2.16198   0.00034   0.00000   0.00126   0.00038   2.16236
   A24        2.19833   0.00023   0.00000   0.00074   0.00023   2.19856
   A25        1.85801   0.00100   0.00000   0.00296   0.00090   1.85891
   A26        2.21869   0.00090   0.00000   0.00404   0.00118   2.21987
   A27        2.20597  -0.00190   0.00000  -0.00708  -0.00210   2.20387
   A28        1.93544   0.00008   0.00000   0.00042   0.00011   1.93555
   A29        1.93457   0.00002   0.00000   0.00012   0.00004   1.93460
   A30        1.93433  -0.00004   0.00000  -0.00024  -0.00007   1.93426
   A31        1.88934  -0.00003   0.00000  -0.00003  -0.00002   1.88932
   A32        1.88568  -0.00003   0.00000  -0.00021  -0.00006   1.88562
   A33        1.88262   0.00000   0.00000  -0.00007   0.00000   1.88262
   A34        1.97083  -0.00076   0.00000  -0.00526  -0.00155   1.96928
   A35        1.91268   0.00024   0.00000   0.00244   0.00071   1.91339
   A36        1.91134   0.00025   0.00000   0.00044   0.00013   1.91147
   A37        1.90077   0.00016   0.00000   0.00106   0.00031   1.90109
   A38        1.89040   0.00026   0.00000   0.00109   0.00032   1.89071
   A39        1.87531  -0.00012   0.00000   0.00047   0.00015   1.87546
   A40        1.94271   0.00052   0.00000  -0.00429  -0.00124   1.94147
   A41        1.94114  -0.00011   0.00000  -0.00078  -0.00025   1.94089
   A42        1.90396  -0.00010   0.00000   0.00331   0.00098   1.90494
   A43        1.90286  -0.00013   0.00000  -0.00053  -0.00017   1.90269
   A44        1.88767  -0.00028   0.00000   0.00195   0.00056   1.88823
   A45        1.88382   0.00007   0.00000   0.00057   0.00018   1.88400
   A46        2.10393   0.00041   0.00000   0.00084   0.00028   2.10421
   A47        2.04155  -0.00019   0.00000  -0.00147  -0.00043   2.04111
   A48        2.13711  -0.00020   0.00000   0.00056   0.00014   2.13725
   A49        1.81931   0.00059   0.00000   0.00245   0.00069   1.82001
   A50        1.83785   0.00063   0.00000   0.00347   0.00103   1.83888
   A51        1.93810  -0.00002   0.00000  -0.00013  -0.00003   1.93807
   A52        1.92245   0.00002   0.00000   0.00016   0.00005   1.92249
   A53        1.94214  -0.00003   0.00000  -0.00014  -0.00004   1.94210
   A54        1.88581   0.00000   0.00000   0.00004   0.00001   1.88582
   A55        1.89177   0.00001   0.00000  -0.00002  -0.00001   1.89176
   A56        1.88167   0.00001   0.00000   0.00010   0.00002   1.88170
   A57        1.97649   0.00120   0.00000   0.00836   0.00250   1.97898
   A58        1.90133  -0.00029   0.00000  -0.00343  -0.00103   1.90031
   A59        1.90734  -0.00042   0.00000  -0.00078  -0.00023   1.90711
   A60        1.90426  -0.00036   0.00000  -0.00260  -0.00078   1.90348
   A61        1.91291  -0.00034   0.00000  -0.00121  -0.00036   1.91255
   A62        1.85772   0.00016   0.00000  -0.00091  -0.00028   1.85744
   A63        2.32078   0.00083   0.00000   0.00513   0.00153   2.32232
   A64        2.13621  -0.00086   0.00000  -0.00533  -0.00160   2.13461
   A65        1.82604   0.00003   0.00000   0.00016   0.00005   1.82610
   A66        1.91811  -0.00098   0.00000  -0.00333  -0.00100   1.91711
   A67        2.24620   0.00073   0.00000   0.00275   0.00083   2.24703
   A68        2.11822   0.00026   0.00000   0.00046   0.00014   2.11836
   A69        1.90200   0.00023   0.00000   0.00160   0.00048   1.90248
   A70        2.18847   0.00000   0.00000  -0.00030  -0.00009   2.18838
   A71        2.19226  -0.00023   0.00000  -0.00143  -0.00043   2.19183
   A72        1.91675  -0.00091   0.00000  -0.00316  -0.00095   1.91581
   A73        2.18675   0.00066   0.00000   0.00250   0.00075   2.18749
   A74        2.17894   0.00026   0.00000   0.00069   0.00021   2.17915
   A75        1.86184   0.00164   0.00000   0.00469   0.00141   1.86325
   A76        2.19958   0.00042   0.00000   0.00226   0.00068   2.20026
   A77        2.19644  -0.00203   0.00000  -0.00777  -0.00234   2.19410
   A78        1.94204   0.00001   0.00000   0.00005   0.00001   1.94205
   A79        1.94043  -0.00001   0.00000  -0.00005  -0.00002   1.94042
   A80        1.92536  -0.00002   0.00000  -0.00012  -0.00003   1.92532
   A81        1.89019   0.00001   0.00000   0.00012   0.00003   1.89023
   A82        1.87706   0.00000   0.00000  -0.00001   0.00000   1.87706
   A83        1.88661   0.00001   0.00000   0.00001   0.00001   1.88662
   A84        1.95888   0.00174   0.00000   0.00524   0.00158   1.96047
   A85        1.90788  -0.00022   0.00000  -0.00040  -0.00013   1.90775
   A86        1.90630  -0.00072   0.00000  -0.00172  -0.00052   1.90578
   A87        1.91229  -0.00062   0.00000  -0.00165  -0.00050   1.91179
   A88        1.91956  -0.00052   0.00000  -0.00148  -0.00045   1.91911
   A89        1.85606   0.00025   0.00000  -0.00028  -0.00008   1.85597
   A90        2.30213   0.00131   0.00000   0.00412   0.00125   2.30337
   A91        2.15462  -0.00155   0.00000  -0.00633  -0.00191   2.15271
   A92        1.82642   0.00024   0.00000   0.00225   0.00067   1.82709
   A93        1.91779  -0.00243   0.00000  -0.00876  -0.00263   1.91516
   A94        2.24954   0.00144   0.00000   0.00549   0.00164   2.25118
   A95        2.11585   0.00099   0.00000   0.00331   0.00099   2.11684
   A96        1.89977   0.00098   0.00000   0.00323   0.00097   1.90074
   A97        2.19042  -0.00010   0.00000   0.00029   0.00008   2.19050
   A98        2.19287  -0.00087   0.00000  -0.00340  -0.00102   2.19185
   A99        1.91545  -0.00196   0.00000  -0.00749  -0.00225   1.91320
   A100       2.18927   0.00124   0.00000   0.00505   0.00151   2.19079
   A101       2.17820   0.00073   0.00000   0.00264   0.00079   2.17899
   A102       1.86532   0.00318   0.00000   0.01086   0.00326   1.86857
   A103       2.21197   0.00296   0.00000   0.01276   0.00383   2.21579
   A104       2.19093  -0.00602   0.00000  -0.02054  -0.00617   2.18475
   A105       1.76240   0.00141   0.00000   0.01290   0.00385   1.76625
   A106       2.11141  -0.00233   0.00000  -0.01769  -0.00533   2.10608
   A107       2.17434   0.00067   0.00000  -0.00582  -0.00174   2.17261
   A108       2.09484  -0.00079   0.00000  -0.00091  -0.00033   2.09451
   A109       2.13100   0.00008   0.00000  -0.00065  -0.00020   2.13081
   A110       2.11458  -0.00017   0.00000  -0.00008  -0.00002   2.11456
   A111       2.03745   0.00009   0.00000   0.00072   0.00022   2.03766
   A112       2.29916  -0.00092   0.00000  -0.00433  -0.00130   2.29787
   A113       2.14546  -0.00073   0.00000  -0.00329  -0.00099   2.14448
   A114       2.07028   0.00045   0.00000   0.00209   0.00063   2.07091
   A115       2.06712   0.00028   0.00000   0.00123   0.00037   2.06749
   A116       1.98042  -0.00038   0.00000  -0.00182  -0.00055   1.97987
   A117       1.90306  -0.00020   0.00000  -0.00174  -0.00052   1.90254
   A118       1.90224   0.00019   0.00000   0.00087   0.00026   1.90250
   A119       1.82056   0.00035   0.00000   0.00114   0.00034   1.82090
   A120       1.94911   0.00005   0.00000   0.00103   0.00031   1.94942
   A121       1.90564  -0.00001   0.00000   0.00050   0.00015   1.90579
   A122       2.09864   0.00067   0.00000   0.00160   0.00048   2.09912
   A123       2.03138   0.00014   0.00000   0.00082   0.00025   2.03163
   A124       2.15103  -0.00079   0.00000  -0.00211  -0.00063   2.15039
   A125       2.07312  -0.00142   0.00000  -0.00485  -0.00145   2.07166
   A126       2.06341   0.00002   0.00000   0.00036   0.00011   2.06352
   A127       2.16092  -0.00009   0.00000  -0.00013  -0.00004   2.16088
   A128       2.03917   0.00011   0.00000   0.00074   0.00022   2.03939
   A129       1.91443  -0.00002   0.00000  -0.00006  -0.00002   1.91441
   A130       1.89494  -0.00005   0.00000  -0.00024  -0.00007   1.89487
   A131       1.90466   0.00012   0.00000   0.00054   0.00016   1.90483
   A132       1.91100   0.00006   0.00000   0.00040   0.00012   1.91112
   A133       1.93017  -0.00005   0.00000  -0.00023  -0.00007   1.93010
   A134       1.90825  -0.00006   0.00000  -0.00041  -0.00012   1.90813
   A135       1.90445   0.00010   0.00000   0.00052   0.00016   1.90460
   A136       1.90414  -0.00001   0.00000  -0.00008  -0.00002   1.90411
   A137       1.97691  -0.00007   0.00000  -0.00037  -0.00011   1.97680
   A138       1.87650  -0.00001   0.00000   0.00005   0.00002   1.87652
   A139       1.89329  -0.00002   0.00000  -0.00009  -0.00003   1.89327
   A140       1.90596   0.00002   0.00000  -0.00002  -0.00001   1.90595
   A141       1.71366  -0.00017   0.00000  -0.00413  -0.00124   1.71242
   A142       1.56018   0.00008   0.00000  -0.00438  -0.00131   1.55887
   A143       1.68335  -0.00026   0.00000  -0.00514  -0.00157   1.68178
   A144       1.66364  -0.00136   0.00000  -0.00973  -0.00292   1.66072
   A145       1.72392  -0.00193   0.00000  -0.01047  -0.00314   1.72077
   A146       1.61361  -0.00217   0.00000  -0.02340  -0.00703   1.60658
   A147       1.48628   0.00001   0.00000   0.00312   0.00093   1.48721
   A148       1.45011   0.00032   0.00000   0.00662   0.00199   1.45210
   A149       1.48800   0.00161   0.00000   0.01494   0.00448   1.49248
   A150       1.57876   0.00012   0.00000   0.00510   0.00154   1.58030
   A151       1.43284   0.00268   0.00000   0.02276   0.00683   1.43967
   A152       1.43014   0.00145   0.00000   0.01091   0.00327   1.43341
   A153       3.14994   0.00383   0.00000   0.07987   0.02395   3.17389
   A154       3.19994  -0.00017   0.00000  -0.00101  -0.00031   3.19964
   A155       3.37730  -0.00153   0.00000  -0.01386  -0.00416   3.37314
   A156       3.24353  -0.00018   0.00000  -0.00952  -0.00288   3.24065
   A157       3.39321   0.00008   0.00000  -0.01164  -0.00345   3.38975
   A158       3.01720   0.00030   0.00000   0.00173   0.00053   3.01772
   A159       3.07257   0.00028   0.00000  -0.00352  -0.00106   3.07152
   A160       3.35457  -0.00420   0.00000  -0.03635  -0.01091   3.34366
    D1        3.11059   0.00005   0.00000   0.00102   0.00031   3.11090
    D2        1.00644  -0.00013   0.00000  -0.00146  -0.00043   1.00601
    D3       -1.01942   0.00009   0.00000   0.00035   0.00011  -1.01931
    D4        1.02014   0.00003   0.00000   0.00080   0.00024   1.02038
    D5       -1.08402  -0.00015   0.00000  -0.00168  -0.00050  -1.08452
    D6       -3.10987   0.00007   0.00000   0.00013   0.00004  -3.10984
    D7       -1.08910   0.00006   0.00000   0.00118   0.00034  -1.08875
    D8        3.08993  -0.00012   0.00000  -0.00130  -0.00040   3.08954
    D9        1.06408   0.00010   0.00000   0.00050   0.00014   1.06422
   D10       -2.12504  -0.00025   0.00000  -0.00817  -0.00244  -2.12748
   D11        1.01848  -0.00007   0.00000  -0.00344  -0.00102   1.01746
   D12       -0.00449  -0.00002   0.00000  -0.00545  -0.00163  -0.00612
   D13        3.13903   0.00016   0.00000  -0.00072  -0.00022   3.13881
   D14        2.01216  -0.00027   0.00000  -0.00715  -0.00214   2.01003
   D15       -1.12750  -0.00009   0.00000  -0.00242  -0.00072  -1.12823
   D16       -3.13823   0.00021   0.00000   0.00607   0.00182  -3.13641
   D17        0.01791   0.00003   0.00000   0.00054   0.00016   0.01807
   D18        0.00170   0.00006   0.00000   0.00197   0.00059   0.00228
   D19       -3.12535  -0.00013   0.00000  -0.00357  -0.00107  -3.12642
   D20        3.13884  -0.00017   0.00000  -0.00449  -0.00134   3.13749
   D21       -0.01592  -0.00013   0.00000  -0.00343  -0.00102  -0.01695
   D22       -0.00128  -0.00003   0.00000  -0.00086  -0.00026  -0.00153
   D23        3.12715   0.00000   0.00000   0.00021   0.00006   3.12721
   D24       -0.00150  -0.00007   0.00000  -0.00238  -0.00071  -0.00221
   D25        3.10730  -0.00014   0.00000  -0.00532  -0.00159   3.10571
   D26        3.12671   0.00010   0.00000   0.00271   0.00081   3.12752
   D27       -0.04768   0.00003   0.00000  -0.00023  -0.00007  -0.04774
   D28        0.00039  -0.00002   0.00000  -0.00062  -0.00018   0.00020
   D29       -3.13612  -0.00003   0.00000   0.00031   0.00009  -3.13602
   D30       -3.12799  -0.00005   0.00000  -0.00169  -0.00051  -3.12850
   D31        0.01869  -0.00006   0.00000  -0.00076  -0.00023   0.01846
   D32        0.00067   0.00005   0.00000   0.00181   0.00054   0.00121
   D33       -3.10844   0.00005   0.00000   0.00445   0.00133  -3.10711
   D34        3.13704   0.00007   0.00000   0.00086   0.00026   3.13730
   D35        0.02793   0.00007   0.00000   0.00350   0.00105   0.02898
   D36        1.95265   0.00015   0.00000   0.00450   0.00135   1.95400
   D37       -2.60656  -0.00178   0.00000  -0.00675  -0.00203  -2.60859
   D38        0.32205   0.00242   0.00000   0.02960   0.00888   0.33093
   D39       -1.11992  -0.00013   0.00000   0.00802   0.00240  -1.11751
   D40       -1.22801   0.00014   0.00000   0.00124   0.00037  -1.22764
   D41        0.49596  -0.00180   0.00000  -0.01002  -0.00300   0.49295
   D42       -2.85861   0.00240   0.00000   0.02633   0.00791  -2.85071
   D43        1.98260  -0.00015   0.00000   0.00475   0.00143   1.98403
   D44        1.06371   0.00006   0.00000  -0.00014  -0.00004   1.06368
   D45       -3.09728  -0.00008   0.00000  -0.00059  -0.00018  -3.09746
   D46       -1.04428   0.00006   0.00000   0.00167   0.00049  -1.04379
   D47       -1.03533   0.00004   0.00000  -0.00045  -0.00012  -1.03545
   D48        1.08686  -0.00010   0.00000  -0.00091  -0.00026   1.08660
   D49        3.13986   0.00004   0.00000   0.00135   0.00041   3.14028
   D50       -3.12519   0.00005   0.00000  -0.00029  -0.00009  -3.12528
   D51       -1.00300  -0.00009   0.00000  -0.00074  -0.00023  -1.00324
   D52        1.05000   0.00005   0.00000   0.00152   0.00044   1.05044
   D53       -1.08412  -0.00013   0.00000   0.00600   0.00178  -1.08234
   D54        1.04152  -0.00001   0.00000   0.00178   0.00052   1.04204
   D55        3.11743  -0.00005   0.00000   0.00411   0.00122   3.11865
   D56        3.07017  -0.00004   0.00000   0.00564   0.00168   3.07186
   D57       -1.08737   0.00009   0.00000   0.00142   0.00043  -1.08695
   D58        0.98854   0.00004   0.00000   0.00375   0.00112   0.98966
   D59        1.03576  -0.00013   0.00000   0.00391   0.00117   1.03693
   D60       -3.12178   0.00000   0.00000  -0.00032  -0.00009  -3.12187
   D61       -1.04587  -0.00005   0.00000   0.00202   0.00060  -1.04527
   D62       -0.86902  -0.00017   0.00000  -0.00722  -0.00217  -0.87119
   D63        2.23637   0.00032   0.00000  -0.00921  -0.00276   2.23361
   D64       -3.01674  -0.00030   0.00000  -0.00301  -0.00092  -3.01765
   D65        0.08865   0.00020   0.00000  -0.00500  -0.00150   0.08715
   D66        1.22230  -0.00015   0.00000  -0.00448  -0.00135   1.22095
   D67       -1.95550   0.00035   0.00000  -0.00647  -0.00193  -1.95743
   D68        2.98711   0.00195   0.00000   0.01634   0.00493   2.99204
   D69       -0.11624   0.00142   0.00000   0.01848   0.00555  -0.11068
   D70       -2.99675  -0.00018   0.00000   0.02289   0.00687  -2.98988
   D71        0.10789   0.00035   0.00000   0.02087   0.00628   0.11417
   D72        0.00262  -0.00056   0.00000  -0.01149  -0.00346  -0.00084
   D73       -0.10898   0.00079   0.00000   0.00691   0.00206  -0.10692
   D74        2.24736   0.00025   0.00000   0.01069   0.00326   2.25062
   D75       -1.04724  -0.00001   0.00000   0.00136   0.00041  -1.04684
   D76        1.07509   0.00012   0.00000   0.00117   0.00035   1.07543
   D77        3.09817  -0.00008   0.00000  -0.00225  -0.00068   3.09749
   D78       -3.13563  -0.00002   0.00000   0.00129   0.00039  -3.13524
   D79       -1.01330   0.00011   0.00000   0.00110   0.00033  -1.01297
   D80        1.00978  -0.00009   0.00000  -0.00232  -0.00070   1.00909
   D81        1.06175  -0.00003   0.00000   0.00116   0.00035   1.06210
   D82       -3.09910   0.00010   0.00000   0.00096   0.00029  -3.09881
   D83       -1.07602  -0.00010   0.00000  -0.00246  -0.00073  -1.07675
   D84       -0.08582   0.00007   0.00000  -0.00559  -0.00168  -0.08749
   D85        3.03391   0.00011   0.00000  -0.00821  -0.00247   3.03144
   D86       -2.20651  -0.00009   0.00000  -0.00494  -0.00148  -2.20799
   D87        0.91322  -0.00006   0.00000  -0.00756  -0.00227   0.91095
   D88        2.04886   0.00011   0.00000  -0.00169  -0.00051   2.04835
   D89       -1.11460   0.00015   0.00000  -0.00431  -0.00130  -1.11590
   D90        3.11807   0.00026   0.00000  -0.00564  -0.00170   3.11638
   D91        0.01542   0.00002   0.00000  -0.00201  -0.00060   0.01482
   D92       -0.00444   0.00024   0.00000  -0.00329  -0.00099  -0.00543
   D93       -3.10709   0.00000   0.00000   0.00035   0.00011  -3.10698
   D94       -3.11840  -0.00015   0.00000   0.00678   0.00204  -3.11636
   D95       -0.00783  -0.00005   0.00000   0.00244   0.00073  -0.00710
   D96        0.00666  -0.00011   0.00000   0.00488   0.00146   0.00812
   D97        3.11723  -0.00001   0.00000   0.00054   0.00016   3.11739
   D98        0.00059  -0.00029   0.00000   0.00052   0.00016   0.00075
   D99       -2.91134  -0.00012   0.00000   0.00525   0.00158  -2.90976
   D100       3.10659  -0.00005   0.00000  -0.00274  -0.00082   3.10577
   D101       0.19466   0.00012   0.00000   0.00199   0.00060   0.19526
   D102      -0.00664  -0.00007   0.00000  -0.00480  -0.00144  -0.00808
   D103       3.09500   0.00011   0.00000  -0.00405  -0.00122   3.09378
   D104      -3.11713  -0.00017   0.00000  -0.00047  -0.00014  -3.11727
   D105      -0.01549   0.00000   0.00000   0.00027   0.00008  -0.01541
   D106       0.00371   0.00021   0.00000   0.00262   0.00079   0.00449
   D107       2.91617   0.00046   0.00000  -0.00040  -0.00012   2.91605
   D108      -3.09815   0.00003   0.00000   0.00183   0.00055  -3.09760
   D109      -0.18569   0.00028   0.00000  -0.00119  -0.00036  -0.18605
   D110      -0.47535   0.00038   0.00000  -0.01418  -0.00425  -0.47960
   D111      -2.05750   0.00061   0.00000  -0.00754  -0.00226  -2.05976
   D112       1.21547  -0.00022   0.00000  -0.02314  -0.00695   1.20852
   D113       2.79064   0.00008   0.00000  -0.01591  -0.00478   2.78586
   D114       2.93863   0.00004   0.00000  -0.01049  -0.00314   2.93549
   D115       1.35648   0.00026   0.00000  -0.00385  -0.00116   1.35533
   D116      -1.65373  -0.00056   0.00000  -0.01945  -0.00585  -1.65958
   D117      -0.07857  -0.00026   0.00000  -0.01222  -0.00367  -0.08224
   D118      -1.05702   0.00007   0.00000   0.00006   0.00002  -1.05701
   D119       3.10071  -0.00016   0.00000  -0.00105  -0.00031   3.10040
   D120       1.07655   0.00007   0.00000   0.00048   0.00015   1.07670
   D121       1.05150   0.00008   0.00000   0.00021   0.00006   1.05155
   D122      -1.07395  -0.00014   0.00000  -0.00090  -0.00028  -1.07423
   D123      -3.09811   0.00008   0.00000   0.00062   0.00019  -3.09793
   D124      -3.13890   0.00007   0.00000   0.00011   0.00003  -3.13886
   D125       1.01884  -0.00015   0.00000  -0.00100  -0.00030   1.01854
   D126      -1.00532   0.00007   0.00000   0.00053   0.00016  -1.00516
   D127       0.36986  -0.00027   0.00000   0.00007   0.00003   0.36989
   D128      -2.76361  -0.00055   0.00000  -0.00640  -0.00192  -2.76553
   D129       2.49279   0.00018   0.00000   0.00191   0.00058   2.49337
   D130      -0.64069  -0.00010   0.00000  -0.00456  -0.00137  -0.64205
   D131      -1.75616  -0.00017   0.00000  -0.00026  -0.00008  -1.75624
   D132       1.39355  -0.00046   0.00000  -0.00673  -0.00202   1.39153
   D133      -3.12717  -0.00114   0.00000  -0.01738  -0.00521  -3.13237
   D134       0.01225  -0.00020   0.00000  -0.00127  -0.00037   0.01188
   D135       0.00743  -0.00090   0.00000  -0.01183  -0.00354   0.00389
   D136      -3.13634   0.00004   0.00000   0.00428   0.00129  -3.13504
   D137       3.12794   0.00076   0.00000   0.01170   0.00351   3.13145
   D138       0.00250   0.00026   0.00000   0.00427   0.00128   0.00378
   D139      -0.00741   0.00054   0.00000   0.00671   0.00201  -0.00540
   D140      -3.13285   0.00003   0.00000  -0.00072  -0.00022  -3.13307
   D141      -0.00476   0.00093   0.00000   0.01269   0.00380  -0.00096
   D142       2.95880   0.00093   0.00000   0.02851   0.00857   2.96738
   D143       3.13882   0.00007   0.00000  -0.00198  -0.00060   3.13822
   D144      -0.18081   0.00007   0.00000   0.01385   0.00418  -0.17663
   D145       0.00480   0.00001   0.00000   0.00092   0.00027   0.00508
   D146      -3.11284  -0.00056   0.00000  -0.00812  -0.00243  -3.11527
   D147       3.13021   0.00053   0.00000   0.00841   0.00252   3.13273
   D148       0.01257  -0.00004   0.00000  -0.00063  -0.00019   0.01238
   D149      -0.00008  -0.00056   0.00000  -0.00817  -0.00245  -0.00253
   D150      -2.96638  -0.00172   0.00000  -0.02803  -0.00839  -2.97477
   D151       3.11775   0.00002   0.00000   0.00083   0.00024   3.11799
   D152       0.15145  -0.00114   0.00000  -0.01903  -0.00570   0.14575
   D153      -1.44377  -0.00133   0.00000  -0.02052  -0.00615  -1.44992
   D154       0.26995  -0.00152   0.00000  -0.02549  -0.00764   0.26231
   D155       1.73579  -0.00119   0.00000  -0.01975  -0.00592   1.72987
   D156      -3.10862   0.00007   0.00000  -0.01085  -0.00324  -3.11187
   D157       1.48804  -0.00020   0.00000   0.00203   0.00060   1.48865
   D158      -3.08142  -0.00039   0.00000  -0.00295  -0.00088  -3.08231
   D159      -1.61558  -0.00006   0.00000   0.00280   0.00083  -1.61474
   D160      -0.17681   0.00119   0.00000   0.01170   0.00351  -0.17330
   D161       0.09513  -0.00240   0.00000  -0.04504  -0.01351   0.08162
   D162      -2.38769  -0.00265   0.00000  -0.03230  -0.00966  -2.39735
   D163       1.73155  -0.00024   0.00000  -0.01322  -0.00398   1.72758
   D164       0.01195   0.00022   0.00000  -0.00592  -0.00180   0.01015
   D165      -1.47459   0.00021   0.00000  -0.00915  -0.00276  -1.47735
   D166      -2.90225  -0.00130   0.00000  -0.02008  -0.00604  -2.90829
   D167      -0.59186  -0.00039   0.00000  -0.00260  -0.00077  -0.59263
   D168      -2.31147   0.00006   0.00000   0.00470   0.00141  -2.31006
   D169       2.48517   0.00006   0.00000   0.00146   0.00045   2.48563
   D170       1.05751  -0.00146   0.00000  -0.00947  -0.00283   1.05468
   D171       0.90243   0.00000   0.00000  -0.00162  -0.00048   0.90194
   D172      -2.25833  -0.00011   0.00000  -0.00265  -0.00079  -2.25912
   D173       0.07751  -0.00008   0.00000  -0.00019  -0.00006   0.07745
   D174      -3.09140  -0.00009   0.00000   0.00091   0.00028  -3.09112
   D175      -3.04572   0.00003   0.00000   0.00080   0.00024  -3.04548
   D176       0.06856   0.00002   0.00000   0.00191   0.00057   0.06913
   D177      -1.15044   0.00004   0.00000   0.00035   0.00010  -1.15034
   D178       0.89509   0.00007   0.00000   0.00066   0.00020   0.89529
   D179       3.02190   0.00004   0.00000   0.00033   0.00010   3.02200
   D180       1.97297  -0.00007   0.00000  -0.00064  -0.00019   1.97278
   D181      -2.26468  -0.00003   0.00000  -0.00033  -0.00010  -2.26478
   D182      -0.13787  -0.00007   0.00000  -0.00065  -0.00020  -0.13807
   D183       3.03184  -0.00003   0.00000   0.00548   0.00164   3.03349
   D184       1.29583   0.00196   0.00000   0.01721   0.00517   1.30099
   D185      -1.63826  -0.00221   0.00000  -0.01843  -0.00553  -1.64379
   D186      -0.20795   0.00052   0.00000   0.00414   0.00124  -0.20671
   D187      -1.44474  -0.00006   0.00000   0.00405   0.00122  -1.44352
   D188       0.57596   0.00002   0.00000   0.00327   0.00098   0.57694
   D189       2.65472   0.00000   0.00000   0.00336   0.00101   2.65573
   D190       1.72411  -0.00004   0.00000   0.00293   0.00088   1.72500
   D191      -2.53837   0.00004   0.00000   0.00215   0.00065  -2.53773
   D192      -0.45961   0.00002   0.00000   0.00224   0.00067  -0.45894
   D193       0.69913  -0.00016   0.00000  -0.00151  -0.00045   0.69867
   D194      -2.51053   0.00003   0.00000   0.00337   0.00101  -2.50951
   D195      -1.36976   0.00007   0.00000   0.00083   0.00025  -1.36951
   D196       1.70377   0.00026   0.00000   0.00571   0.00171   1.70549
   D197       2.85747  -0.00015   0.00000  -0.00094  -0.00028   2.85719
   D198      -0.35218   0.00004   0.00000   0.00394   0.00118  -0.35100
   D199       1.00563   0.00001   0.00000   0.00059   0.00018   1.00581
   D200      -2.06306  -0.00024   0.00000  -0.00477  -0.00143  -2.06449
   D201       0.00053   0.00009   0.00000   0.00255   0.00076   0.00130
   D202      -2.92210  -0.00011   0.00000  -0.00285  -0.00086  -2.92296
   D203       3.07182   0.00035   0.00000   0.00775   0.00233   3.07415
   D204       0.14918   0.00015   0.00000   0.00235   0.00071   0.14989
   D205       2.09010  -0.00024   0.00000  -0.00368  -0.00111   2.08898
   D206      -2.64072   0.00011   0.00000  -0.00585  -0.00178  -2.64250
   D207       0.41817  -0.00036   0.00000  -0.00155  -0.00043   0.41774
   D208      -1.18041   0.00011   0.00000  -0.00187  -0.00057  -1.18097
   D209      -2.44821   0.00011   0.00000   0.00371   0.00111  -2.44710
   D210      -0.36062   0.00015   0.00000   0.00402   0.00121  -0.35942
   D211       1.71795   0.00011   0.00000   0.00370   0.00111   1.71906
   D212       0.90954  -0.00007   0.00000  -0.00158  -0.00047   0.90907
   D213       2.99713  -0.00004   0.00000  -0.00127  -0.00038   2.99675
   D214      -1.20749  -0.00007   0.00000  -0.00159  -0.00048  -1.20796
         Item               Value     Threshold  Converged?
 Maximum Force            0.026774     0.000450     NO 
 RMS     Force            0.002048     0.000300     NO 
 Maximum Displacement     0.129763     0.001800     NO 
 RMS     Displacement     0.022408     0.001200     NO 
 Predicted change in Energy=-3.555918D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.053918   -2.516475   -3.572603
      2          6           0       -3.310735   -1.157781   -3.656453
      3          6           0       -2.065173   -1.091378   -2.816033
      4          6           0       -1.681200   -0.240362   -1.790197
      5          7           0       -0.989690   -1.981200   -2.970673
      6          6           0       -0.013432   -1.651969   -2.062351
      7          7           0       -0.401010   -0.597982   -1.329851
      8          6           0       -5.222217   -0.881006   -0.160374
      9          6           0       -5.849672    0.170971    0.780185
     10          6           0       -5.218650    1.575284    0.616864
     11          6           0       -3.733475    1.558387    0.968511
     12          8           0       -3.331361    1.036876    2.061594
     13          8           0       -2.891806    2.069997    0.066024
     14          6           0       -2.268685   -4.225799    2.972272
     15          6           0       -0.988090   -3.833762    3.739073
     16          6           0       -0.185588   -2.758877    3.052970
     17          6           0       -0.315989   -2.113316    1.832521
     18          7           0        0.943381   -2.168965    3.647797
     19          6           0        1.442289   -1.207197    2.803978
     20          7           0        0.699817   -1.152276    1.690185
     21          6           0        4.697583   -3.984232   -1.478587
     22          6           0        5.159378   -2.600129   -1.983466
     23          6           0        4.180352   -1.509883   -1.638830
     24          6           0        3.187020   -1.425633   -0.673426
     25          7           0        4.116710   -0.285063   -2.322942
     26          6           0        3.113125    0.480244   -1.774608
     27          7           0        2.535759   -0.188618   -0.771402
     28          1           0       -4.965521   -2.488131   -4.180866
     29          1           0       -4.339280   -2.742538   -2.539249
     30          1           0       -3.436442   -3.345155   -3.946245
     31          1           0       -3.979453   -0.356137   -3.325108
     32          1           0       -3.066493   -0.943182   -4.707863
     33          1           0       -2.232995    0.580355   -1.354782
     34          1           0       -0.948543   -2.744429   -3.633361
     35          1           0        0.924015   -2.175163   -1.971763
     36          1           0       -4.150784   -1.000127    0.044864
     37          1           0       -5.340401   -0.585044   -1.212576
     38          1           0       -5.704442   -1.859139   -0.029240
     39          1           0       -6.929736    0.240874    0.587820
     40          1           0       -5.720906   -0.146001    1.822404
     41          1           0       -5.339003    1.947339   -0.407035
     42          1           0       -5.723685    2.278473    1.294307
     43          1           0       -2.935802   -3.363961    2.853496
     44          1           0       -2.812971   -5.003548    3.519287
     45          1           0       -2.031327   -4.619740    1.975993
     46          1           0       -1.267693   -3.486577    4.745136
     47          1           0       -0.361741   -4.727776    3.881238
     48          1           0       -1.072452   -2.245555    1.077535
     49          1           0        1.309645   -2.396491    4.563546
     50          1           0        2.279811   -0.564225    3.017975
     51          1           0        4.589079   -3.993790   -0.387243
     52          1           0        3.735715   -4.267279   -1.922779
     53          1           0        5.433821   -4.751011   -1.744086
     54          1           0        5.298275   -2.638573   -3.073898
     55          1           0        6.145298   -2.368965   -1.553878
     56          1           0        2.901836   -2.150624    0.070575
     57          1           0        4.704950   -0.015119   -3.101230
     58          1           0        2.818384    1.460607   -2.111096
     59          8           0       -0.769700    1.369058    1.070383
     60          1           0       -1.199573    1.016669    1.883718
     61          1           0       -1.638376    1.758895    0.521658
     62          6           0        2.986821    2.511798    1.581403
     63          8           0        2.288423    1.460648    1.702519
     64          7           0        2.442177    3.705219    1.196499
     65          6           0        1.004759    3.891871    0.985611
     66          6           0        0.526203    3.434290   -0.399916
     67          8           0        0.992533    2.366536   -0.921559
     68          7           0       -0.449319    4.171218   -0.971514
     69          1           0        0.454439    3.252615    1.687895
     70          1           0        0.749375    4.939618    1.176473
     71          1           0        3.055515    4.501834    1.073421
     72          1           0       -0.805312    4.973944   -0.462594
     73          6           0       -1.213680    3.742335   -2.159127
     74          1           0       -1.372498    4.597455   -2.824142
     75          1           0       -0.640464    2.974789   -2.682976
     76          1           0       -2.173220    3.321593   -1.836332
     77          6           0        4.474356    2.505658    1.884418
     78          1           0        4.622213    2.318448    2.954637
     79          1           0        4.947830    1.683963    1.337717
     80          1           0        4.972468    3.445359    1.624491
     81         27           0        0.768470    0.396517    0.221288
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975403      0.0731670      0.0664498
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5123.5681215960 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34116 LenP2D=  124187.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.42D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001372   -0.000333    0.000282 Ang=  -0.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5028
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.42968005     A.U. after   40 cycles
            NFock= 40  Conv=0.77D-08     -V/T= 2.0372
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7555 S= 0.5027
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7555,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34116 LenP2D=  124187.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000049603    0.000070948   -0.000046920
      3        6           0.000316424    0.000202788   -0.000176713
      4        6           0.000559146   -0.000525783   -0.000326668
      5        7          -0.000865675   -0.000109208    0.000505781
      6        6           0.001477658   -0.000585782   -0.001441739
      7        7           0.002987439   -0.004610202   -0.005496832
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000018891    0.000197720    0.000012386
     10        6           0.000047732   -0.000190441    0.000008266
     11        6          -0.000913660    0.000224761   -0.000259686
     12        8           0.000963582   -0.000500217    0.000185689
     13        8           0.002661643    0.000539986   -0.001146930
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000034040   -0.000045664    0.000045898
     16        6           0.000376816   -0.000188857    0.000275136
     17        6          -0.000343914   -0.000613439    0.000709650
     18        7          -0.000478938    0.000494811   -0.000210774
     19        6           0.001027966   -0.001253296    0.000900425
     20        7          -0.001335305   -0.006787870    0.007140864
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000007814   -0.000030427   -0.000130886
     23        6          -0.000695357   -0.000369534   -0.000338226
     24        6           0.000062017    0.000313420   -0.001421122
     25        7          -0.000410201    0.000119304   -0.001247231
     26        6          -0.001308041   -0.002771372    0.000229653
     27        7          -0.018833770    0.001786589   -0.009853175
     28        1          -0.000003969   -0.000010690    0.000006309
     29        1           0.000010435    0.000001435   -0.000026869
     30        1           0.000011634   -0.000019203   -0.000020388
     31        1          -0.000053016   -0.000000389   -0.000024465
     32        1           0.000017307   -0.000026753    0.000034792
     33        1           0.000159275    0.000320719    0.000298522
     34        1           0.000041433   -0.000008761   -0.000076668
     35        1          -0.000275010    0.000001964   -0.000073392
     36        1          -0.000048883    0.000077909    0.000018574
     37        1          -0.000002040    0.000020968    0.000006163
     38        1           0.000025922   -0.000021189    0.000010723
     39        1           0.000060646   -0.000036264   -0.000001256
     40        1          -0.000052996   -0.000003250    0.000005095
     41        1           0.000024466    0.000015209   -0.000049040
     42        1           0.000090387    0.000003668   -0.000002136
     43        1           0.000015277   -0.000028665    0.000011537
     44        1           0.000020779    0.000007954   -0.000027822
     45        1           0.000001509   -0.000010610    0.000025470
     46        1           0.000015789   -0.000032894   -0.000044374
     47        1          -0.000007242    0.000046914    0.000022084
     48        1           0.000180196   -0.000140329    0.000038296
     49        1           0.000060319   -0.000023994    0.000066723
     50        1          -0.000217335   -0.000052524    0.000133297
     51        1          -0.000001937    0.000005139   -0.000013905
     52        1          -0.000004029    0.000028249    0.000000837
     53        1          -0.000011380   -0.000023824    0.000004963
     54        1          -0.000060621   -0.000037585    0.000022514
     55        1           0.000007184   -0.000057818   -0.000020224
     56        1          -0.000244040   -0.000256896    0.000249526
     57        1          -0.000128325   -0.000253024   -0.000110981
     58        1          -0.000343693    0.000343054   -0.000032893
     59        8           0.014344592    0.010961590    0.005141712
     60        1           0.000556540    0.003127365   -0.000388754
     61        1          -0.003198716   -0.000226952    0.003827558
     62        6          -0.001131746    0.001019229    0.000471827
     63        8          -0.001093979    0.001060764    0.000940858
     64        7          -0.000219815   -0.000618399    0.000263424
     65        6           0.000028750    0.000283926    0.000064084
     66        6           0.000033808    0.000449653   -0.001288554
     67        8          -0.001124985    0.004668175    0.000049487
     68        7          -0.000209657    0.000289704    0.000108284
     69        1           0.000230507   -0.000015396   -0.000171937
     70        1          -0.000069089   -0.000042859    0.000045978
     71        1          -0.000087821   -0.000012110   -0.000050027
     72        1           0.000176686   -0.000190029    0.000074342
     73        6           0.000061082    0.000002349    0.000071925
     74        1          -0.000026019   -0.000000386   -0.000016541
     75        1          -0.000034174    0.000053478   -0.000060430
     76        1           0.000070155   -0.000111184    0.000059441
     77        6           0.000038809    0.000065588   -0.000194582
     78        1           0.000040541   -0.000019305   -0.000006315
     79        1           0.000026834    0.000011142    0.000018522
     80        1           0.000004118   -0.000033020    0.000014589
     81       27           0.006901400   -0.005834419    0.002667827
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018833770 RMS     0.002184807

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.024012478 RMS     0.001758496
 Search for a local minimum.
 Step number   2 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -3.72D-03 DEPred=-3.56D-03 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 9.78D-02 DXNew= 5.0454D-01 2.9346D-01
 Trust test= 1.05D+00 RLast= 9.78D-02 DXMaxT set to 3.00D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00256
     Eigenvalues ---    0.00342   0.00396   0.00486   0.00527   0.00527
     Eigenvalues ---    0.00687   0.00690   0.00726   0.00766   0.00846
     Eigenvalues ---    0.01025   0.01105   0.01228   0.01283   0.01295
     Eigenvalues ---    0.01355   0.01366   0.01373   0.01399   0.01438
     Eigenvalues ---    0.01476   0.01569   0.01625   0.01718   0.01816
     Eigenvalues ---    0.01829   0.01834   0.01904   0.01925   0.01943
     Eigenvalues ---    0.02074   0.02108   0.02123   0.02244   0.02271
     Eigenvalues ---    0.02273   0.02275   0.02359   0.02470   0.02753
     Eigenvalues ---    0.03011   0.03153   0.03404   0.03546   0.03738
     Eigenvalues ---    0.03926   0.04001   0.04108   0.04383   0.04747
     Eigenvalues ---    0.05039   0.05143   0.05323   0.05347   0.05373
     Eigenvalues ---    0.05381   0.05394   0.05428   0.05446   0.05471
     Eigenvalues ---    0.05496   0.05508   0.05511   0.05513   0.05534
     Eigenvalues ---    0.06451   0.06729   0.06856   0.06898   0.07010
     Eigenvalues ---    0.07252   0.07472   0.07474   0.07642   0.07833
     Eigenvalues ---    0.08266   0.08868   0.09042   0.09117   0.09300
     Eigenvalues ---    0.09341   0.09493   0.09603   0.09863   0.10044
     Eigenvalues ---    0.10601   0.11555   0.11883   0.12327   0.12751
     Eigenvalues ---    0.12895   0.12937   0.13005   0.13036   0.14036
     Eigenvalues ---    0.15490   0.15779   0.15974   0.15982   0.15989
     Eigenvalues ---    0.15990   0.15995   0.15998   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16012
     Eigenvalues ---    0.16028   0.17104   0.17505   0.20160   0.21012
     Eigenvalues ---    0.21544   0.21592   0.21826   0.22060   0.22154
     Eigenvalues ---    0.22412   0.22740   0.22795   0.22954   0.23430
     Eigenvalues ---    0.23479   0.24088   0.24395   0.24649   0.24801
     Eigenvalues ---    0.24826   0.24980   0.24986   0.25017   0.27164
     Eigenvalues ---    0.27676   0.27954   0.27970   0.28102   0.28195
     Eigenvalues ---    0.29429   0.30556   0.31418   0.31518   0.31683
     Eigenvalues ---    0.32599   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33746   0.33758   0.33759   0.33803
     Eigenvalues ---    0.33857   0.33948   0.33971   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34086   0.34093
     Eigenvalues ---    0.34101   0.34123   0.34164   0.34173   0.34173
     Eigenvalues ---    0.34213   0.34225   0.34258   0.34259   0.34283
     Eigenvalues ---    0.34600   0.34929   0.35040   0.35907   0.36284
     Eigenvalues ---    0.36304   0.36314   0.36316   0.36365   0.39049
     Eigenvalues ---    0.39460   0.39740   0.42371   0.42496   0.42684
     Eigenvalues ---    0.45060   0.45160   0.45225   0.45491   0.45593
     Eigenvalues ---    0.45605   0.45610   0.45699   0.48689   0.48738
     Eigenvalues ---    0.48819   0.49008   0.49202   0.54754   0.54971
     Eigenvalues ---    0.55113   0.55537   0.55800   0.71179   0.71267
     Eigenvalues ---    0.744751000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-4.67492946D-03 EMin= 2.29996095D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.08692641 RMS(Int)=  0.00178668
 Iteration  2 RMS(Cart)=  0.00510704 RMS(Int)=  0.00028708
 New curvilinear step failed, DQL= 1.24D-04 SP=-2.97D-02.
 ITry= 1 IFail=1 DXMaxC= 4.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07777412 RMS(Int)=  0.00136419
 Iteration  2 RMS(Cart)=  0.00408177 RMS(Int)=  0.00022579
 New curvilinear step failed, DQL= 7.35D-05 SP=-5.31D-02.
 ITry= 2 IFail=1 DXMaxC= 3.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06890544 RMS(Int)=  0.00100408
 Iteration  2 RMS(Cart)=  0.00318649 RMS(Int)=  0.00017251
 New curvilinear step failed, DQL= 4.06D-05 SP=-7.27D-02.
 ITry= 3 IFail=1 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06047057 RMS(Int)=  0.00070740
 Iteration  2 RMS(Cart)=  0.00241982 RMS(Int)=  0.00012732
 New curvilinear step failed, DQL= 2.14D-05 SP=-8.36D-02.
 ITry= 4 IFail=1 DXMaxC= 2.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05269905 RMS(Int)=  0.00047565
 Iteration  2 RMS(Cart)=  0.00179612 RMS(Int)=  0.00009041
 New curvilinear step failed, DQL= 1.30D-05 SP=-6.87D-02.
 ITry= 5 IFail=1 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04594878 RMS(Int)=  0.00031024
 Iteration  2 RMS(Cart)=  0.00131191 RMS(Int)=  0.00006227
 New curvilinear step failed, DQL= 1.27D-05 SP=-2.92D-02.
 ITry= 6 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04074394 RMS(Int)=  0.00021134
 Iteration  2 RMS(Cart)=  0.00097171 RMS(Int)=  0.00004393
 New curvilinear step failed, DQL= 1.54D-05 SP=-7.62D-03.
 ITry= 7 IFail=1 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03773690 RMS(Int)=  0.00017184
 Iteration  2 RMS(Cart)=  0.00076882 RMS(Int)=  0.00003643
 New curvilinear step failed, DQL= 1.65D-05 SP=-1.40D-03.
 ITry= 8 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03746326 RMS(Int)=  0.00018220
 Iteration  2 RMS(Cart)=  0.00069156 RMS(Int)=  0.00003798
 Iteration  3 RMS(Cart)=  0.00000248 RMS(Int)=  0.00003798
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003798
 ITry= 9 IFail=0 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69435   0.00052   0.00000   0.00000   0.00000  -7.69435
    Y1        4.79988  -0.00032   0.00000   0.00000   0.00000   4.79988
    Z1        6.72644  -0.00045   0.00000   0.00000   0.00000   6.72644
    X8       -9.88380   0.00012   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00077   0.00000   0.00000   0.00000   1.69836
    Z8        0.27726   0.00021   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474   0.00014   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00043   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63736   0.00026   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00083   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514   0.00006   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229  -0.00002   0.00000   0.00000   0.00000   2.81229
    R1        2.93084   0.00047   0.00093   0.00191   0.00120   2.93204
    R2        2.07165   0.00001   0.00008  -0.00012   0.00011   2.07176
    R3        2.07040   0.00002   0.00000   0.00012  -0.00001   2.07039
    R4        2.07663  -0.00001  -0.00001  -0.00002   0.00002   2.07666
    R5        2.84223   0.00063   0.00112   0.00257   0.00157   2.84379
    R6        2.06975   0.00004   0.00007   0.00008   0.00008   2.06983
    R7        2.07970   0.00004   0.00004   0.00022   0.00008   2.07979
    R8        2.62121   0.00042   0.00056   0.00213   0.00090   2.62211
    R9        2.65395  -0.00025   0.00003  -0.00193  -0.00034   2.65361
   R10        2.65820  -0.00034  -0.00060   0.00089  -0.00048   2.65772
   R11        2.04199  -0.00045  -0.00055  -0.00151  -0.00085   2.04114
   R12        2.59555   0.00081   0.00073   0.00153   0.00105   2.59660
   R13        1.91168  -0.00006  -0.00009  -0.00001  -0.00009   1.91159
   R14        2.53369  -0.00081  -0.00101  -0.00058  -0.00113   2.53256
   R15        2.03595  -0.00023  -0.00028  -0.00080  -0.00044   2.03551
   R16        4.12408  -0.00891  -0.05116  -0.00349  -0.05194   4.07215
   R17        2.91839  -0.00064  -0.00060  -0.00284  -0.00111   2.91729
   R18        2.07378  -0.00004  -0.00001  -0.00022   0.00002   2.07380
   R19        2.07757   0.00000  -0.00007   0.00020  -0.00006   2.07751
   R20        2.07567  -0.00003  -0.00011   0.00004  -0.00017   2.07550
   R21        2.92569  -0.00040  -0.00121  -0.00209  -0.00156   2.92413
   R22        2.07735  -0.00006  -0.00007  -0.00025  -0.00011   2.07723
   R23        2.07291  -0.00001  -0.00001  -0.00007  -0.00002   2.07289
   R24        2.88435  -0.00005  -0.00107   0.00059  -0.00088   2.88347
   R25        2.07119  -0.00005  -0.00006  -0.00021  -0.00011   2.07109
   R26        2.07738  -0.00004  -0.00006  -0.00013  -0.00009   2.07729
   R27        2.41153   0.00011  -0.00007   0.00113   0.00018   2.41171
   R28        2.52449   0.00034   0.00010   0.00066   0.00025   2.52474
   R29        4.04268  -0.00047  -0.00884   0.02267  -0.00428   4.03839
   R30        2.58794  -0.00259  -0.00832  -0.01506  -0.01130   2.57665
   R31        2.91631   0.00007   0.00059   0.00006   0.00056   2.91686
   R32        2.07174   0.00001   0.00002   0.00003   0.00002   2.07176
   R33        2.07041   0.00001   0.00004  -0.00003   0.00007   2.07048
   R34        2.07363   0.00002   0.00001   0.00013   0.00004   2.07367
   R35        2.84724   0.00040   0.00172   0.00366   0.00242   2.84965
   R36        2.07945   0.00005   0.00005   0.00021   0.00009   2.07955
   R37        2.08023   0.00003   0.00002   0.00018   0.00006   2.08029
   R38        2.62070   0.00038   0.00105   0.00408   0.00185   2.62255
   R39        2.65665   0.00006   0.00041  -0.00139   0.00013   2.65678
   R40        2.65621  -0.00046  -0.00012   0.00277   0.00040   2.65661
   R41        2.03506  -0.00012  -0.00017  -0.00031  -0.00023   2.03483
   R42        2.59515   0.00030   0.00008  -0.00035   0.00000   2.59515
   R43        1.91275  -0.00004  -0.00008   0.00001  -0.00007   1.91267
   R44        2.53168  -0.00079  -0.00111  -0.00085  -0.00128   2.53040
   R45        2.03587  -0.00016  -0.00016  -0.00071  -0.00030   2.03557
   R46        4.03585  -0.01200  -0.05964  -0.02090  -0.06385   3.97200
   R47        2.91772  -0.00030  -0.00097  -0.00278  -0.00148   2.91623
   R48        2.07259   0.00001   0.00002   0.00010   0.00005   2.07263
   R49        2.07234   0.00001   0.00000   0.00006   0.00002   2.07236
   R50        2.07051  -0.00002  -0.00005  -0.00007  -0.00009   2.07042
   R51        2.84459   0.00033   0.00032   0.00225   0.00080   2.84539
   R52        2.07854   0.00001   0.00000   0.00013   0.00002   2.07856
   R53        2.07872   0.00003   0.00001   0.00019   0.00005   2.07877
   R54        2.62244   0.00007   0.00035   0.00421   0.00121   2.62365
   R55        2.65387   0.00032   0.00086  -0.00300   0.00026   2.65413
   R56        2.64828  -0.00047  -0.00057   0.00176  -0.00019   2.64809
   R57        2.03572  -0.00028  -0.00036  -0.00088  -0.00054   2.03518
   R58        2.60038  -0.00120  -0.00206  -0.00282  -0.00262   2.59776
   R59        1.91286  -0.00009  -0.00014  -0.00005  -0.00015   1.91270
   R60        2.52627  -0.00097  -0.00137  -0.00051  -0.00147   2.52480
   R61        2.03636  -0.00023  -0.00017  -0.00122  -0.00041   2.03595
   R62        3.98689  -0.02401  -0.11469  -0.08397  -0.13146   3.85543
   R63        1.86163   0.00071   0.00101  -0.00089   0.00083   1.86246
   R64        2.07670   0.00194   0.00295   0.00359   0.00370   2.08040
   R65        3.79490  -0.02060  -0.08361  -0.06326  -0.09625   3.69865
   R66        2.39582  -0.00097  -0.00078  -0.00130  -0.00104   2.39478
   R67        2.58350   0.00027   0.00013   0.00020   0.00016   2.58366
   R68        2.86879   0.00014   0.00022   0.00047   0.00032   2.86910
   R69        4.48653  -0.00277  -0.02239   0.01190  -0.02000   4.46653
   R70        2.76797  -0.00054  -0.00111  -0.00043  -0.00121   2.76676
   R71        1.91407  -0.00005  -0.00005  -0.00012  -0.00008   1.91399
   R72        2.90187  -0.00024  -0.00049  -0.00079  -0.00067   2.90120
   R73        2.07414  -0.00001  -0.00009   0.00024  -0.00004   2.07410
   R74        2.06959   0.00005   0.00013  -0.00012   0.00011   2.06971
   R75        2.41240   0.00004  -0.00013   0.00104   0.00008   2.41248
   R76        2.55038   0.00005   0.00010  -0.00013   0.00008   2.55046
   R77        4.32466  -0.00498  -0.03197  -0.00353  -0.03266   4.29200
   R78        1.91796   0.00005   0.00009  -0.00003   0.00009   1.91804
   R79        2.78926  -0.00001   0.00017  -0.00077   0.00001   2.78927
   R80        2.06897  -0.00001   0.00000  -0.00005  -0.00001   2.06896
   R81        2.06328  -0.00001  -0.00001  -0.00003  -0.00002   2.06327
   R82        2.07176  -0.00012  -0.00016  -0.00040  -0.00025   2.07152
   R83        2.07206   0.00001   0.00002  -0.00002   0.00002   2.07208
   R84        2.06857   0.00003   0.00004   0.00009   0.00006   2.06863
   R85        2.06898   0.00003   0.00005   0.00008   0.00007   2.06905
    A1        1.92391   0.00000   0.00017  -0.00084   0.00001   1.92392
    A2        1.93538  -0.00001  -0.00006   0.00013   0.00002   1.93540
    A3        1.95302  -0.00002  -0.00008   0.00002  -0.00006   1.95296
    A4        1.88817   0.00001   0.00005  -0.00002   0.00003   1.88820
    A5        1.87349   0.00002   0.00000   0.00033   0.00000   1.87349
    A6        1.88751   0.00001  -0.00008   0.00041   0.00000   1.88751
    A7        1.98810   0.00102   0.00258   0.00660   0.00379   1.99190
    A8        1.90951  -0.00023   0.00010  -0.00070  -0.00004   1.90946
    A9        1.90585  -0.00035  -0.00133  -0.00298  -0.00186   1.90399
   A10        1.87997  -0.00029  -0.00026  -0.00130  -0.00049   1.87948
   A11        1.91924  -0.00033  -0.00093  -0.00258  -0.00142   1.91782
   A12        1.85647   0.00014  -0.00032   0.00063  -0.00020   1.85627
   A13        2.30444   0.00017   0.00042   0.00266   0.00087   2.30532
   A14        2.14681  -0.00001  -0.00048  -0.00107  -0.00064   2.14617
   A15        1.83193  -0.00016   0.00006  -0.00158  -0.00025   1.83168
   A16        1.91557  -0.00007  -0.00101   0.00295  -0.00041   1.91515
   A17        2.24290  -0.00009   0.00043  -0.00337  -0.00025   2.24265
   A18        2.12464   0.00016   0.00062   0.00037   0.00069   2.12534
   A19        1.89612   0.00002   0.00038  -0.00044   0.00028   1.89640
   A20        2.19112   0.00005   0.00007   0.00009   0.00009   2.19122
   A21        2.19586  -0.00007  -0.00044   0.00034  -0.00037   2.19549
   A22        1.92225  -0.00023  -0.00122   0.00306  -0.00065   1.92160
   A23        2.16236   0.00009   0.00077  -0.00270   0.00025   2.16261
   A24        2.19856   0.00014   0.00045  -0.00036   0.00040   2.19896
   A25        1.85891   0.00044   0.00179  -0.00400   0.00102   1.85993
   A26        2.21987   0.00117   0.00235   0.01087   0.00435   2.22422
   A27        2.20387  -0.00161  -0.00420  -0.00672  -0.00540   2.19847
   A28        1.93555   0.00009   0.00023   0.00064   0.00030   1.93584
   A29        1.93460   0.00002   0.00007   0.00009   0.00009   1.93469
   A30        1.93426  -0.00001  -0.00014   0.00021  -0.00007   1.93418
   A31        1.88932  -0.00003  -0.00003   0.00017  -0.00002   1.88930
   A32        1.88562  -0.00006  -0.00013  -0.00074  -0.00028   1.88534
   A33        1.88262  -0.00002  -0.00001  -0.00043  -0.00003   1.88259
   A34        1.96928  -0.00058  -0.00309  -0.00465  -0.00388   1.96541
   A35        1.91339   0.00014   0.00142  -0.00237   0.00085   1.91424
   A36        1.91147   0.00022   0.00026   0.00490   0.00124   1.91271
   A37        1.90109   0.00013   0.00062  -0.00049   0.00049   1.90157
   A38        1.89071   0.00021   0.00063   0.00403   0.00140   1.89212
   A39        1.87546  -0.00010   0.00029  -0.00123   0.00006   1.87552
   A40        1.94147   0.00059  -0.00248   0.00531  -0.00119   1.94028
   A41        1.94089  -0.00017  -0.00050  -0.00104  -0.00078   1.94011
   A42        1.90494  -0.00009   0.00197  -0.00108   0.00170   1.90664
   A43        1.90269  -0.00015  -0.00034   0.00168  -0.00005   1.90263
   A44        1.88823  -0.00028   0.00113  -0.00319   0.00040   1.88863
   A45        1.88400   0.00008   0.00035  -0.00197  -0.00001   1.88399
   A46        2.10421   0.00053   0.00055   0.00512   0.00164   2.10585
   A47        2.04111  -0.00018  -0.00087  -0.00195  -0.00125   2.03986
   A48        2.13725  -0.00034   0.00028  -0.00199  -0.00021   2.13704
   A49        1.82001   0.00050   0.00139  -0.00176   0.00096   1.82097
   A50        1.83888   0.00050   0.00207  -0.00106   0.00185   1.84074
   A51        1.93807  -0.00003  -0.00007  -0.00017  -0.00008   1.93799
   A52        1.92249  -0.00004   0.00009  -0.00114  -0.00014   1.92235
   A53        1.94210   0.00001  -0.00008   0.00062   0.00007   1.94217
   A54        1.88582   0.00004   0.00002   0.00057   0.00011   1.88594
   A55        1.89176   0.00000  -0.00001  -0.00006  -0.00002   1.89174
   A56        1.88170   0.00002   0.00005   0.00021   0.00007   1.88177
   A57        1.97898   0.00095   0.00499   0.01313   0.00755   1.98653
   A58        1.90031  -0.00021  -0.00205  -0.00353  -0.00274   1.89757
   A59        1.90711  -0.00034  -0.00046  -0.00262  -0.00096   1.90614
   A60        1.90348  -0.00032  -0.00155  -0.00426  -0.00238   1.90110
   A61        1.91255  -0.00027  -0.00072  -0.00413  -0.00154   1.91101
   A62        1.85744   0.00013  -0.00055   0.00066  -0.00043   1.85701
   A63        2.32232   0.00083   0.00307   0.01313   0.00566   2.32798
   A64        2.13461  -0.00087  -0.00319  -0.01234  -0.00564   2.12896
   A65        1.82610   0.00003   0.00010  -0.00077  -0.00004   1.82606
   A66        1.91711  -0.00061  -0.00200  -0.00010  -0.00203   1.91508
   A67        2.24703   0.00051   0.00165   0.00068   0.00179   2.24882
   A68        2.11836   0.00011   0.00028  -0.00045   0.00019   2.11855
   A69        1.90248   0.00010   0.00096   0.00052   0.00104   1.90352
   A70        2.18838   0.00001  -0.00018  -0.00048  -0.00027   2.18811
   A71        2.19183  -0.00011  -0.00086   0.00021  -0.00081   2.19102
   A72        1.91581  -0.00055  -0.00190   0.00225  -0.00145   1.91436
   A73        2.18749   0.00045   0.00150  -0.00057   0.00139   2.18888
   A74        2.17915   0.00010   0.00041  -0.00186   0.00004   2.17919
   A75        1.86325   0.00103   0.00282  -0.00179   0.00247   1.86571
   A76        2.20026   0.00053   0.00136   0.01326   0.00402   2.20428
   A77        2.19410  -0.00153  -0.00467  -0.00989  -0.00667   2.18743
   A78        1.94205   0.00001   0.00002   0.00003   0.00001   1.94205
   A79        1.94042   0.00004  -0.00003   0.00088   0.00013   1.94055
   A80        1.92532  -0.00003  -0.00007  -0.00028  -0.00012   1.92520
   A81        1.89023  -0.00001   0.00007  -0.00038  -0.00002   1.89021
   A82        1.87706   0.00001   0.00000   0.00004   0.00002   1.87708
   A83        1.88662  -0.00001   0.00002  -0.00032  -0.00002   1.88659
   A84        1.96047   0.00142   0.00317   0.01215   0.00566   1.96613
   A85        1.90775  -0.00019  -0.00025  -0.00125  -0.00053   1.90722
   A86        1.90578  -0.00055  -0.00103  -0.00407  -0.00186   1.90392
   A87        1.91179  -0.00048  -0.00100  -0.00201  -0.00142   1.91036
   A88        1.91911  -0.00046  -0.00089  -0.00493  -0.00190   1.91722
   A89        1.85597   0.00020  -0.00017  -0.00059  -0.00028   1.85569
   A90        2.30337   0.00126   0.00249   0.01382   0.00529   2.30866
   A91        2.15271  -0.00140  -0.00381  -0.01328  -0.00649   2.14622
   A92        1.82709   0.00014   0.00134  -0.00052   0.00122   1.82830
   A93        1.91516  -0.00158  -0.00526   0.00007  -0.00525   1.90990
   A94        2.25118   0.00104   0.00329   0.00163   0.00359   2.25477
   A95        2.11684   0.00054   0.00198  -0.00168   0.00162   2.11846
   A96        1.90074   0.00066   0.00194  -0.00002   0.00194   1.90268
   A97        2.19050  -0.00007   0.00017  -0.00028   0.00011   2.19061
   A98        2.19185  -0.00059  -0.00205   0.00024  -0.00200   2.18985
   A99        1.91320  -0.00124  -0.00450   0.00378  -0.00374   1.90946
   A100       2.19079   0.00090   0.00303  -0.00031   0.00296   2.19374
   A101       2.17899   0.00035   0.00158  -0.00365   0.00084   2.17983
   A102       1.86857   0.00202   0.00651  -0.00331   0.00584   1.87441
   A103       2.21579   0.00311   0.00766   0.02879   0.01341   2.22921
   A104       2.18475  -0.00501  -0.01234  -0.02657  -0.01771   2.16704
   A105       1.76625   0.00092   0.00770  -0.00644   0.00637   1.77262
   A106       2.10608  -0.00186  -0.01066   0.01811  -0.00709   2.09899
   A107       2.17261   0.00087  -0.00347   0.03711   0.00396   2.17657
   A108       2.09451  -0.00067  -0.00067  -0.01501  -0.00381   2.09070
   A109       2.13081  -0.00002  -0.00039  -0.00253  -0.00090   2.12991
   A110       2.11456  -0.00002  -0.00005   0.00193   0.00034   2.11490
   A111       2.03766   0.00004   0.00043   0.00065   0.00056   2.03823
   A112       2.29787  -0.00081  -0.00259  -0.00449  -0.00348   2.29438
   A113       2.14448  -0.00060  -0.00198  -0.00276  -0.00254   2.14193
   A114       2.07091   0.00036   0.00125   0.00132   0.00152   2.07244
   A115       2.06749   0.00024   0.00074   0.00133   0.00101   2.06850
   A116       1.97987  -0.00027  -0.00110  -0.00016  -0.00114   1.97873
   A117       1.90254  -0.00017  -0.00104   0.00162  -0.00071   1.90184
   A118       1.90250   0.00017   0.00052  -0.00057   0.00041   1.90291
   A119       1.82090   0.00033   0.00068   0.00181   0.00104   1.82194
   A120       1.94942  -0.00004   0.00062  -0.00163   0.00031   1.94973
   A121       1.90579  -0.00002   0.00030  -0.00094   0.00011   1.90590
   A122       2.09912   0.00052   0.00096   0.00140   0.00123   2.10034
   A123       2.03163   0.00001   0.00049  -0.00169   0.00016   2.03178
   A124       2.15039  -0.00052  -0.00126  -0.00058  -0.00138   2.14902
   A125       2.07166  -0.00122  -0.00291  -0.00269  -0.00345   2.06822
   A126       2.06352  -0.00004   0.00021  -0.00186  -0.00016   2.06336
   A127       2.16088   0.00004  -0.00008   0.00080   0.00008   2.16097
   A128       2.03939   0.00002   0.00044  -0.00170   0.00010   2.03949
   A129       1.91441   0.00000  -0.00004   0.00019   0.00000   1.91441
   A130       1.89487  -0.00001  -0.00014   0.00084   0.00003   1.89490
   A131       1.90483   0.00001   0.00032  -0.00153   0.00002   1.90484
   A132       1.91112   0.00005   0.00024   0.00031   0.00030   1.91142
   A133       1.93010  -0.00005  -0.00014  -0.00086  -0.00031   1.92979
   A134       1.90813  -0.00001  -0.00024   0.00108  -0.00003   1.90810
   A135       1.90460   0.00007   0.00031  -0.00016   0.00028   1.90488
   A136       1.90411   0.00002  -0.00005   0.00061   0.00008   1.90419
   A137       1.97680  -0.00004  -0.00022   0.00012  -0.00020   1.97660
   A138       1.87652  -0.00001   0.00003  -0.00012   0.00001   1.87652
   A139       1.89327  -0.00002  -0.00005  -0.00025  -0.00010   1.89317
   A140       1.90595  -0.00001  -0.00001  -0.00021  -0.00005   1.90590
   A141       1.71242  -0.00014  -0.00248   0.01006  -0.00047   1.71196
   A142       1.55887   0.00018  -0.00262   0.01246  -0.00007   1.55880
   A143       1.68178  -0.00032  -0.00314   0.01030  -0.00122   1.68056
   A144       1.66072  -0.00129  -0.00584  -0.00835  -0.00753   1.65319
   A145       1.72077  -0.00183  -0.00629   0.00768  -0.00478   1.71599
   A146       1.60658  -0.00200  -0.01405  -0.00539  -0.01514   1.59144
   A147       1.48721   0.00008   0.00187  -0.00471   0.00091   1.48813
   A148       1.45210   0.00029   0.00398  -0.01192   0.00160   1.45371
   A149       1.49248   0.00178   0.00896   0.00143   0.00926   1.50174
   A150       1.58030   0.00006   0.00309  -0.01206   0.00074   1.58104
   A151       1.43967   0.00223   0.01367  -0.00947   0.01179   1.45147
   A152       1.43341   0.00129   0.00655   0.00443   0.00745   1.44087
   A153       3.17389   0.00258   0.04789  -0.24686  -0.00152   3.17236
   A154       3.19964  -0.00006  -0.00061   0.00535   0.00045   3.20009
   A155       3.37314  -0.00143  -0.00832   0.00171  -0.00799   3.36515
   A156       3.24065  -0.00014  -0.00576   0.02276  -0.00129   3.23936
   A157       3.38975  -0.00015  -0.00691   0.05551   0.00428   3.39404
   A158       3.01772   0.00040   0.00106   0.00167   0.00144   3.01917
   A159       3.07152  -0.00001  -0.00211  -0.01236  -0.00458   3.06694
   A160       3.34366  -0.00392  -0.02182   0.00687  -0.02047   3.32319
    D1        3.11090   0.00004   0.00062   0.00243   0.00112   3.11202
    D2        1.00601  -0.00010  -0.00085   0.00017  -0.00077   1.00523
    D3       -1.01931   0.00006   0.00022   0.00147   0.00054  -1.01877
    D4        1.02038   0.00003   0.00048   0.00292   0.00106   1.02143
    D5       -1.08452  -0.00011  -0.00099   0.00065  -0.00083  -1.08535
    D6       -3.10984   0.00006   0.00008   0.00196   0.00048  -3.10936
    D7       -1.08875   0.00005   0.00068   0.00229   0.00109  -1.08767
    D8        3.08954  -0.00009  -0.00079   0.00003  -0.00081   3.08873
    D9        1.06422   0.00007   0.00028   0.00133   0.00050   1.06472
   D10       -2.12748  -0.00020  -0.00487   0.00749  -0.00332  -2.13079
   D11        1.01746  -0.00006  -0.00205   0.00381  -0.00124   1.01622
   D12       -0.00612  -0.00004  -0.00326   0.00994  -0.00127  -0.00739
   D13        3.13881   0.00010  -0.00044   0.00626   0.00081   3.13963
   D14        2.01003  -0.00022  -0.00428   0.00862  -0.00253   2.00750
   D15       -1.12823  -0.00008  -0.00145   0.00493  -0.00045  -1.12867
   D16       -3.13641   0.00014   0.00363   0.00033   0.00367  -3.13274
   D17        0.01807   0.00005   0.00032   0.00425   0.00117   0.01924
   D18        0.00228   0.00002   0.00118   0.00352   0.00186   0.00415
   D19       -3.12642  -0.00007  -0.00214   0.00745  -0.00064  -3.12706
   D20        3.13749  -0.00011  -0.00269   0.00109  -0.00245   3.13504
   D21       -0.01695  -0.00011  -0.00205   0.00037  -0.00196  -0.01891
   D22       -0.00153   0.00000  -0.00051  -0.00175  -0.00086  -0.00239
   D23        3.12721  -0.00001   0.00012  -0.00247  -0.00037   3.12684
   D24       -0.00221  -0.00002  -0.00142  -0.00403  -0.00221  -0.00442
   D25        3.10571  -0.00006  -0.00318   0.00044  -0.00306   3.10265
   D26        3.12752   0.00006   0.00163  -0.00767   0.00009   3.12761
   D27       -0.04774   0.00002  -0.00013  -0.00321  -0.00077  -0.04851
   D28        0.00020  -0.00001  -0.00037  -0.00073  -0.00050  -0.00030
   D29       -3.13602  -0.00007   0.00018  -0.00053   0.00007  -3.13595
   D30       -3.12850  -0.00001  -0.00101   0.00000  -0.00100  -3.12949
   D31        0.01846  -0.00007  -0.00046   0.00020  -0.00042   0.01804
   D32        0.00121   0.00002   0.00108   0.00287   0.00164   0.00284
   D33       -3.10711  -0.00001   0.00266  -0.00199   0.00224  -3.10488
   D34        3.13730   0.00008   0.00052   0.00265   0.00105   3.13834
   D35        0.02898   0.00005   0.00210  -0.00220   0.00165   0.03062
   D36        1.95400   0.00008   0.00270  -0.06082  -0.00947   1.94454
   D37       -2.60859  -0.00174  -0.00406  -0.05119  -0.01431  -2.62290
   D38        0.33093   0.00218   0.01776  -0.05807   0.00616   0.33709
   D39       -1.11751   0.00009   0.00481  -0.04846  -0.00488  -1.12240
   D40       -1.22764   0.00009   0.00074  -0.05536  -0.01031  -1.23795
   D41        0.49295  -0.00173  -0.00601  -0.04573  -0.01516   0.47779
   D42       -2.85071   0.00219   0.01581  -0.05260   0.00532  -2.84539
   D43        1.98403   0.00010   0.00286  -0.04300  -0.00573   1.97830
   D44        1.06368   0.00008  -0.00008   0.00478   0.00088   1.06456
   D45       -3.09746  -0.00005  -0.00036  -0.00069  -0.00051  -3.09797
   D46       -1.04379   0.00005   0.00098  -0.00070   0.00080  -1.04299
   D47       -1.03545   0.00004  -0.00024   0.00408   0.00066  -1.03479
   D48        1.08660  -0.00008  -0.00052  -0.00139  -0.00074   1.08587
   D49        3.14028   0.00001   0.00082  -0.00140   0.00057   3.14085
   D50       -3.12528   0.00006  -0.00018   0.00442   0.00068  -3.12460
   D51       -1.00324  -0.00007  -0.00046  -0.00106  -0.00071  -1.00395
   D52        1.05044   0.00003   0.00088  -0.00106   0.00060   1.05104
   D53       -1.08234  -0.00013   0.00356  -0.05058  -0.00664  -1.08898
   D54        1.04204  -0.00003   0.00105  -0.04546  -0.00808   1.03396
   D55        3.11865  -0.00009   0.00243  -0.04921  -0.00749   3.11116
   D56        3.07186  -0.00002   0.00337  -0.04410  -0.00549   3.06637
   D57       -1.08695   0.00008   0.00086  -0.03898  -0.00693  -1.09388
   D58        0.98966   0.00002   0.00224  -0.04273  -0.00634   0.98332
   D59        1.03693  -0.00008   0.00234  -0.04459  -0.00660   1.03033
   D60       -3.12187   0.00001  -0.00018  -0.03946  -0.00804  -3.12991
   D61       -1.04527  -0.00005   0.00120  -0.04322  -0.00745  -1.05272
   D62       -0.87119  -0.00022  -0.00435   0.00443  -0.00349  -0.87468
   D63        2.23361   0.00019  -0.00551   0.03934   0.00238   2.23599
   D64       -3.01765  -0.00030  -0.00184   0.00107  -0.00168  -3.01934
   D65        0.08715   0.00012  -0.00300   0.03598   0.00419   0.09134
   D66        1.22095  -0.00016  -0.00270   0.00427  -0.00186   1.21909
   D67       -1.95743   0.00026  -0.00387   0.03918   0.00401  -1.95342
   D68        2.99204   0.00160   0.00985   0.00357   0.01065   3.00269
   D69       -0.11068   0.00115   0.01111  -0.03332   0.00446  -0.10622
   D70       -2.98988  -0.00038   0.01375  -0.13835  -0.01393  -3.00381
   D71        0.11417   0.00007   0.01257  -0.10257  -0.00790   0.10627
   D72       -0.00084  -0.00037  -0.00692   0.06113   0.00526   0.00442
   D73       -0.10692   0.00069   0.00412   0.02482   0.00906  -0.09786
   D74        2.25062   0.00037   0.00652   0.00751   0.00814   2.25876
   D75       -1.04684   0.00000   0.00082   0.00034   0.00087  -1.04596
   D76        1.07543   0.00008   0.00069   0.00113   0.00089   1.07633
   D77        3.09749  -0.00006  -0.00135  -0.00148  -0.00166   3.09583
   D78       -3.13524  -0.00001   0.00078   0.00049   0.00087  -3.13437
   D79       -1.01297   0.00008   0.00065   0.00127   0.00090  -1.01208
   D80        1.00909  -0.00007  -0.00139  -0.00134  -0.00166   1.00743
   D81        1.06210  -0.00001   0.00070   0.00057   0.00084   1.06294
   D82       -3.09881   0.00007   0.00058   0.00135   0.00086  -3.09795
   D83       -1.07675  -0.00007  -0.00147  -0.00126  -0.00170  -1.07845
   D84       -0.08749   0.00006  -0.00336   0.01431  -0.00050  -0.08799
   D85        3.03144   0.00006  -0.00493   0.01538  -0.00186   3.02958
   D86       -2.20799  -0.00009  -0.00296   0.01309  -0.00034  -2.20833
   D87        0.91095  -0.00008  -0.00454   0.01416  -0.00170   0.90925
   D88        2.04835   0.00009  -0.00102   0.01702   0.00238   2.05073
   D89       -1.11590   0.00009  -0.00259   0.01808   0.00101  -1.11489
   D90        3.11638   0.00022  -0.00339   0.00708  -0.00198   3.11439
   D91        0.01482   0.00001  -0.00120   0.00331  -0.00054   0.01428
   D92       -0.00543   0.00022  -0.00198   0.00630  -0.00072  -0.00615
   D93       -3.10698   0.00001   0.00021   0.00253   0.00072  -3.10626
   D94       -3.11636  -0.00015   0.00407  -0.01228   0.00161  -3.11475
   D95       -0.00710  -0.00004   0.00147  -0.00407   0.00065  -0.00644
   D96        0.00812  -0.00013   0.00293  -0.01127   0.00068   0.00880
   D97        3.11739  -0.00002   0.00033  -0.00305  -0.00028   3.11711
   D98        0.00075  -0.00024   0.00031   0.00098   0.00051   0.00126
   D99       -2.90976  -0.00013   0.00316  -0.00424   0.00232  -2.90744
   D100       3.10577  -0.00003  -0.00165   0.00446  -0.00076   3.10501
   D101       0.19526   0.00008   0.00120  -0.00076   0.00105   0.19631
   D102      -0.00808  -0.00001  -0.00288   0.01247  -0.00039  -0.00847
   D103       3.09378   0.00010  -0.00243   0.00763  -0.00091   3.09287
   D104      -3.11727  -0.00012  -0.00028   0.00426   0.00057  -3.11670
   D105      -0.01541  -0.00001   0.00016  -0.00059   0.00005  -0.01536
   D106       0.00449   0.00015   0.00157  -0.00823  -0.00007   0.00442
   D107       2.91605   0.00039  -0.00024   0.00089  -0.00006   2.91599
   D108      -3.09760   0.00003   0.00110  -0.00345   0.00041  -3.09719
   D109      -0.18605   0.00026  -0.00072   0.00567   0.00042  -0.18563
   D110      -0.47960   0.00035  -0.00849   0.07528   0.00661  -0.47299
   D111      -2.05976   0.00045  -0.00453   0.05992   0.00744  -2.05232
   D112       1.20852  -0.00028  -0.01391   0.08544   0.00314   1.21166
   D113       2.78586  -0.00005  -0.00955   0.07361   0.00517   2.79103
   D114       2.93549   0.00009  -0.00628   0.06722   0.00721   2.94270
   D115       1.35533   0.00019  -0.00231   0.05185   0.00804   1.36337
   D116      -1.65958  -0.00054  -0.01169   0.07737   0.00374  -1.65584
   D117      -0.08224  -0.00032  -0.00734   0.06555   0.00577  -0.07647
   D118      -1.05701   0.00007   0.00004   0.00399   0.00085  -1.05616
   D119       3.10040  -0.00013  -0.00063  -0.00068  -0.00076   3.09964
   D120       1.07670   0.00005   0.00029   0.00300   0.00091   1.07761
   D121       1.05155   0.00008   0.00011   0.00412   0.00092   1.05247
   D122      -1.07423  -0.00012  -0.00055  -0.00054  -0.00068  -1.07491
   D123      -3.09793   0.00006   0.00037   0.00313   0.00099  -3.09694
   D124      -3.13886   0.00007   0.00007   0.00410   0.00089  -3.13797
   D125       1.01854  -0.00012  -0.00059  -0.00057  -0.00071   1.01783
   D126      -1.00516   0.00005   0.00033   0.00311   0.00096  -1.00420
   D127       0.36989  -0.00019   0.00005   0.00208   0.00049   0.37038
   D128      -2.76553  -0.00047  -0.00384  -0.00178  -0.00419  -2.76973
   D129       2.49337   0.00018   0.00115   0.00722   0.00261   2.49598
   D130      -0.64205  -0.00011  -0.00274   0.00336  -0.00207  -0.64412
   D131      -1.75624  -0.00013  -0.00015   0.00249   0.00035  -1.75588
   D132       1.39153  -0.00041  -0.00404  -0.00138  -0.00433   1.38720
   D133      -3.13237  -0.00088  -0.01041   0.00537  -0.00933   3.14148
   D134       0.01188  -0.00019  -0.00075  -0.00492  -0.00170   0.01018
   D135       0.00389  -0.00064  -0.00708   0.00866  -0.00529  -0.00140
   D136      -3.13504   0.00006   0.00259  -0.00163   0.00234  -3.13271
   D137       3.13145   0.00061   0.00702  -0.00019   0.00698   3.13843
   D138       0.00378   0.00022   0.00256   0.00417   0.00339   0.00718
   D139      -0.00540   0.00039   0.00402  -0.00322   0.00337  -0.00203
   D140      -3.13307   0.00000  -0.00044   0.00114  -0.00021  -3.13328
   D141      -0.00096   0.00065   0.00760  -0.01109   0.00535   0.00440
   D142       2.96738   0.00084   0.01714  -0.02124   0.01305   2.98043
   D143       3.13822   0.00002  -0.00119  -0.00172  -0.00157   3.13665
   D144      -0.17663   0.00021   0.00835  -0.01187   0.00613  -0.17051
   D145       0.00508   0.00000   0.00055  -0.00361  -0.00018   0.00489
   D146      -3.11527  -0.00044  -0.00486   0.00584  -0.00366  -3.11894
   D147       3.13273   0.00040   0.00504  -0.00797   0.00342   3.13615
   D148       0.01238  -0.00004  -0.00037   0.00148  -0.00006   0.01232
   D149      -0.00253  -0.00039  -0.00490   0.00889  -0.00312  -0.00565
   D150      -2.97477  -0.00157  -0.01678   0.01190  -0.01427  -2.98904
   D151       3.11799   0.00005   0.00049  -0.00044   0.00036   3.11835
   D152       0.14575  -0.00113  -0.01139   0.00257  -0.01079   0.13496
   D153      -1.44992  -0.00131  -0.01230   0.00902  -0.01047  -1.46039
   D154       0.26231  -0.00144  -0.01527   0.02115  -0.01100   0.25131
   D155       1.72987  -0.00106  -0.01184   0.01335  -0.00916   1.72071
   D156      -3.11187   0.00003  -0.00649   0.01842  -0.00276  -3.11462
   D157       1.48865  -0.00024   0.00121   0.00073   0.00132   1.48997
   D158      -3.08231  -0.00037  -0.00176   0.01285   0.00080  -3.08151
   D159      -1.61474   0.00001   0.00166   0.00505   0.00263  -1.61211
   D160      -0.17330   0.00110   0.00702   0.01012   0.00904  -0.16426
   D161       0.08162  -0.00178  -0.02701   0.10189  -0.00663   0.07499
   D162      -2.39735  -0.00228  -0.01932   0.03121  -0.01299  -2.41034
   D163       1.72758  -0.00019  -0.00795   0.01636  -0.00472   1.72286
   D164       0.01015   0.00020  -0.00360   0.00631  -0.00243   0.00771
   D165      -1.47735   0.00013  -0.00551   0.01148  -0.00326  -1.48061
   D166      -2.90829  -0.00123  -0.01208   0.00566  -0.01100  -2.91929
   D167      -0.59263  -0.00042  -0.00153  -0.05223  -0.01193  -0.60456
   D168      -2.31006  -0.00003   0.00282  -0.06227  -0.00964  -2.31970
   D169       2.48563  -0.00010   0.00091  -0.05710  -0.01046   2.47516
   D170       1.05468  -0.00146  -0.00566  -0.06293  -0.01821   1.03648
   D171       0.90194   0.00006  -0.00097   0.00113  -0.00073   0.90121
   D172      -2.25912  -0.00007  -0.00158   0.00443  -0.00068  -2.25980
   D173       0.07745  -0.00007  -0.00011   0.00526   0.00095   0.07840
   D174      -3.09112  -0.00011   0.00055   0.00047   0.00066  -3.09046
   D175      -3.04548   0.00004   0.00048   0.00209   0.00091  -3.04457
   D176       0.06913   0.00001   0.00115  -0.00270   0.00062   0.06975
   D177      -1.15034   0.00004   0.00021  -0.00206  -0.00020  -1.15054
   D178       0.89529   0.00007   0.00040  -0.00195   0.00001   0.89530
   D179       3.02200   0.00005   0.00020  -0.00170  -0.00014   3.02185
   D180       1.97278  -0.00007  -0.00038   0.00103  -0.00017   1.97261
   D181      -2.26478  -0.00004  -0.00020   0.00114   0.00004  -2.26474
   D182      -0.13807  -0.00007  -0.00039   0.00139  -0.00011  -0.13818
   D183       3.03349   0.00009   0.00329   0.00623   0.00453   3.03802
   D184       1.30099   0.00199   0.01033  -0.00342   0.00966   1.31066
   D185      -1.64379  -0.00192  -0.01106   0.00180  -0.01071  -1.65450
   D186      -0.20671   0.00036   0.00249  -0.00595   0.00129  -0.20541
   D187      -1.44352  -0.00012   0.00244  -0.01272  -0.00009  -1.44362
   D188       0.57694   0.00002   0.00196  -0.00952   0.00006   0.57700
   D189       2.65573  -0.00001   0.00202  -0.01004   0.00002   2.65574
   D190       1.72500  -0.00008   0.00177  -0.00794   0.00019   1.72519
   D191      -2.53773   0.00006   0.00129  -0.00474   0.00035  -2.53738
   D192      -0.45894   0.00003   0.00134  -0.00526   0.00030  -0.45864
   D193       0.69867  -0.00011  -0.00090   0.00650   0.00040   0.69908
   D194      -2.50951   0.00006   0.00203  -0.00769   0.00049  -2.50902
   D195      -1.36951   0.00003   0.00050   0.00348   0.00120  -1.36831
   D196       1.70549   0.00020   0.00343  -0.01071   0.00129   1.70678
   D197       2.85719  -0.00012  -0.00056   0.00435   0.00031   2.85751
   D198      -0.35100   0.00005   0.00237  -0.00984   0.00040  -0.35059
   D199       1.00581  -0.00003   0.00036  -0.00638  -0.00092   1.00489
   D200      -2.06449  -0.00024  -0.00286   0.00884  -0.00108  -2.06557
   D201       0.00130   0.00006   0.00153  -0.00501   0.00053   0.00183
   D202      -2.92296  -0.00010  -0.00171   0.01045   0.00038  -2.92258
   D203       3.07415   0.00028   0.00465  -0.01958   0.00073   3.07488
   D204       0.14989   0.00012   0.00141  -0.00412   0.00058   0.15047
   D205       2.08898  -0.00029  -0.00223   0.00712  -0.00087   2.08811
   D206      -2.64250   0.00016  -0.00355   0.02047   0.00043  -2.64206
   D207       0.41774  -0.00030  -0.00086  -0.00360  -0.00140   0.41633
   D208      -1.18097   0.00014  -0.00113   0.00794   0.00043  -1.18054
   D209      -2.44710   0.00009   0.00223  -0.01027   0.00017  -2.44692
   D210      -0.35942   0.00014   0.00241  -0.00928   0.00056  -0.35886
   D211       1.71906   0.00013   0.00222  -0.00837   0.00055   1.71960
   D212       0.90907  -0.00007  -0.00095   0.00501   0.00006   0.90912
   D213       2.99675  -0.00001  -0.00076   0.00601   0.00044   2.99719
   D214      -1.20796  -0.00002  -0.00095   0.00692   0.00043  -1.20753
         Item               Value     Threshold  Converged?
 Maximum Force            0.023998     0.000450     NO 
 RMS     Force            0.001780     0.000300     NO 
 Maximum Displacement     0.153943     0.001800     NO 
 RMS     Displacement     0.037649     0.001200     NO 
 Predicted change in Energy=-6.356560D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.063997   -2.446751   -3.590918
      2          6           0       -3.313674   -1.090002   -3.651004
      3          6           0       -2.066804   -1.038843   -2.809972
      4          6           0       -1.677865   -0.202402   -1.773434
      5          7           0       -0.994440   -1.929646   -2.978376
      6          6           0       -0.014366   -1.614746   -2.068244
      7          7           0       -0.397056   -0.568918   -1.322689
      8          6           0       -5.228105   -0.834179   -0.166381
      9          6           0       -5.818540    0.198649    0.817413
     10          6           0       -5.164628    1.594157    0.678296
     11          6           0       -3.675393    1.540027    1.006193
     12          8           0       -3.265421    0.987737    2.081203
     13          8           0       -2.838958    2.060532    0.103727
     14          6           0       -2.297485   -4.221965    2.941485
     15          6           0       -1.008489   -3.827689    3.693512
     16          6           0       -0.204178   -2.755383    3.002699
     17          6           0       -0.331416   -2.104920    1.783403
     18          7           0        0.928184   -2.173409    3.599051
     19          6           0        1.432634   -1.210917    2.759366
     20          7           0        0.690212   -1.148929    1.646727
     21          6           0        4.676311   -3.980698   -1.497587
     22          6           0        5.112194   -2.582784   -1.984742
     23          6           0        4.119184   -1.508652   -1.627888
     24          6           0        3.123839   -1.440347   -0.662379
     25          7           0        4.049160   -0.278198   -2.301468
     26          6           0        3.044529    0.479146   -1.747499
     27          7           0        2.473232   -0.202350   -0.750377
     28          1           0       -4.974463   -2.403799   -4.200132
     29          1           0       -4.352184   -2.688573   -2.561929
     30          1           0       -3.449935   -3.272127   -3.977321
     31          1           0       -3.979310   -0.290556   -3.308199
     32          1           0       -3.067951   -0.860657   -4.698995
     33          1           0       -2.225908    0.614166   -1.326744
     34          1           0       -0.956908   -2.684402   -3.650837
     35          1           0        0.921591   -2.141594   -1.986629
     36          1           0       -4.154993   -0.977330    0.013187
     37          1           0       -5.362155   -0.504787   -1.206646
     38          1           0       -5.724155   -1.807694   -0.054646
     39          1           0       -6.900748    0.293161    0.649520
     40          1           0       -5.674510   -0.150301    1.847333
     41          1           0       -5.292926    1.991948   -0.334846
     42          1           0       -5.645601    2.291110    1.379213
     43          1           0       -2.964874   -3.359927    2.825633
     44          1           0       -2.836834   -4.996671    3.497705
     45          1           0       -2.070776   -4.620673    1.944599
     46          1           0       -1.280296   -3.476970    4.700539
     47          1           0       -0.383098   -4.722621    3.834365
     48          1           0       -1.088142   -2.228928    1.027456
     49          1           0        1.293082   -2.405721    4.514101
     50          1           0        2.272936   -0.572457    2.975162
     51          1           0        4.569179   -4.006266   -0.406342
     52          1           0        3.719277   -4.275546   -1.944558
     53          1           0        5.426087   -4.730394   -1.773574
     54          1           0        5.251186   -2.605441   -3.075617
     55          1           0        6.094706   -2.341535   -1.552830
     56          1           0        2.841445   -2.170965    0.076756
     57          1           0        4.636954    0.002211   -3.076280
     58          1           0        2.746407    1.462193   -2.072280
     59          8           0       -0.716892    1.321914    1.069145
     60          1           0       -1.138394    0.949239    1.878343
     61          1           0       -1.587965    1.732799    0.535867
     62          6           0        3.007163    2.463442    1.576215
     63          8           0        2.302009    1.416999    1.693123
     64          7           0        2.468184    3.663164    1.202801
     65          6           0        1.030810    3.857216    1.003023
     66          6           0        0.542677    3.410567   -0.382338
     67          8           0        1.000667    2.344410   -0.914626
     68          7           0       -0.432866    4.155152   -0.943984
     69          1           0        0.483213    3.215481    1.705141
     70          1           0        0.780783    4.904732    1.202396
     71          1           0        3.084839    4.457398    1.081257
     72          1           0       -0.782243    4.956465   -0.428205
     73          6           0       -1.205929    3.736781   -2.129723
     74          1           0       -1.364601    4.596528   -2.788772
     75          1           0       -0.639429    2.969470   -2.661148
     76          1           0       -2.165588    3.318908   -1.804011
     77          6           0        4.496337    2.444702    1.871400
     78          1           0        4.648737    2.248818    2.939438
     79          1           0        4.961281    1.623771    1.316233
     80          1           0        4.999520    3.382858    1.615540
     81         27           0        0.774089    0.386201    0.213446
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0989243      0.0740628      0.0673781
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5155.1676805454 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34209 LenP2D=  124877.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.41D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985   -0.004090   -0.001514    0.003159 Ang=  -0.62 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7554 S= 0.5027
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Density matrix is not changing but DIIS error= 1.74D-05 CofLast= 2.54D-01.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.43570579     A.U. after   49 cycles
            NFock= 49  Conv=0.18D-08     -V/T= 2.0372
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7552 S= 0.5026
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7552,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34209 LenP2D=  124877.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000172180    0.000003411   -0.000016209
      3        6           0.000023660    0.000492772   -0.000283102
      4        6           0.000594104    0.000217637    0.000786793
      5        7          -0.000601908    0.000080541    0.000483652
      6        6           0.000548808   -0.000362155   -0.000535642
      7        7           0.001495491   -0.003814594   -0.003971303
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000223196    0.000120744    0.000154561
     10        6           0.000049797   -0.000125330   -0.000126888
     11        6          -0.000899016   -0.000472149   -0.001025718
     12        8           0.000595833   -0.000438452    0.000577563
     13        8           0.002243841    0.000036753   -0.001085666
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000057789   -0.000153820   -0.000033984
     16        6          -0.000081319    0.000057465    0.000531243
     17        6           0.000231719   -0.000243817   -0.000672375
     18        7          -0.000399121    0.000537481   -0.000437761
     19        6           0.000568495   -0.000135000    0.000256787
     20        7          -0.001277493   -0.004645184    0.005470945
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000152816   -0.000194934   -0.000118076
     23        6          -0.000604613    0.000238654   -0.000010621
     24        6           0.001843324   -0.001358512   -0.000250492
     25        7           0.000630897    0.000390538   -0.000692594
     26        6           0.000344617   -0.001407965    0.000306836
     27        7          -0.015607941    0.002774910   -0.007640939
     28        1           0.000053506   -0.000081409   -0.000010493
     29        1          -0.000008044    0.000015348   -0.000044339
     30        1           0.000019743   -0.000028251   -0.000030970
     31        1          -0.000080802    0.000053055   -0.000041828
     32        1           0.000027178   -0.000100664    0.000046355
     33        1           0.000101574    0.000236662    0.000319674
     34        1           0.000020681    0.000043569   -0.000043395
     35        1          -0.000318647    0.000161379    0.000030091
     36        1          -0.000051662    0.000103246    0.000019065
     37        1          -0.000021087    0.000031736    0.000028152
     38        1           0.000040585    0.000059024    0.000068939
     39        1           0.000046731    0.000038846    0.000025110
     40        1          -0.000044144   -0.000035137    0.000015988
     41        1           0.000043282   -0.000034783   -0.000034440
     42        1           0.000140812    0.000001570   -0.000071261
     43        1           0.000023613   -0.000041720    0.000037630
     44        1           0.000100480   -0.000016161   -0.000066604
     45        1          -0.000034330   -0.000021173    0.000057818
     46        1           0.000119833   -0.000054816   -0.000094993
     47        1           0.000019600    0.000053911    0.000041798
     48        1           0.000085128   -0.000062802    0.000019578
     49        1           0.000001888    0.000041473    0.000005988
     50        1          -0.000239166    0.000025809    0.000120834
     51        1          -0.000045719    0.000020380   -0.000027399
     52        1          -0.000019493    0.000096826   -0.000038971
     53        1           0.000001164   -0.000017759    0.000020716
     54        1          -0.000030509   -0.000024711    0.000047014
     55        1           0.000067351   -0.000151780    0.000018653
     56        1          -0.000298728   -0.000169978    0.000276988
     57        1          -0.000008410   -0.000033328   -0.000036595
     58        1          -0.000310179    0.000628000    0.000033018
     59        8           0.007631645    0.007172208    0.001491432
     60        1           0.000220713    0.001954783    0.000592603
     61        1          -0.003227097    0.000067336    0.002585497
     62        6          -0.000520913    0.000775354    0.000217722
     63        8          -0.000379993    0.000235490    0.000248084
     64        7           0.000011930   -0.000589594    0.000176292
     65        6          -0.000094048    0.000107090    0.000087212
     66        6          -0.000527798   -0.000114726   -0.000790054
     67        8          -0.001342841    0.002928756   -0.000028722
     68        7          -0.000159770    0.000290450    0.000010612
     69        1           0.000187598   -0.000027957   -0.000183609
     70        1          -0.000093596    0.000006856    0.000121874
     71        1          -0.000054263   -0.000002895   -0.000092695
     72        1           0.000142691   -0.000141075    0.000092043
     73        6           0.000135189   -0.000153173    0.000178944
     74        1           0.000026931   -0.000016016    0.000004452
     75        1          -0.000067545    0.000046252   -0.000055374
     76        1           0.000137541   -0.000117615    0.000003270
     77        6          -0.000011402   -0.000058827   -0.000077656
     78        1           0.000017644   -0.000019944    0.000000833
     79        1           0.000054564   -0.000010559   -0.000007543
     80        1           0.000028572   -0.000013524    0.000007384
     81       27           0.008407003   -0.004290558    0.003085757
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015607941 RMS     0.001653964

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014957078 RMS     0.001070300
 Search for a local minimum.
 Step number   3 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE= -6.03D-03 DEPred=-6.36D-03 R= 9.48D-01
 TightC=F SS=  1.41D+00  RLast= 2.05D-01 DXNew= 5.0454D-01 6.1570D-01
 Trust test= 9.48D-01 RLast= 2.05D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00257
     Eigenvalues ---    0.00344   0.00393   0.00481   0.00527   0.00530
     Eigenvalues ---    0.00687   0.00689   0.00725   0.00765   0.00844
     Eigenvalues ---    0.01038   0.01105   0.01232   0.01282   0.01295
     Eigenvalues ---    0.01354   0.01367   0.01374   0.01403   0.01438
     Eigenvalues ---    0.01475   0.01570   0.01624   0.01733   0.01816
     Eigenvalues ---    0.01829   0.01834   0.01903   0.01926   0.01943
     Eigenvalues ---    0.02074   0.02108   0.02122   0.02245   0.02271
     Eigenvalues ---    0.02272   0.02274   0.02358   0.02413   0.02734
     Eigenvalues ---    0.03018   0.03148   0.03405   0.03549   0.03744
     Eigenvalues ---    0.03899   0.03993   0.04098   0.04368   0.04760
     Eigenvalues ---    0.05022   0.05237   0.05346   0.05357   0.05364
     Eigenvalues ---    0.05380   0.05394   0.05432   0.05444   0.05466
     Eigenvalues ---    0.05471   0.05512   0.05513   0.05535   0.06026
     Eigenvalues ---    0.06452   0.06777   0.06897   0.06902   0.07071
     Eigenvalues ---    0.07271   0.07471   0.07474   0.07641   0.08229
     Eigenvalues ---    0.08281   0.08866   0.09069   0.09138   0.09362
     Eigenvalues ---    0.09425   0.09557   0.09635   0.09942   0.10089
     Eigenvalues ---    0.10555   0.11565   0.11815   0.12313   0.12830
     Eigenvalues ---    0.12978   0.12987   0.13032   0.13413   0.14025
     Eigenvalues ---    0.15502   0.15779   0.15974   0.15981   0.15989
     Eigenvalues ---    0.15993   0.15996   0.15998   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16024
     Eigenvalues ---    0.16035   0.17079   0.17530   0.20172   0.21022
     Eigenvalues ---    0.21526   0.21603   0.21832   0.22059   0.22164
     Eigenvalues ---    0.22432   0.22742   0.22793   0.22947   0.23428
     Eigenvalues ---    0.23478   0.24056   0.24400   0.24656   0.24818
     Eigenvalues ---    0.24847   0.24962   0.24993   0.25029   0.27173
     Eigenvalues ---    0.27674   0.27963   0.27973   0.28102   0.28196
     Eigenvalues ---    0.29425   0.30556   0.31418   0.31520   0.31680
     Eigenvalues ---    0.32591   0.33593   0.33625   0.33640   0.33682
     Eigenvalues ---    0.33692   0.33746   0.33758   0.33759   0.33803
     Eigenvalues ---    0.33856   0.33948   0.33971   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34087   0.34093
     Eigenvalues ---    0.34100   0.34123   0.34164   0.34173   0.34173
     Eigenvalues ---    0.34213   0.34225   0.34258   0.34259   0.34283
     Eigenvalues ---    0.34600   0.34922   0.35037   0.35907   0.36286
     Eigenvalues ---    0.36304   0.36314   0.36316   0.36365   0.39049
     Eigenvalues ---    0.39472   0.39729   0.42384   0.42503   0.42712
     Eigenvalues ---    0.45059   0.45160   0.45226   0.45491   0.45593
     Eigenvalues ---    0.45600   0.45606   0.45699   0.48682   0.48729
     Eigenvalues ---    0.48805   0.49003   0.49199   0.54766   0.54972
     Eigenvalues ---    0.55112   0.55575   0.55791   0.71171   0.71270
     Eigenvalues ---    0.744691000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-3.59843740D-03 EMin= 2.29999140D-03
 Quartic linear search produced a step of  1.08467.
 Iteration  1 RMS(Cart)=  0.14554883 RMS(Int)=  0.00574641
 Iteration  2 RMS(Cart)=  0.01403659 RMS(Int)=  0.00043599
 Iteration  3 RMS(Cart)=  0.00010271 RMS(Int)=  0.00043537
 New curvilinear step failed, DQL= 3.41D-04 SP=-8.20D-05.
 ITry= 1 IFail=1 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13447056 RMS(Int)=  0.00481652
 Iteration  2 RMS(Cart)=  0.01124770 RMS(Int)=  0.00036633
 Iteration  3 RMS(Cart)=  0.00004321 RMS(Int)=  0.00036620
 New curvilinear step failed, DQL= 3.28D-04 SP=-2.91D-05.
 ITry= 2 IFail=1 DXMaxC= 9.67D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12302593 RMS(Int)=  0.00398040
 Iteration  2 RMS(Cart)=  0.00901957 RMS(Int)=  0.00030397
 Iteration  3 RMS(Cart)=  0.00000527 RMS(Int)=  0.00030397
 New curvilinear step failed, DQL= 3.12D-04 SP=-4.14D-06.
 ITry= 3 IFail=1 DXMaxC= 8.77D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11141690 RMS(Int)=  0.00321406
 Iteration  2 RMS(Cart)=  0.00710629 RMS(Int)=  0.00024871
 New curvilinear step failed, DQL= 2.04D-04 SP=-5.61D-02.
 ITry= 4 IFail=1 DXMaxC= 7.87D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09971977 RMS(Int)=  0.00252269
 Iteration  2 RMS(Cart)=  0.00548758 RMS(Int)=  0.00020044
 New curvilinear step failed, DQL= 1.18D-04 SP=-1.11D-01.
 ITry= 5 IFail=1 DXMaxC= 6.95D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08804314 RMS(Int)=  0.00191130
 Iteration  2 RMS(Cart)=  0.00414086 RMS(Int)=  0.00015911
 New curvilinear step failed, DQL= 6.43D-05 SP=-1.49D-01.
 ITry= 6 IFail=1 DXMaxC= 6.03D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07655014 RMS(Int)=  0.00138479
 Iteration  2 RMS(Cart)=  0.00304450 RMS(Int)=  0.00012463
 New curvilinear step failed, DQL= 3.28D-05 SP=-1.65D-01.
 ITry= 7 IFail=1 DXMaxC= 5.09D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06550067 RMS(Int)=  0.00094778
 Iteration  2 RMS(Cart)=  0.00217544 RMS(Int)=  0.00009688
 New curvilinear step failed, DQL= 1.56D-05 SP=-1.53D-01.
 ITry= 8 IFail=1 DXMaxC= 4.15D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05532971 RMS(Int)=  0.00060472
 Iteration  2 RMS(Cart)=  0.00151618 RMS(Int)=  0.00007551
 New curvilinear step failed, DQL= 6.90D-06 SP=-1.06D-01.
 ITry= 9 IFail=1 DXMaxC= 3.20D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04677536 RMS(Int)=  0.00035987
 Iteration  2 RMS(Cart)=  0.00106145 RMS(Int)=  0.00005981
 New curvilinear step failed, DQL= 9.41D-06 SP=-1.25D-02.
 ITry=10 IFail=1 DXMaxC= 2.24D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03074730 RMS(Int)=  0.01980775 XScale=  4.99616005
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03074521 RMS(Int)=  0.01489452 XScale=  2.49225452
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03075608 RMS(Int)=  0.01010301 XScale=  1.65704317
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03083616 RMS(Int)=  0.00565221 XScale=  1.24109443
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03125691 RMS(Int)=  0.00226126 XScale=  0.99484883
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00625138 RMS(Int)=  0.00472488 XScale=  1.18306427
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00626828 RMS(Int)=  0.00378671 XScale=  1.13040077
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00629273 RMS(Int)=  0.00281842 XScale=  1.08241167
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00633469 RMS(Int)=  0.00177674 XScale=  1.03849147
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00645465 RMS(Int)=  0.00061787 XScale=  0.99803860
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00129093 RMS(Int)=  0.00150898 XScale=  1.03030634
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00129400 RMS(Int)=  0.00122968 XScale=  1.02225768
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00129867 RMS(Int)=  0.00093835 XScale=  1.01435582
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00130763 RMS(Int)=  0.00064327 XScale=  1.00663484
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00133797 RMS(Int)=  0.00042864 XScale=  0.99924572
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00025130 RMS(Int)=  0.00042215 XScale=  0.99975524
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000924 RMS(Int)=  0.00042197 XScale=  0.99978178
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003989 RMS(Int)=  0.00004206 XScale=  5.13852804
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003987 RMS(Int)=  0.00003263 XScale=  2.57091257
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003984 RMS(Int)=  0.00002370 XScale=  1.71507359
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003980 RMS(Int)=  0.00001609 XScale=  1.28715974
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003976 RMS(Int)=  0.00001251 XScale=  1.03032842
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000176 RMS(Int)=  0.00001250 XScale=  1.03043440
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69435   0.00018   0.00000   0.00000  -0.00003  -7.69439
    Y1        4.79988  -0.00005   0.00000   0.00000   0.00002   4.79990
    Z1        6.72644  -0.00005   0.00000   0.00000   0.00003   6.72647
    X8       -9.88380  -0.00019   0.00000   0.00000   0.00003  -9.88377
    Y8        1.69836   0.00021   0.00000   0.00000  -0.00002   1.69833
    Z8        0.27726  -0.00003   0.00000   0.00000  -0.00002   0.27725
   X14       -4.28474   0.00008   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00008   0.00000   0.00000   0.00001   8.00834
   Z14       -5.63736   0.00022   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00029   0.00000   0.00000   0.00001   8.85522
   Y21        7.56514   0.00027   0.00000   0.00000  -0.00001   7.56513
   Z21        2.81229  -0.00011   0.00000   0.00000  -0.00001   2.81228
    R1        2.93204   0.00001   0.00130  -0.00263  -0.00181   2.93023
    R2        2.07176  -0.00005   0.00012  -0.00030  -0.00018   2.07158
    R3        2.07039   0.00005  -0.00001   0.00022   0.00021   2.07060
    R4        2.07666  -0.00002   0.00003  -0.00008  -0.00005   2.07661
    R5        2.84379  -0.00003   0.00170  -0.00353  -0.00257   2.84122
    R6        2.06983   0.00002   0.00009   0.00003   0.00013   2.06996
    R7        2.07979   0.00007   0.00009   0.00032   0.00042   2.08020
    R8        2.62211  -0.00007   0.00097  -0.00134  -0.00118   2.62093
    R9        2.65361  -0.00048  -0.00037  -0.00228  -0.00256   2.65105
   R10        2.65772  -0.00019  -0.00052  -0.00048  -0.00158   2.65614
   R11        2.04114  -0.00036  -0.00092  -0.00098  -0.00190   2.03923
   R12        2.59660   0.00052   0.00114   0.00014   0.00128   2.59789
   R13        1.91159   0.00001  -0.00010   0.00014   0.00004   1.91162
   R14        2.53256   0.00014  -0.00123   0.00185   0.00054   2.53310
   R15        2.03551  -0.00020  -0.00048  -0.00059  -0.00106   2.03445
   R16        4.07215  -0.00468  -0.05633  -0.00693  -0.06416   4.00799
   R17        2.91729   0.00014  -0.00120   0.00321   0.00236   2.91965
   R18        2.07380  -0.00004   0.00002  -0.00012  -0.00010   2.07371
   R19        2.07751   0.00002  -0.00007   0.00012  -0.00002   2.07749
   R20        2.07550   0.00003  -0.00019   0.00023  -0.00001   2.07549
   R21        2.92413   0.00009  -0.00170   0.00362   0.00229   2.92642
   R22        2.07723  -0.00005  -0.00012  -0.00013  -0.00025   2.07698
   R23        2.07289  -0.00003  -0.00003  -0.00016  -0.00027   2.07262
   R24        2.88347  -0.00014  -0.00095  -0.00029  -0.00083   2.88264
   R25        2.07109  -0.00003  -0.00012  -0.00001  -0.00023   2.07085
   R26        2.07729  -0.00002  -0.00009   0.00001  -0.00019   2.07710
   R27        2.41171  -0.00037   0.00020  -0.00166  -0.00143   2.41028
   R28        2.52474   0.00020   0.00028   0.00074   0.00088   2.52563
   R29        4.03839  -0.00017  -0.00464  -0.00021  -0.00475   4.03365
   R30        2.57665  -0.00211  -0.01225  -0.00902  -0.02112   2.55553
   R31        2.91686  -0.00010   0.00060  -0.00136  -0.00080   2.91606
   R32        2.07176   0.00002   0.00002   0.00009   0.00010   2.07187
   R33        2.07048  -0.00003   0.00008  -0.00018  -0.00010   2.07038
   R34        2.07367   0.00004   0.00004   0.00018   0.00021   2.07388
   R35        2.84965  -0.00009   0.00262  -0.00391  -0.00141   2.84824
   R36        2.07955   0.00008   0.00010   0.00034   0.00043   2.07998
   R37        2.08029   0.00005   0.00007   0.00022   0.00028   2.08057
   R38        2.62255   0.00005   0.00201  -0.00247  -0.00056   2.62199
   R39        2.65678  -0.00035   0.00014  -0.00167  -0.00153   2.65525
   R40        2.65661  -0.00003   0.00044  -0.00098  -0.00067   2.65594
   R41        2.03483  -0.00005  -0.00025  -0.00002  -0.00027   2.03456
   R42        2.59515   0.00032  -0.00001   0.00153   0.00154   2.59669
   R43        1.91267   0.00000  -0.00008   0.00011   0.00002   1.91270
   R44        2.53040   0.00004  -0.00139   0.00175   0.00035   2.53075
   R45        2.03557  -0.00022  -0.00033  -0.00089  -0.00122   2.03435
   R46        3.97200  -0.00674  -0.06926  -0.02104  -0.09044   3.88157
   R47        2.91623  -0.00024  -0.00161   0.00036  -0.00118   2.91505
   R48        2.07263   0.00003   0.00005   0.00016   0.00021   2.07284
   R49        2.07236   0.00003   0.00002   0.00014   0.00016   2.07252
   R50        2.07042  -0.00001  -0.00010   0.00001  -0.00009   2.07033
   R51        2.84539  -0.00011   0.00087  -0.00267  -0.00168   2.84371
   R52        2.07856   0.00004   0.00003   0.00023   0.00025   2.07881
   R53        2.07877   0.00009   0.00005   0.00047   0.00053   2.07929
   R54        2.62365   0.00000   0.00131  -0.00213  -0.00067   2.62298
   R55        2.65413  -0.00070   0.00028  -0.00339  -0.00320   2.65093
   R56        2.64809  -0.00021  -0.00020  -0.00152  -0.00153   2.64656
   R57        2.03518  -0.00023  -0.00058  -0.00062  -0.00120   2.03398
   R58        2.59776  -0.00019  -0.00284   0.00266  -0.00026   2.59751
   R59        1.91270  -0.00002  -0.00017   0.00008  -0.00009   1.91262
   R60        2.52480   0.00054  -0.00159   0.00373   0.00217   2.52697
   R61        2.03595  -0.00047  -0.00045  -0.00216  -0.00261   2.03334
   R62        3.85543  -0.01496  -0.14259  -0.06352  -0.20600   3.64943
   R63        1.86246  -0.00008   0.00090  -0.00133  -0.00046   1.86200
   R64        2.08040   0.00177   0.00401   0.00662   0.01083   2.09122
   R65        3.69865  -0.01053  -0.10439  -0.00705  -0.11160   3.58705
   R66        2.39478  -0.00040  -0.00113   0.00008  -0.00107   2.39371
   R67        2.58366   0.00048   0.00017   0.00163   0.00176   2.58542
   R68        2.86910   0.00010   0.00034   0.00027   0.00061   2.86971
   R69        4.46653  -0.00099  -0.02170   0.01477  -0.00690   4.45963
   R70        2.76676   0.00001  -0.00131   0.00160   0.00028   2.76704
   R71        1.91399  -0.00004  -0.00008  -0.00010  -0.00018   1.91381
   R72        2.90120  -0.00009  -0.00072   0.00063  -0.00013   2.90107
   R73        2.07410   0.00001  -0.00004   0.00011   0.00006   2.07417
   R74        2.06971  -0.00001   0.00012  -0.00018  -0.00006   2.06965
   R75        2.41248   0.00044   0.00008   0.00130   0.00138   2.41386
   R76        2.55046  -0.00001   0.00008  -0.00012  -0.00004   2.55041
   R77        4.29200  -0.00273  -0.03543  -0.00476  -0.04016   4.25183
   R78        1.91804   0.00002   0.00010  -0.00003   0.00006   1.91810
   R79        2.78927  -0.00009   0.00002  -0.00053  -0.00051   2.78876
   R80        2.06896   0.00001  -0.00001   0.00008   0.00007   2.06903
   R81        2.06327  -0.00003  -0.00002  -0.00015  -0.00017   2.06309
   R82        2.07152  -0.00017  -0.00027  -0.00069  -0.00096   2.07056
   R83        2.07208   0.00000   0.00002  -0.00003  -0.00002   2.07206
   R84        2.06863   0.00001   0.00006  -0.00001   0.00005   2.06869
   R85        2.06905   0.00003   0.00007   0.00007   0.00014   2.06919
    A1        1.92392  -0.00012   0.00001  -0.00162  -0.00160   1.92231
    A2        1.93540   0.00003   0.00002   0.00049   0.00051   1.93592
    A3        1.95296  -0.00002  -0.00007  -0.00004  -0.00010   1.95286
    A4        1.88820   0.00004   0.00003   0.00032   0.00035   1.88855
    A5        1.87349   0.00007   0.00000   0.00071   0.00071   1.87420
    A6        1.88751   0.00000   0.00000   0.00018   0.00018   1.88769
    A7        1.99190   0.00024   0.00412  -0.00627  -0.00338   1.98852
    A8        1.90946  -0.00016  -0.00005  -0.00128  -0.00121   1.90826
    A9        1.90399   0.00002  -0.00202   0.00392   0.00246   1.90645
   A10        1.87948  -0.00003  -0.00053   0.00062   0.00046   1.87993
   A11        1.91782  -0.00011  -0.00154   0.00211   0.00095   1.91877
   A12        1.85627   0.00003  -0.00022   0.00132   0.00095   1.85721
   A13        2.30532  -0.00023   0.00095  -0.00111  -0.00071   2.30461
   A14        2.14617   0.00022  -0.00069   0.00027  -0.00007   2.14611
   A15        1.83168   0.00001  -0.00027   0.00085   0.00078   1.83246
   A16        1.91515   0.00048  -0.00045   0.00313   0.00259   1.91774
   A17        2.24265  -0.00041  -0.00027  -0.00309  -0.00336   2.23929
   A18        2.12534  -0.00007   0.00075  -0.00018   0.00058   2.12592
   A19        1.89640  -0.00022   0.00030  -0.00275  -0.00262   1.89379
   A20        2.19122   0.00015   0.00010   0.00150   0.00168   2.19290
   A21        2.19549   0.00007  -0.00040   0.00116   0.00084   2.19633
   A22        1.92160   0.00028  -0.00071   0.00423   0.00316   1.92476
   A23        2.16261  -0.00035   0.00027  -0.00472  -0.00432   2.15829
   A24        2.19896   0.00007   0.00044   0.00057   0.00114   2.20010
   A25        1.85993  -0.00054   0.00111  -0.00538  -0.00395   1.85598
   A26        2.22422   0.00142   0.00472   0.00980   0.01325   2.23747
   A27        2.19847  -0.00088  -0.00586  -0.00418  -0.00910   2.18937
   A28        1.93584   0.00010   0.00032   0.00082   0.00114   1.93698
   A29        1.93469   0.00000   0.00010  -0.00007   0.00002   1.93471
   A30        1.93418   0.00010  -0.00008   0.00127   0.00118   1.93536
   A31        1.88930  -0.00003  -0.00002   0.00003   0.00002   1.88932
   A32        1.88534  -0.00011  -0.00030  -0.00111  -0.00139   1.88395
   A33        1.88259  -0.00007  -0.00003  -0.00104  -0.00109   1.88150
   A34        1.96541  -0.00035  -0.00421   0.00406   0.00046   1.96587
   A35        1.91424   0.00007   0.00093  -0.00028   0.00029   1.91453
   A36        1.91271   0.00013   0.00135  -0.00184  -0.00050   1.91221
   A37        1.90157   0.00012   0.00053   0.00065   0.00102   1.90259
   A38        1.89212   0.00010   0.00152  -0.00163  -0.00032   1.89180
   A39        1.87552  -0.00006   0.00007  -0.00119  -0.00102   1.87450
   A40        1.94028   0.00020  -0.00129   0.00105   0.00097   1.94125
   A41        1.94011  -0.00025  -0.00084  -0.00159  -0.00298   1.93713
   A42        1.90664   0.00025   0.00184   0.00286   0.00459   1.91123
   A43        1.90263  -0.00008  -0.00006  -0.00251  -0.00277   1.89986
   A44        1.88863  -0.00016   0.00043  -0.00014  -0.00026   1.88838
   A45        1.88399   0.00004  -0.00001   0.00034   0.00048   1.88447
   A46        2.10585   0.00072   0.00178   0.00169   0.00453   2.11038
   A47        2.03986  -0.00032  -0.00136   0.00029  -0.00090   2.03896
   A48        2.13704  -0.00040  -0.00023  -0.00318  -0.00523   2.13181
   A49        1.82097   0.00043   0.00104   0.00224   0.00110   1.82207
   A50        1.84074   0.00031   0.00201   0.00203   0.00290   1.84363
   A51        1.93799  -0.00002  -0.00009  -0.00014  -0.00023   1.93776
   A52        1.92235  -0.00017  -0.00015  -0.00200  -0.00215   1.92020
   A53        1.94217   0.00009   0.00007   0.00115   0.00122   1.94339
   A54        1.88594   0.00009   0.00012   0.00086   0.00098   1.88692
   A55        1.89174  -0.00004  -0.00002  -0.00045  -0.00048   1.89126
   A56        1.88177   0.00005   0.00007   0.00063   0.00071   1.88247
   A57        1.98653   0.00046   0.00819  -0.00709   0.00086   1.98739
   A58        1.89757  -0.00010  -0.00297   0.00226  -0.00071   1.89687
   A59        1.90614  -0.00009  -0.00105   0.00254   0.00161   1.90776
   A60        1.90110  -0.00022  -0.00258  -0.00006  -0.00257   1.89853
   A61        1.91101  -0.00014  -0.00167   0.00121  -0.00040   1.91061
   A62        1.85701   0.00005  -0.00047   0.00172   0.00121   1.85822
   A63        2.32798   0.00085   0.00614  -0.00130   0.00464   2.33262
   A64        2.12896  -0.00092  -0.00612   0.00088  -0.00510   2.12386
   A65        1.82606   0.00007  -0.00004   0.00032   0.00032   1.82638
   A66        1.91508   0.00013  -0.00221   0.00377   0.00155   1.91663
   A67        2.24882   0.00003   0.00195  -0.00199  -0.00004   2.24878
   A68        2.11855  -0.00016   0.00021  -0.00196  -0.00175   2.11680
   A69        1.90352  -0.00009   0.00113  -0.00235  -0.00126   1.90226
   A70        2.18811   0.00002  -0.00029   0.00037   0.00010   2.18821
   A71        2.19102   0.00007  -0.00087   0.00184   0.00098   2.19200
   A72        1.91436   0.00010  -0.00157   0.00301   0.00138   1.91574
   A73        2.18888   0.00008   0.00150  -0.00090   0.00063   2.18951
   A74        2.17919  -0.00018   0.00005  -0.00210  -0.00202   2.17717
   A75        1.86571  -0.00020   0.00268  -0.00479  -0.00205   1.86366
   A76        2.20428   0.00071   0.00436  -0.00163   0.00246   2.20674
   A77        2.18743  -0.00050  -0.00723   0.00641  -0.00063   2.18680
   A78        1.94205   0.00003   0.00001   0.00030   0.00030   1.94236
   A79        1.94055   0.00014   0.00014   0.00170   0.00184   1.94238
   A80        1.92520  -0.00006  -0.00013  -0.00069  -0.00082   1.92438
   A81        1.89021  -0.00008  -0.00002  -0.00092  -0.00094   1.88927
   A82        1.87708   0.00001   0.00003   0.00007   0.00010   1.87718
   A83        1.88659  -0.00005  -0.00002  -0.00054  -0.00056   1.88603
   A84        1.96613   0.00047   0.00614  -0.00663  -0.00027   1.96586
   A85        1.90722  -0.00005  -0.00058  -0.00010  -0.00085   1.90637
   A86        1.90392  -0.00009  -0.00202   0.00485   0.00287   1.90679
   A87        1.91036  -0.00017  -0.00154   0.00018  -0.00143   1.90894
   A88        1.91722  -0.00023  -0.00206   0.00103  -0.00110   1.91612
   A89        1.85569   0.00005  -0.00031   0.00112   0.00084   1.85653
   A90        2.30866   0.00099   0.00574  -0.00048   0.00558   2.31425
   A91        2.14622  -0.00100  -0.00704   0.00225  -0.00504   2.14118
   A92        1.82830   0.00001   0.00132  -0.00176  -0.00055   1.82775
   A93        1.90990   0.00027  -0.00570   0.00867   0.00287   1.91278
   A94        2.25477   0.00009   0.00389  -0.00280   0.00103   2.25581
   A95        2.11846  -0.00036   0.00176  -0.00561  -0.00391   2.11455
   A96        1.90268   0.00009   0.00210  -0.00249  -0.00042   1.90226
   A97        2.19061  -0.00002   0.00011  -0.00010  -0.00001   2.19059
   A98        2.18985  -0.00007  -0.00217   0.00243   0.00024   2.19008
   A99        1.90946   0.00012  -0.00406   0.00572   0.00178   1.91124
   A100       2.19374   0.00013   0.00321  -0.00210   0.00104   2.19478
   A101       2.17983  -0.00025   0.00092  -0.00377  -0.00291   2.17692
   A102       1.87441  -0.00049   0.00633  -0.01007  -0.00395   1.87046
   A103       2.22921   0.00290   0.01455   0.00583   0.02037   2.24958
   A104       2.16704  -0.00227  -0.01921   0.00914  -0.01077   2.15627
   A105       1.77262   0.00017   0.00691  -0.00387   0.00311   1.77573
   A106       2.09899  -0.00178  -0.00769  -0.01818  -0.02764   2.07135
   A107       2.17657   0.00167   0.00430   0.02035   0.02536   2.20193
   A108       2.09070  -0.00022  -0.00413   0.00566  -0.00106   2.08964
   A109       2.12991   0.00005  -0.00098   0.00060  -0.00039   2.12952
   A110       2.11490   0.00013   0.00037   0.00114   0.00151   2.11641
   A111       2.03823  -0.00018   0.00061  -0.00177  -0.00116   2.03707
   A112       2.29438  -0.00064  -0.00378  -0.00273  -0.00646   2.28792
   A113       2.14193  -0.00008  -0.00276   0.00198  -0.00079   2.14114
   A114       2.07244   0.00007   0.00165  -0.00109   0.00057   2.07300
   A115       2.06850   0.00002   0.00110  -0.00088   0.00022   2.06872
   A116       1.97873  -0.00010  -0.00124   0.00086  -0.00040   1.97833
   A117       1.90184  -0.00010  -0.00077   0.00039  -0.00036   1.90147
   A118       1.90291   0.00008   0.00044  -0.00077  -0.00034   1.90257
   A119       1.82194   0.00023   0.00113   0.00279   0.00390   1.82584
   A120       1.94973  -0.00010   0.00033  -0.00300  -0.00264   1.94709
   A121       1.90590   0.00000   0.00012  -0.00008   0.00004   1.90594
   A122       2.10034   0.00006   0.00133  -0.00033   0.00092   2.10126
   A123       2.03178   0.00005   0.00017   0.00038   0.00048   2.03226
   A124       2.14902  -0.00010  -0.00149   0.00132  -0.00025   2.14877
   A125       2.06822  -0.00015  -0.00374   0.00343  -0.00027   2.06794
   A126       2.06336  -0.00010  -0.00017   0.00050   0.00028   2.06364
   A127       2.16097   0.00021   0.00009   0.00259   0.00263   2.16360
   A128       2.03949  -0.00007   0.00011   0.00031   0.00037   2.03986
   A129       1.91441  -0.00001   0.00000  -0.00010  -0.00010   1.91431
   A130       1.89490   0.00005   0.00003   0.00073   0.00076   1.89565
   A131       1.90484  -0.00009   0.00002  -0.00148  -0.00146   1.90338
   A132       1.91142   0.00003   0.00033   0.00036   0.00068   1.91210
   A133       1.92979   0.00003  -0.00034   0.00054   0.00020   1.92999
   A134       1.90810   0.00000  -0.00003  -0.00004  -0.00007   1.90803
   A135       1.90488   0.00001   0.00030  -0.00031   0.00000   1.90488
   A136       1.90419   0.00008   0.00008   0.00097   0.00105   1.90523
   A137       1.97660   0.00000  -0.00021   0.00026   0.00005   1.97665
   A138       1.87652  -0.00002   0.00001  -0.00020  -0.00019   1.87633
   A139       1.89317  -0.00002  -0.00011  -0.00034  -0.00045   1.89271
   A140       1.90590  -0.00004  -0.00006  -0.00042  -0.00047   1.90543
   A141       1.71196  -0.00009  -0.00051  -0.00511  -0.00605   1.70591
   A142       1.55880   0.00014  -0.00008  -0.00569  -0.00550   1.55329
   A143       1.68056  -0.00032  -0.00132  -0.00387  -0.00651   1.67406
   A144       1.65319  -0.00099  -0.00816  -0.00911  -0.01706   1.63613
   A145       1.71599  -0.00152  -0.00519  -0.02443  -0.02945   1.68654
   A146       1.59144  -0.00220  -0.01642  -0.03498  -0.05166   1.53978
   A147       1.48813   0.00031   0.00099   0.01428   0.01540   1.50353
   A148       1.45371   0.00037   0.00174   0.01027   0.01264   1.46635
   A149       1.50174   0.00212   0.01004   0.04039   0.05035   1.55209
   A150       1.58104  -0.00003   0.00080   0.00086   0.00285   1.58390
   A151       1.45147   0.00176   0.01279   0.02303   0.03600   1.48746
   A152       1.44087   0.00079   0.00809   0.00121   0.00927   1.45014
   A153       3.17236   0.00228  -0.00165   0.15010   0.14776   3.32013
   A154       3.20009   0.00022   0.00049   0.00917   0.00936   3.20944
   A155       3.36515  -0.00108  -0.00867  -0.01422  -0.02311   3.34204
   A156       3.23936  -0.00018  -0.00140  -0.00956  -0.01201   3.22735
   A157       3.39404  -0.00069   0.00465  -0.05012  -0.04317   3.35087
   A158       3.01917   0.00049   0.00156   0.00515   0.00718   3.02634
   A159       3.06694  -0.00064  -0.00497  -0.01469  -0.01987   3.04706
   A160       3.32319  -0.00380  -0.02221  -0.06225  -0.08454   3.23865
    D1        3.11202  -0.00001   0.00121  -0.00183  -0.00071   3.11131
    D2        1.00523  -0.00001  -0.00084   0.00255   0.00185   1.00708
    D3       -1.01877   0.00003   0.00058  -0.00052   0.00001  -1.01876
    D4        1.02143   0.00000   0.00115  -0.00149  -0.00044   1.02100
    D5       -1.08535  -0.00001  -0.00091   0.00289   0.00212  -1.08323
    D6       -3.10936   0.00003   0.00052  -0.00018   0.00028  -3.10908
    D7       -1.08767  -0.00001   0.00118  -0.00204  -0.00095  -1.08862
    D8        3.08873  -0.00002  -0.00087   0.00234   0.00161   3.09034
    D9        1.06472   0.00003   0.00055  -0.00073  -0.00023   1.06449
   D10       -2.13079  -0.00001  -0.00360   0.00842   0.00529  -2.12550
   D11        1.01622   0.00009  -0.00134   0.00524   0.00415   1.02037
   D12       -0.00739  -0.00008  -0.00137   0.00315   0.00190  -0.00549
   D13        3.13963   0.00002   0.00088  -0.00003   0.00075   3.14038
   D14        2.00750  -0.00011  -0.00274   0.00617   0.00378   2.01128
   D15       -1.12867  -0.00002  -0.00048   0.00299   0.00263  -1.12604
   D16       -3.13274  -0.00005   0.00398  -0.01717  -0.01371   3.13674
   D17        0.01924   0.00005   0.00127  -0.00198  -0.00077   0.01847
   D18        0.00415  -0.00013   0.00202  -0.01440  -0.01271  -0.00856
   D19       -3.12706  -0.00004  -0.00069   0.00078   0.00022  -3.12684
   D20        3.13504  -0.00003  -0.00266   0.00941   0.00705  -3.14110
   D21       -0.01891  -0.00008  -0.00213   0.00230   0.00035  -0.01856
   D22       -0.00239   0.00005  -0.00093   0.00697   0.00617   0.00378
   D23        3.12684   0.00000  -0.00040  -0.00014  -0.00052   3.12632
   D24       -0.00442   0.00017  -0.00239   0.01670   0.01466   0.01024
   D25        3.10265   0.00021  -0.00332   0.02373   0.02106   3.12371
   D26        3.12761   0.00008   0.00010   0.00270   0.00269   3.13030
   D27       -0.04851   0.00012  -0.00083   0.00973   0.00909  -0.03942
   D28       -0.00030   0.00006  -0.00055   0.00331   0.00286   0.00256
   D29       -3.13595  -0.00016   0.00008  -0.01195  -0.01199   3.13524
   D30       -3.12949   0.00011  -0.00108   0.01044   0.00956  -3.11993
   D31        0.01804  -0.00011  -0.00046  -0.00483  -0.00529   0.01275
   D32        0.00284  -0.00014   0.00178  -0.01209  -0.01057  -0.00773
   D33       -3.10488  -0.00023   0.00243  -0.01934  -0.01731  -3.12219
   D34        3.13834   0.00009   0.00113   0.00355   0.00469  -3.14015
   D35        0.03062  -0.00001   0.00179  -0.00371  -0.00205   0.02857
   D36        1.94454  -0.00014  -0.01027   0.06969   0.05906   2.00359
   D37       -2.62290  -0.00165  -0.01552   0.04416   0.02854  -2.59437
   D38        0.33709   0.00215   0.00668   0.10641   0.11308   0.45017
   D39       -1.12240   0.00050  -0.00530   0.08438   0.07893  -1.04347
   D40       -1.23795  -0.00008  -0.01118   0.07808   0.06682  -1.17113
   D41        0.47779  -0.00159  -0.01644   0.05255   0.03630   0.51409
   D42       -2.84539   0.00221   0.00577   0.11480   0.12084  -2.72455
   D43        1.97830   0.00056  -0.00622   0.09277   0.08669   2.06499
   D44        1.06456   0.00003   0.00096  -0.00021   0.00080   1.06536
   D45       -3.09797   0.00000  -0.00055   0.00316   0.00262  -3.09535
   D46       -1.04299   0.00004   0.00087   0.00046   0.00125  -1.04173
   D47       -1.03479   0.00000   0.00071  -0.00074   0.00001  -1.03478
   D48        1.08587  -0.00004  -0.00080   0.00262   0.00183   1.08769
   D49        3.14085   0.00001   0.00062  -0.00008   0.00046   3.14131
   D50       -3.12460   0.00002   0.00074  -0.00022   0.00059  -3.12401
   D51       -1.00395  -0.00001  -0.00077   0.00315   0.00241  -1.00154
   D52        1.05104   0.00003   0.00065   0.00044   0.00104   1.05208
   D53       -1.08898   0.00006  -0.00720   0.04581   0.03828  -1.05070
   D54        1.03396  -0.00007  -0.00876   0.04224   0.03336   1.06733
   D55        3.11116  -0.00002  -0.00812   0.04350   0.03504  -3.13699
   D56        3.06637   0.00012  -0.00596   0.04301   0.03689   3.10325
   D57       -1.09388  -0.00001  -0.00752   0.03944   0.03197  -1.06191
   D58        0.98332   0.00004  -0.00687   0.04070   0.03364   1.01696
   D59        1.03033   0.00007  -0.00716   0.04498   0.03773   1.06806
   D60       -3.12991  -0.00006  -0.00872   0.04141   0.03281  -3.09711
   D61       -1.05272  -0.00001  -0.00808   0.04267   0.03448  -1.01823
   D62       -0.87468  -0.00034  -0.00379  -0.00598  -0.01022  -0.88490
   D63        2.23599  -0.00052   0.00258  -0.04886  -0.04642   2.18957
   D64       -3.01934  -0.00010  -0.00183  -0.00296  -0.00523  -3.02456
   D65        0.09134  -0.00029   0.00454  -0.04584  -0.04143   0.04991
   D66        1.21909  -0.00002  -0.00202  -0.00191  -0.00415   1.21494
   D67       -1.95342  -0.00020   0.00435  -0.04479  -0.04034  -1.99377
   D68        3.00269   0.00076   0.01155   0.00137   0.01315   3.01584
   D69       -0.10622   0.00095   0.00484   0.04663   0.05121  -0.05501
   D70       -3.00381   0.00060  -0.01511   0.09733   0.08280  -2.92101
   D71        0.10627   0.00044  -0.00857   0.05371   0.04631   0.15257
   D72        0.00442  -0.00086   0.00570  -0.08583  -0.08075  -0.07633
   D73       -0.09786   0.00005   0.00983  -0.03696  -0.02814  -0.12599
   D74        2.25876  -0.00023   0.00883   0.00090   0.01325   2.27201
   D75       -1.04596   0.00004   0.00095   0.00035   0.00133  -1.04463
   D76        1.07633   0.00000   0.00097  -0.00283  -0.00189   1.07443
   D77        3.09583  -0.00004  -0.00180   0.00183   0.00003   3.09587
   D78       -3.13437   0.00004   0.00095   0.00068   0.00166  -3.13271
   D79       -1.01208   0.00001   0.00097  -0.00251  -0.00157  -1.01365
   D80        1.00743  -0.00003  -0.00180   0.00216   0.00036   1.00779
   D81        1.06294   0.00003   0.00091   0.00046   0.00140   1.06434
   D82       -3.09795   0.00000   0.00093  -0.00272  -0.00183  -3.09978
   D83       -1.07845  -0.00004  -0.00184   0.00194   0.00010  -1.07834
   D84       -0.08799  -0.00010  -0.00054  -0.01293  -0.01356  -0.10155
   D85        3.02958  -0.00018  -0.00202  -0.01941  -0.02158   3.00800
   D86       -2.20833  -0.00013  -0.00037  -0.01101  -0.01136  -2.21969
   D87        0.90925  -0.00021  -0.00185  -0.01749  -0.01938   0.88986
   D88        2.05073   0.00001   0.00258  -0.01370  -0.01115   2.03957
   D89       -1.11489  -0.00007   0.00110  -0.02018  -0.01917  -1.13406
   D90        3.11439  -0.00010  -0.00215  -0.00962  -0.01198   3.10241
   D91        0.01428  -0.00007  -0.00059  -0.00487  -0.00551   0.00877
   D92       -0.00615  -0.00002  -0.00078  -0.00395  -0.00486  -0.01100
   D93       -3.10626   0.00002   0.00078   0.00080   0.00161  -3.10465
   D94       -3.11475   0.00009   0.00175   0.00918   0.01105  -3.10369
   D95       -0.00644   0.00005   0.00071   0.00475   0.00548  -0.00096
   D96        0.00880   0.00005   0.00074   0.00429   0.00514   0.01394
   D97        3.11711   0.00000  -0.00031  -0.00014  -0.00044   3.11667
   D98        0.00126  -0.00002   0.00055   0.00216   0.00281   0.00407
   D99       -2.90744   0.00005   0.00251   0.00134   0.00402  -2.90342
   D100       3.10501  -0.00005  -0.00082  -0.00218  -0.00304   3.10197
   D101       0.19631   0.00002   0.00114  -0.00300  -0.00183   0.19448
   D102      -0.00847  -0.00006  -0.00042  -0.00316  -0.00363  -0.01210
   D103       3.09287  -0.00002  -0.00098  -0.00292  -0.00401   3.08887
   D104      -3.11670  -0.00002   0.00062   0.00131   0.00197  -3.11473
   D105      -0.01536   0.00003   0.00005   0.00155   0.00160  -0.01376
   D106       0.00442   0.00005  -0.00008   0.00064   0.00053   0.00495
   D107       2.91599   0.00019  -0.00007   0.00010  -0.00013   2.91586
   D108      -3.09719   0.00000   0.00044   0.00037   0.00083  -3.09637
   D109      -0.18563   0.00014   0.00045  -0.00017   0.00017  -0.18546
   D110      -0.47299   0.00001   0.00717  -0.07857  -0.07110  -0.54409
   D111      -2.05232   0.00010   0.00807  -0.06851  -0.06059  -2.11291
   D112       1.21166  -0.00064   0.00341  -0.08775  -0.08493   1.12673
   D113       2.79103  -0.00048   0.00560  -0.08372  -0.07828   2.71275
   D114       2.94270   0.00000   0.00782  -0.07785  -0.06962   2.87308
   D115       1.36337   0.00010   0.00873  -0.06779  -0.05911   1.30426
   D116      -1.65584  -0.00064   0.00406  -0.08704  -0.08345  -1.73928
   D117      -0.07647  -0.00049   0.00626  -0.08300  -0.07680  -0.15326
   D118      -1.05616   0.00003   0.00092  -0.00148  -0.00061  -1.05677
   D119       3.09964  -0.00003  -0.00082   0.00280   0.00199   3.10163
   D120       1.07761  -0.00001   0.00099  -0.00118  -0.00015   1.07747
   D121       1.05247   0.00005   0.00100  -0.00129  -0.00034   1.05213
   D122      -1.07491  -0.00002  -0.00074   0.00300   0.00226  -1.07265
   D123      -3.09694   0.00001   0.00107  -0.00098   0.00013  -3.09681
   D124      -3.13797   0.00004   0.00097  -0.00131  -0.00039  -3.13836
   D125       1.01783  -0.00002  -0.00077   0.00297   0.00221   1.02004
   D126      -1.00420   0.00000   0.00104  -0.00101   0.00008  -1.00412
   D127       0.37038   0.00001   0.00053   0.01227   0.01298   0.38335
   D128      -2.76973  -0.00025  -0.00455   0.01131   0.00697  -2.76276
   D129       2.49598   0.00014   0.00283   0.00780   0.01070   2.50668
   D130      -0.64412  -0.00012  -0.00224   0.00684   0.00469  -0.63943
   D131      -1.75588  -0.00003   0.00038   0.00985   0.01026  -1.74562
   D132       1.38720  -0.00029  -0.00469   0.00889   0.00425   1.39145
   D133       3.14148  -0.00044  -0.01012   0.02886   0.01898  -3.12272
   D134       0.01018  -0.00013  -0.00185  -0.00027  -0.00201   0.00817
   D135      -0.00140  -0.00021  -0.00574   0.02970   0.02421   0.02281
   D136      -3.13271   0.00010   0.00253   0.00056   0.00322  -3.12949
   D137       3.13843   0.00032   0.00757  -0.02125  -0.01392   3.12451
   D138       0.00718   0.00016   0.00368  -0.00516  -0.00151   0.00567
   D139      -0.00203   0.00011   0.00366  -0.02198  -0.01850  -0.02053
   D140      -3.13328  -0.00005  -0.00023  -0.00589  -0.00609  -3.13937
   D141       0.00440   0.00023   0.00581  -0.02705  -0.02136  -0.01696
   D142       2.98043   0.00083   0.01416   0.00571   0.02009   3.00052
   D143       3.13665  -0.00005  -0.00170  -0.00059  -0.00234   3.13431
   D144      -0.17051   0.00055   0.00665   0.03216   0.03911  -0.13139
   D145       0.00489   0.00003  -0.00020   0.00602   0.00596   0.01085
   D146      -3.11894  -0.00019  -0.00397   0.01471   0.01104  -3.10790
   D147       3.13615   0.00019   0.00371  -0.01008  -0.00645   3.12970
   D148       0.01232  -0.00003  -0.00007  -0.00139  -0.00137   0.01095
   D149      -0.00565  -0.00015  -0.00338   0.01265   0.00924   0.00359
   D150      -2.98904  -0.00133  -0.01548  -0.01835  -0.03309  -3.02213
   D151       3.11835   0.00007   0.00039   0.00407   0.00427   3.12263
   D152       0.13496  -0.00111  -0.01170  -0.02693  -0.03806   0.09690
   D153      -1.46039  -0.00124  -0.01136  -0.05937  -0.07035  -1.53074
   D154       0.25131  -0.00132  -0.01193  -0.06558  -0.07726   0.17405
   D155       1.72071  -0.00074  -0.00994  -0.04613  -0.05617   1.66454
   D156      -3.11462  -0.00020  -0.00299  -0.04992  -0.05260   3.11596
   D157       1.48997  -0.00028   0.00143  -0.02323  -0.02151   1.46845
   D158      -3.08151  -0.00036   0.00086  -0.02944  -0.02843  -3.10994
   D159      -1.61211   0.00022   0.00285  -0.00999  -0.00734  -1.61945
   D160      -0.16426   0.00076   0.00980  -0.01379  -0.00377  -0.16803
   D161       0.07499  -0.00114  -0.00719  -0.03182  -0.03768   0.03732
   D162      -2.41034  -0.00205  -0.01409  -0.03963  -0.05151  -2.46185
   D163       1.72286  -0.00041  -0.00512  -0.00505  -0.01136   1.71150
   D164       0.00771  -0.00006  -0.00264   0.00424   0.00033   0.00804
   D165      -1.48061  -0.00035  -0.00353  -0.00977  -0.01444  -1.49504
   D166      -2.91929  -0.00120  -0.01193  -0.01148  -0.02435  -2.94364
   D167      -0.60456  -0.00048  -0.01294  -0.00003  -0.01222  -0.61678
   D168      -2.31970  -0.00012  -0.01046   0.00926  -0.00053  -2.32024
   D169       2.47516  -0.00041  -0.01135  -0.00474  -0.01530   2.45986
   D170       1.03648  -0.00126  -0.01975  -0.00646  -0.02522   1.01126
   D171       0.90121   0.00002  -0.00079  -0.00422  -0.00496   0.89626
   D172      -2.25980  -0.00005  -0.00074  -0.00627  -0.00696  -2.26676
   D173       0.07840   0.00000   0.00103  -0.00378  -0.00272   0.07569
   D174      -3.09046  -0.00002   0.00072  -0.00368  -0.00293  -3.09339
   D175      -3.04457   0.00006   0.00099  -0.00185  -0.00083  -3.04540
   D176       0.06975   0.00005   0.00067  -0.00174  -0.00104   0.06871
   D177      -1.15054   0.00001  -0.00022   0.00006  -0.00017  -1.15071
   D178       0.89530   0.00003   0.00001   0.00019   0.00020   0.89549
   D179       3.02185   0.00003  -0.00015   0.00053   0.00038   3.02223
   D180       1.97261  -0.00005  -0.00019  -0.00187  -0.00206   1.97055
   D181      -2.26474  -0.00003   0.00004  -0.00173  -0.00169  -2.26644
   D182      -0.13818  -0.00003  -0.00012  -0.00139  -0.00151  -0.13970
   D183       3.03802   0.00038   0.00492   0.01730   0.02246   3.06048
   D184       1.31066   0.00199   0.01048   0.04497   0.05527   1.36593
   D185      -1.65450  -0.00182  -0.01162  -0.01775  -0.02937  -1.68388
   D186      -0.20541  -0.00002   0.00140   0.00540   0.00679  -0.19863
   D187      -1.44362  -0.00005  -0.00010   0.00012   0.00005  -1.44357
   D188       0.57700   0.00011   0.00007   0.00433   0.00441   0.58142
   D189       2.65574   0.00009   0.00002   0.00402   0.00405   2.65979
   D190       1.72519  -0.00004   0.00021   0.00002   0.00026   1.72544
   D191      -2.53738   0.00012   0.00038   0.00423   0.00462  -2.53276
   D192      -0.45864   0.00010   0.00033   0.00391   0.00426  -0.45438
   D193       0.69908  -0.00004   0.00044   0.00750   0.00796   0.70703
   D194      -2.50902   0.00025   0.00053   0.02998   0.03054  -2.47848
   D195      -1.36831  -0.00001   0.00131   0.00482   0.00614  -1.36217
   D196       1.70678   0.00028   0.00140   0.02731   0.02873   1.73551
   D197       2.85751  -0.00009   0.00034   0.00478   0.00514   2.86264
   D198      -0.35059   0.00020   0.00044   0.02727   0.02772  -0.32287
   D199       1.00489  -0.00019  -0.00100  -0.00622  -0.00719   0.99770
   D200      -2.06557  -0.00050  -0.00118  -0.03023  -0.03137  -2.09694
   D201       0.00183  -0.00006   0.00058  -0.00851  -0.00793  -0.00610
   D202      -2.92258  -0.00031   0.00041  -0.02738  -0.02696  -2.94954
   D203       3.07488   0.00024   0.00079   0.01459   0.01539   3.09026
   D204       0.15047   0.00000   0.00063  -0.00428  -0.00365   0.14682
   D205       2.08811  -0.00028  -0.00095  -0.00348  -0.00482   2.08329
   D206      -2.64206   0.00010   0.00047  -0.00517  -0.00581  -2.64787
   D207       0.41633  -0.00020  -0.00152  -0.00223  -0.00220   0.41414
   D208      -1.18054   0.00017   0.00047   0.00013   0.00051  -1.18003
   D209      -2.44692   0.00014   0.00019   0.01463   0.01482  -2.43210
   D210      -0.35886   0.00020   0.00060   0.01545   0.01605  -0.34281
   D211       1.71960   0.00018   0.00059   0.01497   0.01556   1.73517
   D212       0.90912  -0.00010   0.00006  -0.00402  -0.00396   0.90517
   D213       2.99719  -0.00004   0.00048  -0.00320  -0.00273   2.99446
   D214      -1.20753  -0.00006   0.00047  -0.00368  -0.00322  -1.21075
         Item               Value     Threshold  Converged?
 Maximum Force            0.014954     0.000450     NO 
 RMS     Force            0.001084     0.000300     NO 
 Maximum Displacement     1.057084     0.001800     NO 
 RMS     Displacement     0.153071     0.001200     NO 
 Predicted change in Energy=-5.264080D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.974042   -2.459501   -3.634766
      2          6           0       -3.193710   -1.124362   -3.748253
      3          6           0       -1.969537   -1.057477   -2.877926
      4          6           0       -1.591191   -0.179704   -1.872961
      5          7           0       -0.913905   -1.976479   -2.973502
      6          6           0        0.043100   -1.639770   -2.045771
      7          7           0       -0.339659   -0.556191   -1.355715
      8          6           0       -5.215158   -0.755168   -0.282446
      9          6           0       -5.800392    0.119446    0.848752
     10          6           0       -5.150684    1.523676    0.913213
     11          6           0       -3.649259    1.426501    1.164610
     12          8           0       -3.189416    0.719015    2.121071
     13          8           0       -2.850228    2.048805    0.292525
     14          6           0       -2.360522   -4.059603    2.981936
     15          6           0       -1.012034   -3.741356    3.661267
     16          6           0       -0.193831   -2.703667    2.936373
     17          6           0       -0.343699   -2.038660    1.727882
     18          7           0        0.984519   -2.174455    3.489300
     19          6           0        1.489511   -1.221707    2.637579
     20          7           0        0.705791   -1.119689    1.556433
     21          6           0        4.714082   -3.940313   -1.299787
     22          6           0        5.126620   -2.547147   -1.817914
     23          6           0        4.104914   -1.487300   -1.505916
     24          6           0        3.099702   -1.403120   -0.552467
     25          7           0        4.018569   -0.284216   -2.222165
     26          6           0        2.979904    0.462364   -1.719015
     27          7           0        2.405321   -0.196778   -0.707319
     28          1           0       -4.867717   -2.429464   -4.268936
     29          1           0       -4.292968   -2.639701   -2.602096
     30          1           0       -3.368778   -3.316788   -3.960775
     31          1           0       -3.850488   -0.295131   -3.463880
     32          1           0       -2.916294   -0.954789   -4.799935
     33          1           0       -2.135791    0.667027   -1.484441
     34          1           0       -0.873703   -2.764324   -3.606742
     35          1           0        0.958197   -2.189408   -1.906007
     36          1           0       -4.140480   -0.920984   -0.134904
     37          1           0       -5.358364   -0.275991   -1.261467
     38          1           0       -5.707758   -1.736313   -0.313545
     39          1           0       -6.884320    0.232673    0.706332
     40          1           0       -5.646591   -0.377663    1.814240
     41          1           0       -5.318814    2.077072   -0.017576
     42          1           0       -5.599861    2.098490    1.735386
     43          1           0       -2.987212   -3.162687    2.912217
     44          1           0       -2.905322   -4.811397    3.563601
     45          1           0       -2.213831   -4.458350    1.970067
     46          1           0       -1.207843   -3.386676    4.684669
     47          1           0       -0.425950   -4.668257    3.758960
     48          1           0       -1.135856   -2.124129    1.003767
     49          1           0        1.376257   -2.429037    4.387182
     50          1           0        2.360162   -0.616467    2.823503
     51          1           0        4.590528   -3.939342   -0.209866
     52          1           0        3.770940   -4.270144   -1.752017
     53          1           0        5.484831   -4.679522   -1.544310
     54          1           0        5.280794   -2.596350   -2.906006
     55          1           0        6.096902   -2.269696   -1.379433
     56          1           0        2.824651   -2.109868    0.211308
     57          1           0        4.611424   -0.018113   -2.998105
     58          1           0        2.656611    1.419549   -2.089210
     59          8           0       -0.695307    1.193617    1.040770
     60          1           0       -1.074518    0.748557    1.833863
     61          1           0       -1.603730    1.592052    0.550215
     62          6           0        2.941791    2.532850    1.542636
     63          8           0        2.277871    1.460098    1.656364
     64          7           0        2.355994    3.712529    1.172473
     65          6           0        0.912196    3.849044    0.970356
     66          6           0        0.445880    3.388323   -0.417832
     67          8           0        0.941393    2.338390   -0.950517
     68          7           0       -0.532719    4.116532   -0.995355
     69          1           0        0.389857    3.186107    1.672074
     70          1           0        0.620587    4.885801    1.169309
     71          1           0        2.940328    4.531391    1.055578
     72          1           0       -0.903763    4.912086   -0.485767
     73          6           0       -1.265721    3.699184   -2.206290
     74          1           0       -1.414480    4.562413   -2.863155
     75          1           0       -0.676522    2.941431   -2.726440
     76          1           0       -2.229342    3.269435   -1.910837
     77          6           0        4.430451    2.573570    1.839852
     78          1           0        4.589230    2.382418    2.907808
     79          1           0        4.929807    1.773340    1.284290
     80          1           0        4.895811    3.531802    1.586489
     81         27           0        0.788566    0.392747    0.169080
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1004957      0.0751652      0.0685627
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5190.9607901256 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34343 LenP2D=  125668.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.38D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977    0.002516    0.002514   -0.005695 Ang=   0.77 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7551 S= 0.5026
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.43823296     A.U. after   69 cycles
            NFock= 69  Conv=0.20D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7617 S= 0.5058
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7617,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34343 LenP2D=  125668.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000075465   -0.000519245    0.000148056
      3        6          -0.000432220   -0.000468245    0.000834678
      4        6           0.000005893    0.000157453   -0.001152565
      5        7          -0.000289758   -0.000607357   -0.000668058
      6        6          -0.000308671    0.000661605   -0.001206348
      7        7          -0.000610622   -0.001780177    0.001856570
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000980244    0.000237686    0.000080744
     10        6          -0.000277791   -0.001863526   -0.000900979
     11        6           0.001063563    0.002024945    0.004008616
     12        8          -0.000058032    0.000011061   -0.002406496
     13        8           0.001685278    0.003047272    0.003667557
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000096676   -0.000043082    0.000186246
     16        6           0.000207513    0.000162331    0.000377642
     17        6          -0.000870630    0.000003546   -0.000243024
     18        7           0.000223391   -0.000883155    0.000224364
     19        6           0.000727022    0.000702001   -0.000270687
     20        7           0.000118951    0.000644654   -0.000462217
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000295693   -0.000158244   -0.000570204
     23        6           0.000481464   -0.001110294   -0.001321908
     24        6           0.000233144    0.001273616    0.000651905
     25        7          -0.001066456   -0.000162399    0.000479834
     26        6           0.001338507   -0.000373687    0.000962388
     27        7           0.003231128    0.002913667    0.002676412
     28        1          -0.000016615    0.000113793   -0.000035092
     29        1           0.000048800   -0.000106373    0.000100284
     30        1          -0.000020976   -0.000000660   -0.000009824
     31        1          -0.000200221    0.000026350    0.000026345
     32        1          -0.000124866    0.000033883   -0.000084604
     33        1          -0.000285914    0.000669451   -0.000840293
     34        1          -0.000036713   -0.000043424   -0.000059260
     35        1           0.000111261    0.000078594   -0.000104810
     36        1          -0.000169075   -0.000153707   -0.000181874
     37        1           0.000028065   -0.000144315    0.000229035
     38        1          -0.000234022    0.000058244   -0.000182905
     39        1           0.000042854   -0.000192218    0.000073623
     40        1           0.000047369    0.000298698   -0.000080898
     41        1           0.000147019   -0.000106639   -0.000099595
     42        1          -0.000636896    0.000436245   -0.000042944
     43        1           0.000106144   -0.000042966    0.000073853
     44        1          -0.000044540    0.000082882    0.000067598
     45        1           0.000009406    0.000034897   -0.000030759
     46        1           0.000147481    0.000119886    0.000038845
     47        1          -0.000100340    0.000076322   -0.000047944
     48        1          -0.000023119    0.000097202   -0.000237269
     49        1          -0.000038403   -0.000110225   -0.000030368
     50        1           0.000048119   -0.000350597   -0.000393178
     51        1          -0.000008515    0.000007027    0.000014301
     52        1           0.000025061   -0.000055838    0.000039801
     53        1           0.000006969    0.000102302   -0.000049336
     54        1           0.000037752   -0.000105152   -0.000073973
     55        1           0.000029170    0.000263192    0.000114707
     56        1          -0.000082008    0.000312631    0.000760093
     57        1          -0.000164154   -0.000065275    0.000077971
     58        1          -0.000128874   -0.000398648    0.000353479
     59        8          -0.002419119    0.002466911    0.001078340
     60        1          -0.000611885   -0.000431352    0.000461367
     61        1          -0.002517871   -0.007202764   -0.004061253
     62        6          -0.000397043    0.000292180   -0.000203934
     63        8           0.000694240   -0.000312639   -0.000062920
     64        7           0.000002462   -0.000075299    0.000333495
     65        6          -0.000853899    0.000753963   -0.000338655
     66        6           0.001210344   -0.000962588    0.000346799
     67        8          -0.002451428    0.002166021   -0.000436551
     68        7           0.000170585   -0.000117424    0.000691613
     69        1          -0.000074319   -0.000047910   -0.000288070
     70        1          -0.000195465    0.000129518   -0.000035053
     71        1           0.000013660   -0.000011889   -0.000036333
     72        1          -0.000217473    0.000428915   -0.000161928
     73        6           0.000875341    0.000282467   -0.001387466
     74        1          -0.000363969    0.000262475   -0.000041595
     75        1           0.000018448   -0.000043533    0.000058046
     76        1          -0.000628541   -0.000376892    0.000034263
     77        6           0.000013161   -0.000156486   -0.000101368
     78        1          -0.000042968    0.000002570   -0.000018839
     79        1           0.000044607    0.000007542    0.000035103
     80        1          -0.000013933    0.000036856    0.000048743
     81       27           0.003000077   -0.002035120   -0.002287443
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007202764 RMS     0.000997381

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006024877 RMS     0.000780677
 Search for a local minimum.
 Step number   4 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4
 DE= -2.53D-03 DEPred=-5.26D-03 R= 4.80D-01
 Trust test= 4.80D-01 RLast= 5.37D-01 DXMaxT set to 5.05D-01
 ITU=  0  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00262
     Eigenvalues ---    0.00337   0.00416   0.00478   0.00527   0.00538
     Eigenvalues ---    0.00685   0.00687   0.00725   0.00771   0.00830
     Eigenvalues ---    0.01085   0.01103   0.01220   0.01264   0.01296
     Eigenvalues ---    0.01367   0.01369   0.01379   0.01402   0.01428
     Eigenvalues ---    0.01565   0.01571   0.01636   0.01758   0.01816
     Eigenvalues ---    0.01830   0.01835   0.01909   0.01927   0.01940
     Eigenvalues ---    0.02077   0.02110   0.02123   0.02238   0.02271
     Eigenvalues ---    0.02272   0.02274   0.02360   0.02544   0.02834
     Eigenvalues ---    0.03004   0.03154   0.03407   0.03554   0.03680
     Eigenvalues ---    0.03917   0.03986   0.04093   0.04349   0.04749
     Eigenvalues ---    0.05115   0.05154   0.05346   0.05353   0.05370
     Eigenvalues ---    0.05391   0.05399   0.05434   0.05439   0.05464
     Eigenvalues ---    0.05513   0.05522   0.05546   0.05580   0.05759
     Eigenvalues ---    0.06441   0.06795   0.06896   0.06986   0.07152
     Eigenvalues ---    0.07379   0.07465   0.07482   0.07642   0.08236
     Eigenvalues ---    0.08520   0.09021   0.09134   0.09356   0.09384
     Eigenvalues ---    0.09562   0.09605   0.09922   0.10048   0.10450
     Eigenvalues ---    0.11207   0.11686   0.12072   0.12292   0.12849
     Eigenvalues ---    0.12980   0.13015   0.13038   0.13450   0.14032
     Eigenvalues ---    0.15646   0.15816   0.15972   0.15978   0.15987
     Eigenvalues ---    0.15991   0.15994   0.15995   0.15995   0.15996
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16007   0.16022
     Eigenvalues ---    0.16225   0.17019   0.17806   0.20167   0.21158
     Eigenvalues ---    0.21456   0.21636   0.21843   0.22050   0.22185
     Eigenvalues ---    0.22471   0.22744   0.22824   0.22957   0.23437
     Eigenvalues ---    0.23484   0.24108   0.24342   0.24644   0.24853
     Eigenvalues ---    0.24891   0.24990   0.25017   0.25098   0.27200
     Eigenvalues ---    0.27682   0.27963   0.27990   0.28105   0.28196
     Eigenvalues ---    0.29428   0.30556   0.31414   0.31517   0.31676
     Eigenvalues ---    0.32564   0.33593   0.33625   0.33640   0.33682
     Eigenvalues ---    0.33692   0.33747   0.33758   0.33759   0.33803
     Eigenvalues ---    0.33857   0.33948   0.33972   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34089   0.34093
     Eigenvalues ---    0.34100   0.34123   0.34164   0.34173   0.34173
     Eigenvalues ---    0.34213   0.34225   0.34258   0.34259   0.34283
     Eigenvalues ---    0.34600   0.34924   0.35048   0.35906   0.36289
     Eigenvalues ---    0.36304   0.36314   0.36318   0.36366   0.39056
     Eigenvalues ---    0.39483   0.39736   0.42374   0.42511   0.42699
     Eigenvalues ---    0.45050   0.45160   0.45229   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45623   0.45699   0.48683   0.48727
     Eigenvalues ---    0.48800   0.48997   0.49204   0.54772   0.54975
     Eigenvalues ---    0.55114   0.55592   0.55766   0.71160   0.71371
     Eigenvalues ---    0.744791000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-2.61032826D-03 EMin= 2.29991807D-03
 Quartic linear search produced a step of -0.29183.
 Iteration  1 RMS(Cart)=  0.07134885 RMS(Int)=  0.00185394
 Iteration  2 RMS(Cart)=  0.00352585 RMS(Int)=  0.00020408
 Iteration  3 RMS(Cart)=  0.00001873 RMS(Int)=  0.00020401
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00020401
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69439  -0.00034   0.00001   0.00000   0.00000  -7.69439
    Y1        4.79990  -0.00077  -0.00001   0.00000   0.00000   4.79990
    Z1        6.72647  -0.00090  -0.00001   0.00000   0.00000   6.72647
    X8       -9.88377   0.00028  -0.00001   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00056   0.00001   0.00000   0.00000   1.69833
    Z8        0.27725   0.00074   0.00001   0.00000   0.00000   0.27725
   X14       -4.28474   0.00020   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00834   0.00020   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63736  -0.00006   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522   0.00014   0.00000   0.00000   0.00000   8.85522
   Y21        7.56513  -0.00013   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00018   0.00000   0.00000   0.00000   2.81228
    R1        2.93023   0.00043   0.00053   0.00082   0.00142   2.93165
    R2        2.07158  -0.00001   0.00005  -0.00012  -0.00010   2.07148
    R3        2.07060  -0.00013  -0.00006  -0.00015  -0.00021   2.07039
    R4        2.07661  -0.00002   0.00001  -0.00007  -0.00008   2.07653
    R5        2.84122   0.00064   0.00075   0.00007   0.00083   2.84206
    R6        2.06996   0.00009  -0.00004   0.00024   0.00021   2.07017
    R7        2.08020  -0.00012  -0.00012  -0.00005  -0.00017   2.08003
    R8        2.62093   0.00113   0.00034   0.00160   0.00198   2.62291
    R9        2.65105  -0.00026   0.00075  -0.00170  -0.00094   2.65011
   R10        2.65614   0.00055   0.00046   0.00044   0.00090   2.65704
   R11        2.03923  -0.00005   0.00056  -0.00091  -0.00036   2.03888
   R12        2.59789  -0.00028  -0.00037  -0.00031  -0.00069   2.59720
   R13        1.91162  -0.00007  -0.00001  -0.00009  -0.00010   1.91152
   R14        2.53310  -0.00083  -0.00016  -0.00076  -0.00093   2.53216
   R15        2.03445   0.00015   0.00031  -0.00018   0.00013   2.03459
   R16        4.00799   0.00037   0.01872  -0.03072  -0.01197   3.99602
   R17        2.91965  -0.00134  -0.00069  -0.00212  -0.00282   2.91683
   R18        2.07371  -0.00017   0.00003  -0.00040  -0.00046   2.07325
   R19        2.07749   0.00026   0.00001   0.00054   0.00061   2.07811
   R20        2.07549   0.00015   0.00000   0.00034   0.00037   2.07587
   R21        2.92642  -0.00062  -0.00067  -0.00158  -0.00227   2.92415
   R22        2.07698  -0.00002   0.00007  -0.00013  -0.00006   2.07692
   R23        2.07262   0.00022   0.00008   0.00034   0.00041   2.07304
   R24        2.88264   0.00021   0.00024  -0.00039  -0.00023   2.88241
   R25        2.07085  -0.00005   0.00007  -0.00018  -0.00012   2.07074
   R26        2.07710   0.00006   0.00006   0.00006   0.00012   2.07722
   R27        2.41028   0.00178   0.00042   0.00216   0.00197   2.41225
   R28        2.52563  -0.00028  -0.00026   0.00018  -0.00016   2.52547
   R29        4.03365   0.00014   0.00139   0.00985   0.01080   4.04445
   R30        2.55553  -0.00275   0.00616  -0.02746  -0.02075   2.53478
   R31        2.91606   0.00016   0.00023  -0.00010   0.00022   2.91628
   R32        2.07187  -0.00002  -0.00003   0.00001  -0.00005   2.07181
   R33        2.07038   0.00004   0.00003   0.00003   0.00010   2.07048
   R34        2.07388  -0.00002  -0.00006   0.00006  -0.00005   2.07383
   R35        2.84824  -0.00006   0.00041  -0.00053  -0.00016   2.84808
   R36        2.07998  -0.00010  -0.00013   0.00000  -0.00013   2.07985
   R37        2.08057   0.00001  -0.00008   0.00015   0.00007   2.08064
   R38        2.62199  -0.00070   0.00016  -0.00108  -0.00104   2.62094
   R39        2.65525   0.00057   0.00045   0.00008   0.00057   2.65582
   R40        2.65594   0.00014   0.00019   0.00025   0.00037   2.65631
   R41        2.03456  -0.00013   0.00008  -0.00035  -0.00028   2.03429
   R42        2.59669  -0.00038  -0.00045   0.00002  -0.00036   2.59633
   R43        1.91270  -0.00002  -0.00001  -0.00002  -0.00002   1.91268
   R44        2.53075   0.00066  -0.00010   0.00106   0.00097   2.53172
   R45        2.03435   0.00030   0.00036   0.00003   0.00039   2.03474
   R46        3.88157   0.00067   0.02639  -0.03921  -0.01288   3.86869
   R47        2.91505   0.00025   0.00034  -0.00004   0.00031   2.91537
   R48        2.07284  -0.00001  -0.00006   0.00006  -0.00003   2.07282
   R49        2.07252  -0.00002  -0.00005   0.00003  -0.00003   2.07249
   R50        2.07033   0.00006   0.00003   0.00010   0.00017   2.07050
   R51        2.84371   0.00013   0.00049  -0.00148  -0.00103   2.84268
   R52        2.07881  -0.00007  -0.00007  -0.00003  -0.00011   2.07871
   R53        2.07929  -0.00008  -0.00015   0.00007  -0.00008   2.07921
   R54        2.62298  -0.00094   0.00019  -0.00257  -0.00244   2.62054
   R55        2.65093   0.00049   0.00093  -0.00065   0.00029   2.65122
   R56        2.64656   0.00058   0.00045  -0.00050  -0.00010   2.64646
   R57        2.03398  -0.00031   0.00035  -0.00111  -0.00076   2.03322
   R58        2.59751  -0.00055   0.00007  -0.00056  -0.00046   2.59705
   R59        1.91262  -0.00001   0.00003  -0.00006  -0.00004   1.91258
   R60        2.52697   0.00161  -0.00063   0.00321   0.00258   2.52955
   R61        2.03334   0.00051   0.00076  -0.00021   0.00055   2.03389
   R62        3.64943   0.00602   0.06012  -0.06239  -0.00232   3.64711
   R63        1.86200  -0.00030   0.00013  -0.00157  -0.00120   1.86081
   R64        2.09122   0.00120  -0.00316   0.00512   0.00256   2.09378
   R65        3.58705   0.00293   0.03257  -0.03776  -0.00522   3.58184
   R66        2.39371  -0.00054   0.00031  -0.00096  -0.00065   2.39306
   R67        2.58542   0.00007  -0.00051   0.00036  -0.00016   2.58526
   R68        2.86971   0.00001  -0.00018   0.00029   0.00011   2.86982
   R69        4.45963   0.00022   0.00201  -0.00277  -0.00076   4.45887
   R70        2.76704   0.00020  -0.00008  -0.00026  -0.00033   2.76670
   R71        1.91381   0.00001   0.00005  -0.00006  -0.00001   1.91380
   R72        2.90107  -0.00008   0.00004  -0.00012  -0.00009   2.90099
   R73        2.07417   0.00019  -0.00002   0.00039   0.00038   2.07454
   R74        2.06965  -0.00006   0.00002  -0.00014  -0.00013   2.06952
   R75        2.41386   0.00020  -0.00040   0.00121   0.00080   2.41466
   R76        2.55041  -0.00045   0.00001  -0.00058  -0.00056   2.54985
   R77        4.25183  -0.00280   0.01172  -0.04545  -0.03372   4.21812
   R78        1.91810  -0.00017  -0.00002  -0.00023  -0.00024   1.91786
   R79        2.78876  -0.00100   0.00015  -0.00216  -0.00201   2.78675
   R80        2.06903  -0.00018  -0.00002  -0.00032  -0.00034   2.06869
   R81        2.06309   0.00001   0.00005  -0.00007  -0.00002   2.06308
   R82        2.07056   0.00039   0.00028   0.00034   0.00062   2.07118
   R83        2.07206   0.00001   0.00000   0.00002   0.00002   2.07208
   R84        2.06869   0.00004  -0.00002   0.00011   0.00009   2.06878
   R85        2.06919  -0.00003  -0.00004   0.00001  -0.00003   2.06916
    A1        1.92231   0.00019   0.00047   0.00021   0.00066   1.92298
    A2        1.93592  -0.00016  -0.00015  -0.00059  -0.00077   1.93515
    A3        1.95286   0.00002   0.00003   0.00005   0.00006   1.95292
    A4        1.88855  -0.00002  -0.00010   0.00005  -0.00004   1.88851
    A5        1.87420  -0.00008  -0.00021   0.00024   0.00007   1.87427
    A6        1.88769   0.00005  -0.00005   0.00007   0.00003   1.88772
    A7        1.98852  -0.00014   0.00099  -0.00318  -0.00219   1.98633
    A8        1.90826   0.00042   0.00035   0.00415   0.00450   1.91276
    A9        1.90645  -0.00052  -0.00072  -0.00399  -0.00473   1.90172
   A10        1.87993   0.00016  -0.00013   0.00431   0.00417   1.88410
   A11        1.91877   0.00012  -0.00028  -0.00141  -0.00171   1.91706
   A12        1.85721  -0.00002  -0.00028   0.00054   0.00028   1.85749
   A13        2.30461   0.00212   0.00021   0.00610   0.00636   2.31097
   A14        2.14611  -0.00141   0.00002  -0.00505  -0.00505   2.14106
   A15        1.83246  -0.00071  -0.00023  -0.00102  -0.00132   1.83114
   A16        1.91774  -0.00023  -0.00075   0.00057  -0.00029   1.91745
   A17        2.23929   0.00033   0.00098  -0.00021   0.00082   2.24012
   A18        2.12592  -0.00008  -0.00017  -0.00034  -0.00045   2.12547
   A19        1.89379   0.00083   0.00076   0.00098   0.00170   1.89549
   A20        2.19290  -0.00044  -0.00049  -0.00044  -0.00091   2.19198
   A21        2.19633  -0.00039  -0.00024  -0.00068  -0.00091   2.19542
   A22        1.92476  -0.00018  -0.00092   0.00054  -0.00047   1.92429
   A23        2.15829   0.00016   0.00126  -0.00123   0.00004   2.15833
   A24        2.20010   0.00003  -0.00033   0.00077   0.00045   2.20055
   A25        1.85598   0.00030   0.00115  -0.00080   0.00018   1.85616
   A26        2.23747   0.00071  -0.00387   0.01005   0.00628   2.24375
   A27        2.18937  -0.00101   0.00266  -0.00874  -0.00615   2.18322
   A28        1.93698  -0.00030  -0.00033  -0.00088  -0.00116   1.93583
   A29        1.93471   0.00014   0.00000   0.00078   0.00075   1.93546
   A30        1.93536  -0.00032  -0.00034  -0.00087  -0.00122   1.93414
   A31        1.88932   0.00009  -0.00001   0.00047   0.00048   1.88980
   A32        1.88395   0.00028   0.00040   0.00023   0.00067   1.88462
   A33        1.88150   0.00014   0.00032   0.00031   0.00057   1.88207
   A34        1.96587   0.00021  -0.00013  -0.00259  -0.00277   1.96310
   A35        1.91453   0.00000  -0.00009  -0.00009  -0.00010   1.91443
   A36        1.91221  -0.00020   0.00015   0.00049   0.00060   1.91281
   A37        1.90259  -0.00027  -0.00030  -0.00105  -0.00134   1.90125
   A38        1.89180   0.00017   0.00009   0.00264   0.00275   1.89455
   A39        1.87450   0.00008   0.00030   0.00076   0.00105   1.87555
   A40        1.94125  -0.00020  -0.00028  -0.00200  -0.00252   1.93874
   A41        1.93713   0.00046   0.00087  -0.00121  -0.00024   1.93688
   A42        1.91123  -0.00075  -0.00134   0.00026  -0.00105   1.91018
   A43        1.89986  -0.00013   0.00081  -0.00177  -0.00093   1.89894
   A44        1.88838   0.00059   0.00007   0.00403   0.00421   1.89259
   A45        1.88447   0.00003  -0.00014   0.00091   0.00073   1.88520
   A46        2.11038  -0.00078  -0.00132   0.00087   0.00005   2.11043
   A47        2.03896   0.00044   0.00026  -0.00106  -0.00014   2.03882
   A48        2.13181   0.00044   0.00153   0.00227   0.00190   2.13371
   A49        1.82207  -0.00041  -0.00032   0.00429   0.00086   1.82293
   A50        1.84363  -0.00103  -0.00084  -0.00913  -0.01103   1.83260
   A51        1.93776  -0.00010   0.00007  -0.00050  -0.00044   1.93732
   A52        1.92020   0.00014   0.00063  -0.00019   0.00039   1.92059
   A53        1.94339  -0.00004  -0.00036   0.00015  -0.00021   1.94318
   A54        1.88692   0.00005  -0.00029   0.00109   0.00080   1.88771
   A55        1.89126   0.00003   0.00014  -0.00045  -0.00026   1.89100
   A56        1.88247  -0.00007  -0.00021  -0.00005  -0.00025   1.88222
   A57        1.98739  -0.00062  -0.00025  -0.00039  -0.00078   1.98661
   A58        1.89687   0.00022   0.00021   0.00110   0.00136   1.89823
   A59        1.90776   0.00012  -0.00047  -0.00022  -0.00065   1.90710
   A60        1.89853   0.00014   0.00075  -0.00073   0.00005   1.89859
   A61        1.91061   0.00030   0.00012   0.00053   0.00068   1.91130
   A62        1.85822  -0.00014  -0.00035  -0.00028  -0.00065   1.85757
   A63        2.33262  -0.00105  -0.00135   0.00019  -0.00134   2.33128
   A64        2.12386   0.00088   0.00149  -0.00067   0.00101   2.12487
   A65        1.82638   0.00016  -0.00009   0.00036   0.00025   1.82663
   A66        1.91663  -0.00011  -0.00045   0.00029  -0.00014   1.91649
   A67        2.24878  -0.00016   0.00001  -0.00052  -0.00054   2.24824
   A68        2.11680   0.00027   0.00051   0.00056   0.00104   2.11784
   A69        1.90226   0.00012   0.00037   0.00003   0.00037   1.90263
   A70        2.18821  -0.00003  -0.00003   0.00000  -0.00002   2.18819
   A71        2.19200  -0.00010  -0.00028   0.00007  -0.00020   2.19180
   A72        1.91574  -0.00040  -0.00040  -0.00027  -0.00073   1.91501
   A73        2.18951   0.00001  -0.00018  -0.00007  -0.00023   2.18928
   A74        2.17717   0.00037   0.00059   0.00018   0.00080   2.17796
   A75        1.86366   0.00022   0.00060  -0.00028   0.00033   1.86400
   A76        2.20674  -0.00063  -0.00072   0.00173   0.00073   2.20747
   A77        2.18680   0.00039   0.00018  -0.00053  -0.00008   2.18672
   A78        1.94236   0.00001  -0.00009   0.00018   0.00011   1.94246
   A79        1.94238  -0.00012  -0.00054   0.00025  -0.00028   1.94210
   A80        1.92438   0.00015   0.00024   0.00035   0.00056   1.92494
   A81        1.88927   0.00004   0.00027  -0.00042  -0.00012   1.88915
   A82        1.87718  -0.00006  -0.00003  -0.00010  -0.00013   1.87705
   A83        1.88603  -0.00001   0.00016  -0.00029  -0.00015   1.88589
   A84        1.96586  -0.00046   0.00008  -0.00464  -0.00467   1.96119
   A85        1.90637   0.00020   0.00025   0.00047   0.00075   1.90713
   A86        1.90679  -0.00003  -0.00084   0.00209   0.00128   1.90808
   A87        1.90894   0.00006   0.00042  -0.00035   0.00010   1.90903
   A88        1.91612   0.00035   0.00032   0.00236   0.00271   1.91883
   A89        1.85653  -0.00011  -0.00024   0.00034   0.00008   1.85661
   A90        2.31425  -0.00126  -0.00163  -0.00297  -0.00469   2.30956
   A91        2.14118   0.00083   0.00147   0.00200   0.00355   2.14473
   A92        1.82775   0.00044   0.00016   0.00100   0.00112   1.82888
   A93        1.91278   0.00006  -0.00084   0.00123   0.00039   1.91317
   A94        2.25581  -0.00042  -0.00030  -0.00117  -0.00146   2.25435
   A95        2.11455   0.00036   0.00114  -0.00003   0.00112   2.11567
   A96        1.90226   0.00003   0.00012  -0.00039  -0.00031   1.90195
   A97        2.19059   0.00012   0.00000   0.00084   0.00085   2.19145
   A98        2.19008  -0.00015  -0.00007  -0.00032  -0.00038   2.18970
   A99        1.91124  -0.00016  -0.00052   0.00010  -0.00045   1.91079
   A100       2.19478  -0.00007  -0.00030   0.00017  -0.00012   2.19466
   A101       2.17692   0.00024   0.00085  -0.00023   0.00063   2.17755
   A102       1.87046  -0.00034   0.00115  -0.00161  -0.00047   1.86999
   A103       2.24958   0.00032  -0.00595   0.00804   0.00194   2.25152
   A104       2.15627   0.00006   0.00314  -0.00210   0.00114   2.15741
   A105       1.77573  -0.00027  -0.00091  -0.00505  -0.00621   1.76952
   A106       2.07135   0.00295   0.00807   0.01639   0.02447   2.09582
   A107       2.20193  -0.00203  -0.00740   0.00802   0.00038   2.20230
   A108       2.08964  -0.00057   0.00031  -0.01125  -0.01194   2.07770
   A109       2.12952  -0.00116   0.00011  -0.00334  -0.00323   2.12629
   A110       2.11641   0.00074  -0.00044   0.00269   0.00225   2.11866
   A111       2.03707   0.00041   0.00034   0.00061   0.00095   2.03802
   A112       2.28792  -0.00007   0.00189  -0.00505  -0.00321   2.28471
   A113       2.14114  -0.00080   0.00023  -0.00358  -0.00335   2.13779
   A114       2.07300   0.00037  -0.00017   0.00182   0.00166   2.07466
   A115       2.06872   0.00041  -0.00006   0.00176   0.00170   2.07042
   A116       1.97833   0.00017   0.00012  -0.00094  -0.00079   1.97755
   A117       1.90147  -0.00030   0.00011  -0.00047  -0.00037   1.90111
   A118       1.90257   0.00029   0.00010   0.00094   0.00102   1.90359
   A119       1.82584   0.00046  -0.00114   0.00352   0.00236   1.82820
   A120       1.94709  -0.00051   0.00077  -0.00199  -0.00122   1.94588
   A121       1.90594  -0.00013  -0.00001  -0.00101  -0.00102   1.90492
   A122       2.10126   0.00065  -0.00027   0.00195   0.00163   2.10290
   A123       2.03226  -0.00107  -0.00014  -0.00304  -0.00325   2.02902
   A124       2.14877   0.00040   0.00007   0.00041   0.00042   2.14919
   A125       2.06794  -0.00197   0.00008  -0.00840  -0.00833   2.05961
   A126       2.06364  -0.00006  -0.00008  -0.00131  -0.00141   2.06222
   A127       2.16360   0.00013  -0.00077   0.00082   0.00003   2.16363
   A128       2.03986  -0.00016  -0.00011  -0.00142  -0.00155   2.03830
   A129       1.91431   0.00032   0.00003   0.00086   0.00089   1.91520
   A130       1.89565   0.00008  -0.00022   0.00129   0.00107   1.89672
   A131       1.90338   0.00008   0.00043  -0.00047  -0.00004   1.90334
   A132       1.91210  -0.00009  -0.00020   0.00037   0.00017   1.91227
   A133       1.92999  -0.00053  -0.00006  -0.00338  -0.00344   1.92655
   A134       1.90803   0.00016   0.00002   0.00141   0.00143   1.90946
   A135       1.90488  -0.00006   0.00000  -0.00018  -0.00018   1.90470
   A136       1.90523   0.00004  -0.00031   0.00064   0.00034   1.90557
   A137       1.97665  -0.00002  -0.00001  -0.00011  -0.00013   1.97652
   A138       1.87633   0.00002   0.00006   0.00007   0.00013   1.87646
   A139       1.89271   0.00005   0.00013   0.00002   0.00015   1.89287
   A140       1.90543  -0.00003   0.00014  -0.00044  -0.00030   1.90512
   A141       1.70591   0.00050   0.00176  -0.00320  -0.00146   1.70445
   A142       1.55329   0.00035   0.00161  -0.00307  -0.00150   1.55179
   A143       1.67406  -0.00162   0.00190  -0.01499  -0.01304   1.66102
   A144       1.63613  -0.00102   0.00498  -0.01316  -0.00825   1.62788
   A145       1.68654   0.00004   0.00860  -0.00850   0.00013   1.68666
   A146       1.53978   0.00227   0.01508  -0.00852   0.00648   1.54627
   A147       1.50353  -0.00014  -0.00449   0.00835   0.00387   1.50740
   A148       1.46635   0.00052  -0.00369   0.01212   0.00832   1.47467
   A149       1.55209   0.00139  -0.01469   0.03275   0.01807   1.57016
   A150       1.58390   0.00058  -0.00083   0.00655   0.00560   1.58949
   A151       1.48746  -0.00344  -0.01051  -0.01067  -0.02121   1.46625
   A152       1.45014   0.00074  -0.00270   0.00973   0.00704   1.45718
   A153       3.32013  -0.00527  -0.04312  -0.12704  -0.17026   3.14986
   A154       3.20944   0.00036  -0.00273   0.00515   0.00241   3.21185
   A155       3.34204  -0.00053   0.00674  -0.01635  -0.00971   3.33233
   A156       3.22735  -0.00128   0.00350  -0.01805  -0.01454   3.21281
   A157       3.35087  -0.00076   0.01260   0.00496   0.01794   3.36881
   A158       3.02634   0.00092  -0.00209   0.00933   0.00720   3.03354
   A159       3.04706  -0.00152   0.00580  -0.02389  -0.01810   3.02896
   A160       3.23865   0.00222   0.02467  -0.01996   0.00462   3.24327
    D1        3.11131   0.00024   0.00021   0.00563   0.00582   3.11714
    D2        1.00708  -0.00017  -0.00054  -0.00076  -0.00132   1.00577
    D3       -1.01876  -0.00010   0.00000  -0.00150  -0.00150  -1.02027
    D4        1.02100   0.00025   0.00013   0.00581   0.00593   1.02693
    D5       -1.08323  -0.00017  -0.00062  -0.00058  -0.00121  -1.08444
    D6       -3.10908  -0.00009  -0.00008  -0.00132  -0.00139  -3.11047
    D7       -1.08862   0.00028   0.00028   0.00610   0.00639  -1.08223
    D8        3.09034  -0.00013  -0.00047  -0.00029  -0.00076   3.08958
    D9        1.06449  -0.00005   0.00007  -0.00103  -0.00094   1.06355
   D10       -2.12550  -0.00089  -0.00154  -0.03752  -0.03907  -2.16457
   D11        1.02037  -0.00100  -0.00121  -0.04801  -0.04924   0.97112
   D12       -0.00549  -0.00033  -0.00055  -0.03122  -0.03177  -0.03726
   D13        3.14038  -0.00044  -0.00022  -0.04171  -0.04194   3.09844
   D14        2.01128  -0.00021  -0.00110  -0.02893  -0.03003   1.98125
   D15       -1.12604  -0.00031  -0.00077  -0.03942  -0.04020  -1.16624
   D16        3.13674   0.00079   0.00400   0.00752   0.01148  -3.13497
   D17        0.01847   0.00024   0.00023   0.00624   0.00646   0.02493
   D18       -0.00856   0.00088   0.00371   0.01662   0.02033   0.01177
   D19       -3.12684   0.00033  -0.00006   0.01534   0.01531  -3.11153
   D20       -3.14110  -0.00016  -0.00206   0.00686   0.00477  -3.13633
   D21       -0.01856  -0.00014  -0.00010  -0.00107  -0.00120  -0.01976
   D22        0.00378  -0.00025  -0.00180  -0.00123  -0.00302   0.00076
   D23        3.12632  -0.00023   0.00015  -0.00915  -0.00899   3.11733
   D24        0.01024  -0.00119  -0.00428  -0.02608  -0.03036  -0.02011
   D25        3.12371  -0.00110  -0.00615  -0.00680  -0.01287   3.11083
   D26        3.13030  -0.00068  -0.00078  -0.02489  -0.02570   3.10460
   D27       -0.03942  -0.00059  -0.00265  -0.00561  -0.00822  -0.04764
   D28        0.00256  -0.00050  -0.00083  -0.01539  -0.01623  -0.01367
   D29        3.13524   0.00020   0.00350  -0.00522  -0.00173   3.13352
   D30       -3.11993  -0.00052  -0.00279  -0.00744  -0.01024  -3.13018
   D31        0.01275   0.00018   0.00154   0.00272   0.00426   0.01701
   D32       -0.00773   0.00103   0.00309   0.02513   0.02821   0.02048
   D33       -3.12219   0.00090   0.00505   0.00615   0.01125  -3.11094
   D34       -3.14015   0.00030  -0.00137   0.01468   0.01328  -3.12687
   D35        0.02857   0.00018   0.00060  -0.00431  -0.00368   0.02489
   D36        2.00359  -0.00031  -0.01723  -0.03758  -0.05485   1.94874
   D37       -2.59437  -0.00022  -0.00833  -0.04656  -0.05492  -2.64928
   D38        0.45017  -0.00245  -0.03300  -0.02660  -0.05954   0.39063
   D39       -1.04347   0.00122  -0.02303  -0.01369  -0.03675  -1.08022
   D40       -1.17113  -0.00017  -0.01950  -0.01467  -0.03420  -1.20533
   D41        0.51409  -0.00009  -0.01059  -0.02365  -0.03427   0.47983
   D42       -2.72455  -0.00231  -0.03526  -0.00369  -0.03889  -2.76344
   D43        2.06499   0.00135  -0.02530   0.00922  -0.01610   2.04889
   D44        1.06536   0.00019  -0.00023   0.00634   0.00607   1.07143
   D45       -3.09535  -0.00001  -0.00076   0.00319   0.00242  -3.09293
   D46       -1.04173  -0.00003  -0.00037   0.00435   0.00399  -1.03774
   D47       -1.03478   0.00017   0.00000   0.00582   0.00574  -1.02904
   D48        1.08769  -0.00002  -0.00053   0.00267   0.00210   1.08979
   D49        3.14131  -0.00004  -0.00013   0.00383   0.00366  -3.13821
   D50       -3.12401   0.00012  -0.00017   0.00548   0.00534  -3.11868
   D51       -1.00154  -0.00008  -0.00070   0.00233   0.00170  -0.99985
   D52        1.05208  -0.00009  -0.00030   0.00349   0.00326   1.05534
   D53       -1.05070   0.00000  -0.01117   0.01279   0.00172  -1.04898
   D54        1.06733   0.00002  -0.00974   0.00833  -0.00135   1.06598
   D55       -3.13699  -0.00013  -0.01022   0.00887  -0.00125  -3.13824
   D56        3.10325   0.00004  -0.01076   0.01536   0.00463   3.10788
   D57       -1.06191   0.00007  -0.00933   0.01090   0.00156  -1.06035
   D58        1.01696  -0.00008  -0.00982   0.01144   0.00165   1.01861
   D59        1.06806   0.00000  -0.01101   0.01357   0.00259   1.07064
   D60       -3.09711   0.00002  -0.00957   0.00911  -0.00048  -3.09759
   D61       -1.01823  -0.00013  -0.01006   0.00965  -0.00039  -1.01862
   D62       -0.88490  -0.00035   0.00298  -0.06076  -0.05768  -0.94259
   D63        2.18957   0.00121   0.01355  -0.02653  -0.01298   2.17659
   D64       -3.02456  -0.00072   0.00153  -0.05673  -0.05511  -3.07968
   D65        0.04991   0.00084   0.01209  -0.02250  -0.01040   0.03951
   D66        1.21494  -0.00101   0.00121  -0.05907  -0.05781   1.15713
   D67       -1.99377   0.00055   0.01177  -0.02484  -0.01310  -2.00687
   D68        3.01584   0.00048  -0.00384   0.00344  -0.00044   3.01540
   D69       -0.05501  -0.00116  -0.01495  -0.03251  -0.04754  -0.10255
   D70       -2.92101  -0.00364  -0.02416  -0.09633  -0.12037  -3.04139
   D71        0.15257  -0.00211  -0.01351  -0.06171  -0.07510   0.07747
   D72       -0.07633   0.00248   0.02356   0.10215   0.12540   0.04908
   D73       -0.12599   0.00120   0.00821   0.06488   0.07373  -0.05226
   D74        2.27201   0.00266  -0.00387   0.06170   0.05744   2.32944
   D75       -1.04463   0.00011  -0.00039   0.00329   0.00285  -1.04178
   D76        1.07443   0.00004   0.00055   0.00289   0.00339   1.07782
   D77        3.09587   0.00006  -0.00001   0.00304   0.00301   3.09888
   D78       -3.13271   0.00002  -0.00048   0.00237   0.00189  -3.13082
   D79       -1.01365  -0.00005   0.00046   0.00197   0.00242  -1.01122
   D80        1.00779  -0.00003  -0.00010   0.00212   0.00204   1.00983
   D81        1.06434   0.00004  -0.00041   0.00247   0.00208   1.06643
   D82       -3.09978  -0.00003   0.00053   0.00207   0.00262  -3.09716
   D83       -1.07834  -0.00001  -0.00003   0.00222   0.00224  -1.07611
   D84       -0.10155   0.00001   0.00396  -0.00408  -0.00011  -0.10166
   D85        3.00800  -0.00014   0.00630  -0.01015  -0.00384   3.00417
   D86       -2.21969   0.00004   0.00332  -0.00469  -0.00136  -2.22105
   D87        0.88986  -0.00011   0.00566  -0.01077  -0.00509   0.88477
   D88        2.03957  -0.00004   0.00326  -0.00424  -0.00099   2.03858
   D89       -1.13406  -0.00019   0.00560  -0.01031  -0.00472  -1.13878
   D90        3.10241   0.00005   0.00350   0.00455   0.00806   3.11047
   D91        0.00877  -0.00004   0.00161  -0.00327  -0.00166   0.00711
   D92       -0.01100   0.00017   0.00142   0.00991   0.01132   0.00032
   D93       -3.10465   0.00008  -0.00047   0.00208   0.00160  -3.10305
   D94       -3.10369  -0.00002  -0.00323  -0.00404  -0.00725  -3.11095
   D95       -0.00096  -0.00004  -0.00160  -0.00122  -0.00281  -0.00377
   D96        0.01394  -0.00016  -0.00150  -0.00858  -0.01008   0.00386
   D97        3.11667  -0.00017   0.00013  -0.00576  -0.00564   3.11104
   D98        0.00407  -0.00011  -0.00082  -0.00770  -0.00851  -0.00444
   D99       -2.90342  -0.00009  -0.00117  -0.01164  -0.01285  -2.91627
   D100       3.10197  -0.00004   0.00089  -0.00060   0.00031   3.10228
   D101       0.19448  -0.00002   0.00054  -0.00454  -0.00403   0.19045
   D102      -0.01210   0.00010   0.00106   0.00416   0.00522  -0.00688
   D103       3.08887  -0.00016   0.00117  -0.00004   0.00111   3.08998
   D104      -3.11473   0.00011  -0.00058   0.00133   0.00076  -3.11397
   D105      -0.01376  -0.00015  -0.00047  -0.00287  -0.00335  -0.01711
   D106       0.00495   0.00001  -0.00016   0.00208   0.00192   0.00688
   D107       2.91586  -0.00019   0.00004   0.00635   0.00634   2.92219
   D108      -3.09637   0.00028  -0.00024   0.00625   0.00603  -3.09034
   D109      -0.18546   0.00008  -0.00005   0.01052   0.01044  -0.17502
   D110      -0.54409   0.00061   0.02075  -0.02272  -0.00196  -0.54605
   D111      -2.11291   0.00019   0.01768  -0.01808  -0.00028  -2.11319
   D112       1.12673  -0.00074   0.02478  -0.03893  -0.01423   1.11250
   D113       2.71275  -0.00031   0.02284  -0.03204  -0.00916   2.70359
   D114       2.87308   0.00069   0.02032  -0.02747  -0.00715   2.86593
   D115       1.30426   0.00027   0.01725  -0.02283  -0.00547   1.29879
   D116      -1.73928  -0.00065   0.02435  -0.04368  -0.01942  -1.75870
   D117      -0.15326  -0.00023   0.02241  -0.03680  -0.01435  -0.16761
   D118      -1.05677  -0.00004   0.00018   0.00092   0.00108  -1.05569
   D119       3.10163   0.00005  -0.00058   0.00413   0.00354   3.10517
   D120       1.07747   0.00008   0.00004   0.00229   0.00230   1.07977
   D121       1.05213  -0.00007   0.00010   0.00067   0.00080   1.05294
   D122      -1.07265   0.00002  -0.00066   0.00388   0.00326  -1.06939
   D123      -3.09681   0.00005  -0.00004   0.00204   0.00202  -3.09479
   D124      -3.13836  -0.00006   0.00011   0.00070   0.00081  -3.13755
   D125       1.02004   0.00003  -0.00064   0.00391   0.00327   1.02331
   D126      -1.00412   0.00005  -0.00002   0.00207   0.00203  -1.00209
   D127       0.38335  -0.00013  -0.00379   0.00505   0.00124   0.38459
   D128      -2.76276   0.00015  -0.00203   0.01516   0.01312  -2.74964
   D129       2.50668  -0.00014  -0.00312   0.00229  -0.00085   2.50583
   D130      -0.63943   0.00015  -0.00137   0.01240   0.01103  -0.62840
   D131      -1.74562  -0.00003  -0.00299   0.00385   0.00086  -1.74477
   D132       1.39145   0.00025  -0.00124   0.01396   0.01274   1.40419
   D133      -3.12272  -0.00059  -0.00554  -0.00416  -0.00972  -3.13244
   D134       0.00817  -0.00005   0.00059   0.00006   0.00060   0.00877
   D135       0.02281  -0.00084  -0.00707  -0.01297  -0.02005   0.00276
   D136      -3.12949  -0.00030  -0.00094  -0.00875  -0.00973  -3.13921
   D137       3.12451   0.00043   0.00406   0.00410   0.00812   3.13263
   D138       0.00567   0.00007   0.00044  -0.00187  -0.00147   0.00419
   D139      -0.02053   0.00064   0.00540   0.01178   0.01719  -0.00334
   D140      -3.13937   0.00028   0.00178   0.00581   0.00760  -3.13177
   D141      -0.01696   0.00074   0.00623   0.00956   0.01578  -0.00118
   D142       3.00052   0.00099  -0.00586   0.04808   0.04210   3.04262
   D143       3.13431   0.00026   0.00068   0.00575   0.00644   3.14076
   D144      -0.13139   0.00051  -0.01141   0.04427   0.03276  -0.09863
   D145       0.01085  -0.00022  -0.00174  -0.00635  -0.00809   0.00276
   D146      -3.10790  -0.00037  -0.00322  -0.00824  -0.01149  -3.11939
   D147       3.12970   0.00015   0.00188  -0.00036   0.00151   3.13121
   D148       0.01095   0.00000   0.00040  -0.00226  -0.00189   0.00906
   D149       0.00359  -0.00031  -0.00270  -0.00189  -0.00457  -0.00098
   D150      -3.02213  -0.00057   0.00966  -0.03874  -0.02920  -3.05133
   D151       3.12263  -0.00017  -0.00125  -0.00002  -0.00122   3.12140
   D152       0.09690  -0.00043   0.01111  -0.03687  -0.02586   0.07105
   D153      -1.53074  -0.00061   0.02053  -0.04648  -0.02594  -1.55668
   D154       0.17405  -0.00007   0.02255  -0.05003  -0.02758   0.14647
   D155       1.66454  -0.00015   0.01639  -0.03908  -0.02264   1.64190
   D156       3.11596   0.00044   0.01535  -0.03276  -0.01736   3.09860
   D157       1.46845  -0.00034   0.00628  -0.00209   0.00419   1.47265
   D158      -3.10994   0.00020   0.00830  -0.00564   0.00255  -3.10739
   D159      -1.61945   0.00011   0.00214   0.00531   0.00749  -1.61197
   D160      -0.16803   0.00071   0.00110   0.01163   0.01277  -0.15526
   D161       0.03732   0.00116   0.01100  -0.01215  -0.00126   0.03605
   D162      -2.46185   0.00148   0.01503  -0.03638  -0.02149  -2.48334
   D163       1.71150   0.00097   0.00331  -0.01793  -0.01464   1.69686
   D164       0.00804   0.00021  -0.00010  -0.01412  -0.01398  -0.00594
   D165      -1.49504   0.00033   0.00421  -0.02214  -0.01781  -1.51285
   D166      -2.94364  -0.00028   0.00711  -0.03109  -0.02376  -2.96741
   D167      -0.61678  -0.00009   0.00357  -0.04486  -0.04147  -0.65825
   D168      -2.32024  -0.00085   0.00016  -0.04106  -0.04081  -2.36105
   D169       2.45986  -0.00072   0.00447  -0.04907  -0.04464   2.41522
   D170       1.01126  -0.00133   0.00736  -0.05802  -0.05059   0.96067
   D171       0.89626   0.00090   0.00145  -0.00994  -0.00847   0.88779
   D172      -2.26676   0.00049   0.00203  -0.01224  -0.01018  -2.27694
   D173       0.07569  -0.00014   0.00079  -0.00621  -0.00538   0.07030
   D174      -3.09339  -0.00049   0.00086  -0.00595  -0.00507  -3.09846
   D175      -3.04540   0.00024   0.00024  -0.00403  -0.00377  -3.04917
   D176       0.06871  -0.00011   0.00030  -0.00377  -0.00345   0.06526
   D177      -1.15071   0.00019   0.00005  -0.00047  -0.00042  -1.15112
   D178       0.89549   0.00021  -0.00006  -0.00011  -0.00017   0.89532
   D179       3.02223   0.00018  -0.00011  -0.00029  -0.00041   3.02183
   D180       1.97055  -0.00022   0.00060  -0.00270  -0.00210   1.96845
   D181      -2.26644  -0.00020   0.00049  -0.00235  -0.00185  -2.26829
   D182      -0.13970  -0.00022   0.00044  -0.00253  -0.00208  -0.14178
   D183       3.06048   0.00066  -0.00656   0.03800   0.03147   3.09195
   D184       1.36593   0.00064  -0.01613   0.04851   0.03242   1.39835
   D185      -1.68388   0.00289   0.00857   0.02914   0.03767  -1.64621
   D186      -0.19863  -0.00063  -0.00198   0.01781   0.01582  -0.18280
   D187      -1.44357  -0.00080  -0.00001  -0.00373  -0.00373  -1.44730
   D188       0.58142  -0.00032  -0.00129  -0.00023  -0.00151   0.57990
   D189       2.65979  -0.00048  -0.00118  -0.00118  -0.00236   2.65743
   D190       1.72544  -0.00044  -0.00008  -0.00399  -0.00405   1.72140
   D191      -2.53276   0.00004  -0.00135  -0.00049  -0.00183  -2.53459
   D192      -0.45438  -0.00013  -0.00124  -0.00144  -0.00267  -0.45706
   D193       0.70703   0.00004  -0.00232   0.01751   0.01520   0.72224
   D194      -2.47848  -0.00052  -0.00891   0.00079  -0.00811  -2.48659
   D195      -1.36217   0.00002  -0.00179   0.01636   0.01457  -1.34759
   D196       1.73551  -0.00053  -0.00838  -0.00036  -0.00874   1.72676
   D197       2.86264   0.00016  -0.00150   0.01650   0.01502   2.87766
   D198      -0.32287  -0.00040  -0.00809  -0.00022  -0.00830  -0.33117
   D199       0.99770   0.00035   0.00210  -0.01018  -0.00811   0.98959
   D200      -2.09694   0.00098   0.00915   0.00778   0.01696  -2.07998
   D201      -0.00610   0.00043   0.00231   0.01164   0.01395   0.00785
   D202      -2.94954   0.00100   0.00787   0.02341   0.03127  -2.91826
   D203       3.09026  -0.00014  -0.00449  -0.00554  -0.01002   3.08024
   D204       0.14682   0.00044   0.00107   0.00623   0.00730   0.15413
   D205       2.08329  -0.00041   0.00141  -0.01175  -0.01027   2.07302
   D206      -2.64787   0.00005   0.00170  -0.01241  -0.01057  -2.65844
   D207       0.41414   0.00135   0.00064   0.00291   0.00324   0.41737
   D208      -1.18003   0.00040  -0.00015  -0.00419  -0.00429  -1.18432
   D209      -2.43210  -0.00038  -0.00433   0.00246  -0.00186  -2.43396
   D210      -0.34281  -0.00025  -0.00468   0.00420  -0.00048  -0.34329
   D211       1.73517   0.00004  -0.00454   0.00638   0.00184   1.73701
   D212       0.90517   0.00018   0.00115   0.01408   0.01523   0.92040
   D213       2.99446   0.00031   0.00080   0.01582   0.01661   3.01107
   D214      -1.21075   0.00060   0.00094   0.01800   0.01894  -1.19182
         Item               Value     Threshold  Converged?
 Maximum Force            0.006022     0.000450     NO 
 RMS     Force            0.000787     0.000300     NO 
 Maximum Displacement     0.339265     0.001800     NO 
 RMS     Displacement     0.071945     0.001200     NO 
 Predicted change in Energy=-2.102215D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.975002   -2.598417   -3.536484
      2          6           0       -3.295231   -1.205544   -3.603908
      3          6           0       -2.043349   -1.100293   -2.777117
      4          6           0       -1.661215   -0.232573   -1.763445
      5          7           0       -0.958574   -1.975641   -2.931042
      6          6           0        0.019715   -1.623795   -2.032114
      7          7           0       -0.367963   -0.558279   -1.318053
      8          6           0       -5.197561   -0.856988   -0.196434
      9          6           0       -5.785023    0.101981    0.860788
     10          6           0       -5.126567    1.501717    0.820734
     11          6           0       -3.627238    1.410515    1.085778
     12          8           0       -3.179939    0.826900    2.129225
     13          8           0       -2.818696    1.944094    0.165139
     14          6           0       -2.234458   -4.049842    3.082305
     15          6           0       -0.865079   -3.725311    3.715576
     16          6           0       -0.080287   -2.679429    2.966109
     17          6           0       -0.278917   -2.012525    1.766360
     18          7           0        1.111231   -2.139668    3.480007
     19          6           0        1.583839   -1.188133    2.608871
     20          7           0        0.762509   -1.092451    1.554766
     21          6           0        4.772570   -3.878928   -1.307428
     22          6           0        5.156464   -2.487813   -1.852852
     23          6           0        4.110119   -1.448285   -1.557197
     24          6           0        3.108193   -1.377442   -0.601087
     25          7           0        3.979779   -0.265722   -2.300746
     26          6           0        2.932515    0.466741   -1.795344
     27          7           0        2.387869   -0.187304   -0.762199
     28          1           0       -4.891317   -2.601495   -4.138128
     29          1           0       -4.242048   -2.852991   -2.504869
     30          1           0       -3.322960   -3.391925   -3.927206
     31          1           0       -3.995142   -0.437961   -3.256016
     32          1           0       -3.069930   -0.968035   -4.654802
     33          1           0       -2.226168    0.575734   -1.325777
     34          1           0       -0.914932   -2.750683   -3.579583
     35          1           0        0.958278   -2.142847   -1.937918
     36          1           0       -4.126305   -1.020226   -0.024897
     37          1           0       -5.326469   -0.449954   -1.209852
     38          1           0       -5.699525   -1.833401   -0.159676
     39          1           0       -6.866749    0.212020    0.700507
     40          1           0       -5.642140   -0.322374    1.862249
     41          1           0       -5.284775    1.981953   -0.151425
     42          1           0       -5.577879    2.140659    1.592970
     43          1           0       -2.867528   -3.155950    3.035696
     44          1           0       -2.754958   -4.806067    3.680345
     45          1           0       -2.120242   -4.445657    2.065142
     46          1           0       -1.025842   -3.376253    4.746914
     47          1           0       -0.270436   -4.649073    3.788561
     48          1           0       -1.095639   -2.103476    1.070990
     49          1           0        1.533945   -2.389743    4.364998
     50          1           0        2.456600   -0.577193    2.765076
     51          1           0        4.648610   -3.859258   -0.217745
     52          1           0        3.836451   -4.236589   -1.753008
     53          1           0        5.558123   -4.607266   -1.537428
     54          1           0        5.308626   -2.553567   -2.940294
     55          1           0        6.121698   -2.181662   -1.422507
     56          1           0        2.857746   -2.080301    0.174090
     57          1           0        4.555415   -0.000011   -3.089652
     58          1           0        2.584255    1.411250   -2.176145
     59          8           0       -0.673709    1.203597    1.046001
     60          1           0       -1.059227    0.776703    1.845230
     61          1           0       -1.578931    1.622548    0.563635
     62          6           0        2.940972    2.595356    1.462083
     63          8           0        2.315645    1.502266    1.595380
     64          7           0        2.301968    3.754577    1.116447
     65          6           0        0.848379    3.835011    0.961105
     66          6           0        0.357873    3.366129   -0.415919
     67          8           0        0.865430    2.331012   -0.966965
     68          7           0       -0.672644    4.055107   -0.948853
     69          1           0        0.375449    3.148108    1.675015
     70          1           0        0.521607    4.857833    1.176497
     71          1           0        2.851222    4.595237    0.985102
     72          1           0       -1.052142    4.834092   -0.420495
     73          6           0       -1.452309    3.600454   -2.115087
     74          1           0       -1.665424    4.450350   -2.771314
     75          1           0       -0.866547    2.856671   -2.658733
     76          1           0       -2.385728    3.144456   -1.765717
     77          6           0        4.436735    2.686113    1.708528
     78          1           0        4.637972    2.499864    2.770189
     79          1           0        4.943913    1.903694    1.134880
     80          1           0        4.860511    3.659653    1.441029
     81         27           0        0.798840    0.404951    0.159208
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1016266      0.0755198      0.0686198
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5206.3695298040 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34356 LenP2D=  125948.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.36D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999919    0.006008   -0.008081   -0.007786 Ang=   1.46 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7617 S= 0.5058
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.43915831     A.U. after   62 cycles
            NFock= 62  Conv=0.36D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7586 S= 0.5043
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7586,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34356 LenP2D=  125948.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000176778    0.000098965    0.000528667
      3        6          -0.000077919    0.000174754   -0.001236458
      4        6           0.000277735   -0.000469316    0.002196187
      5        7           0.000126363    0.000985594   -0.000394979
      6        6           0.001045757   -0.000669437    0.001390694
      7        7          -0.002765265    0.001409044   -0.000289818
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000109369    0.000188538    0.000207086
     10        6           0.000468000   -0.000227459    0.000386437
     11        6          -0.001459699   -0.001003615   -0.003191127
     12        8          -0.000810860   -0.000150819    0.001422939
     13        8           0.000223005   -0.000409177   -0.002377270
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000058132   -0.000040464    0.000079496
     16        6          -0.000123062   -0.000511494   -0.000733069
     17        6           0.000106260    0.000299393    0.000614994
     18        7           0.000501145    0.000016300    0.000349585
     19        6          -0.000189676    0.000453609    0.000155734
     20        7           0.000239154    0.000450126   -0.001701610
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000157159    0.000154852   -0.000085899
     23        6          -0.000306401   -0.000317358    0.000642482
     24        6           0.000799094   -0.000166175   -0.000947554
     25        7          -0.000067674   -0.000619156   -0.000451238
     26        6           0.000275552   -0.000021492   -0.000108662
     27        7           0.003753825    0.002029041    0.003158667
     28        1           0.000000971    0.000146609    0.000014785
     29        1          -0.000075840    0.000106274   -0.000091351
     30        1          -0.000092681   -0.000026084    0.000067351
     31        1           0.000091327    0.000356690    0.000037889
     32        1          -0.000089878   -0.000292901   -0.000006014
     33        1           0.000339523   -0.000209199    0.000225241
     34        1           0.000047359    0.000034669   -0.000110657
     35        1           0.000052221   -0.000012778    0.000199140
     36        1          -0.000007772    0.000049293    0.000163578
     37        1           0.000009179    0.000074014   -0.000280233
     38        1           0.000050516   -0.000097656    0.000022432
     39        1           0.000017923    0.000008369   -0.000155290
     40        1          -0.000049932    0.000039829   -0.000049666
     41        1          -0.000159941   -0.000024613    0.000126488
     42        1           0.000311242    0.000384981   -0.000093427
     43        1          -0.000053243    0.000019906    0.000045013
     44        1          -0.000049049   -0.000025671    0.000069266
     45        1           0.000012653    0.000014251   -0.000036158
     46        1           0.000020300    0.000169278   -0.000031898
     47        1          -0.000053337   -0.000014945    0.000006860
     48        1           0.000062170    0.000198225    0.000124250
     49        1           0.000028754    0.000036385    0.000009835
     50        1           0.000033584   -0.000229909   -0.000277592
     51        1           0.000038768   -0.000024677    0.000006992
     52        1           0.000030295   -0.000072975    0.000037571
     53        1          -0.000007622    0.000070655   -0.000075152
     54        1           0.000143383    0.000028603   -0.000053276
     55        1          -0.000097676    0.000126156    0.000012766
     56        1          -0.000039310    0.000276583    0.000368552
     57        1          -0.000033373   -0.000062018    0.000005078
     58        1          -0.000190162   -0.000411834    0.000233787
     59        8          -0.004571123   -0.001016304   -0.005358501
     60        1           0.000772080    0.000717471    0.000354557
     61        1          -0.001106587    0.000146919    0.004129274
     62        6          -0.000312530   -0.000771994   -0.000138375
     63        8           0.000783325    0.000840546   -0.000080364
     64        7           0.000450016   -0.000080793   -0.000020881
     65        6           0.000360380   -0.000513470   -0.000003831
     66        6          -0.000552776   -0.000291128   -0.000652688
     67        8          -0.000578034    0.001349949    0.000265194
     68        7           0.000488092    0.000210245    0.000395479
     69        1           0.000119731   -0.000188186    0.000359449
     70        1           0.000042063   -0.000139756    0.000005176
     71        1           0.000033835    0.000031500    0.000097917
     72        1          -0.000014621    0.000124525   -0.000074138
     73        6          -0.000287154   -0.000657809    0.001050616
     74        1           0.000374495   -0.000272582    0.000318426
     75        1           0.000018832   -0.000031197   -0.000084839
     76        1           0.000764991   -0.000244028   -0.000179375
     77        6          -0.000143290    0.000014216   -0.000097844
     78        1          -0.000010421    0.000033194   -0.000008836
     79        1           0.000024710   -0.000008067    0.000004952
     80        1          -0.000053768    0.000012013    0.000040215
     81       27           0.001528197   -0.001886430   -0.000387199
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005358501 RMS     0.000828941

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006862909 RMS     0.000814019
 Search for a local minimum.
 Step number   5 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5
 DE= -9.25D-04 DEPred=-2.10D-03 R= 4.40D-01
 Trust test= 4.40D-01 RLast= 3.86D-01 DXMaxT set to 5.05D-01
 ITU=  0  0  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00262
     Eigenvalues ---    0.00342   0.00413   0.00469   0.00517   0.00527
     Eigenvalues ---    0.00669   0.00688   0.00725   0.00769   0.00805
     Eigenvalues ---    0.01072   0.01161   0.01210   0.01243   0.01307
     Eigenvalues ---    0.01362   0.01369   0.01377   0.01402   0.01436
     Eigenvalues ---    0.01568   0.01573   0.01638   0.01814   0.01824
     Eigenvalues ---    0.01829   0.01848   0.01916   0.01926   0.01977
     Eigenvalues ---    0.02088   0.02118   0.02125   0.02247   0.02267
     Eigenvalues ---    0.02272   0.02276   0.02398   0.02638   0.02879
     Eigenvalues ---    0.02946   0.03098   0.03415   0.03571   0.03865
     Eigenvalues ---    0.03935   0.04026   0.04141   0.04367   0.04773
     Eigenvalues ---    0.05150   0.05181   0.05349   0.05360   0.05371
     Eigenvalues ---    0.05395   0.05401   0.05440   0.05442   0.05470
     Eigenvalues ---    0.05509   0.05520   0.05543   0.05656   0.06396
     Eigenvalues ---    0.06500   0.06764   0.06897   0.06993   0.07065
     Eigenvalues ---    0.07357   0.07464   0.07486   0.07629   0.08208
     Eigenvalues ---    0.08913   0.09089   0.09261   0.09340   0.09475
     Eigenvalues ---    0.09558   0.09585   0.10003   0.10358   0.10671
     Eigenvalues ---    0.11248   0.11715   0.12150   0.12268   0.12822
     Eigenvalues ---    0.12980   0.13003   0.13132   0.14023   0.15238
     Eigenvalues ---    0.15747   0.15786   0.15974   0.15986   0.15988
     Eigenvalues ---    0.15991   0.15994   0.15996   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16022   0.16030
     Eigenvalues ---    0.16923   0.17641   0.17809   0.20565   0.21206
     Eigenvalues ---    0.21430   0.21759   0.21932   0.22170   0.22185
     Eigenvalues ---    0.22480   0.22752   0.22831   0.22978   0.23436
     Eigenvalues ---    0.23477   0.24120   0.24444   0.24649   0.24885
     Eigenvalues ---    0.24960   0.24987   0.25017   0.26470   0.27327
     Eigenvalues ---    0.27705   0.27957   0.28087   0.28195   0.28216
     Eigenvalues ---    0.29460   0.30558   0.31399   0.31515   0.31678
     Eigenvalues ---    0.32738   0.33593   0.33625   0.33640   0.33682
     Eigenvalues ---    0.33692   0.33750   0.33759   0.33764   0.33803
     Eigenvalues ---    0.33857   0.33957   0.33971   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34117   0.34131   0.34164   0.34173   0.34175
     Eigenvalues ---    0.34220   0.34227   0.34259   0.34273   0.34283
     Eigenvalues ---    0.34600   0.34932   0.35043   0.35906   0.36293
     Eigenvalues ---    0.36304   0.36314   0.36317   0.36366   0.39071
     Eigenvalues ---    0.39489   0.39782   0.42383   0.42510   0.42715
     Eigenvalues ---    0.45082   0.45160   0.45224   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45618   0.45699   0.48683   0.48721
     Eigenvalues ---    0.48800   0.49000   0.49200   0.54796   0.54974
     Eigenvalues ---    0.55112   0.55555   0.55844   0.71147   0.71436
     Eigenvalues ---    0.745071000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-7.05019318D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.60873    0.39127
 Iteration  1 RMS(Cart)=  0.05495817 RMS(Int)=  0.00059299
 Iteration  2 RMS(Cart)=  0.00146124 RMS(Int)=  0.00009981
 Iteration  3 RMS(Cart)=  0.00000104 RMS(Int)=  0.00009981
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009981
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69439   0.00033   0.00000   0.00000   0.00000  -7.69439
    Y1        4.79990   0.00053   0.00000   0.00000   0.00000   4.79990
    Z1        6.72647   0.00068   0.00000   0.00000   0.00000   6.72647
    X8       -9.88377  -0.00035   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00051   0.00000   0.00000   0.00000   1.69833
    Z8        0.27725  -0.00082   0.00000   0.00000   0.00000   0.27725
   X14       -4.28474   0.00002   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00834  -0.00019   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63736   0.00017   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522   0.00029   0.00000   0.00000   0.00000   8.85522
   Y21        7.56513  -0.00016   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00004   0.00000   0.00000   0.00000   2.81228
    R1        2.93165  -0.00003  -0.00056   0.00076   0.00022   2.93187
    R2        2.07148   0.00000   0.00004  -0.00001  -0.00002   2.07147
    R3        2.07039   0.00013   0.00008   0.00004   0.00016   2.07056
    R4        2.07653  -0.00005   0.00003  -0.00009  -0.00007   2.07646
    R5        2.84206   0.00020  -0.00033   0.00137   0.00109   2.84314
    R6        2.07017  -0.00032  -0.00008  -0.00032  -0.00040   2.06977
    R7        2.08003   0.00005   0.00007  -0.00007   0.00000   2.08003
    R8        2.62291  -0.00078  -0.00078   0.00041  -0.00033   2.62258
    R9        2.65011   0.00059   0.00037   0.00038   0.00074   2.65085
   R10        2.65704  -0.00024  -0.00035   0.00035   0.00003   2.65707
   R11        2.03888  -0.00012   0.00014  -0.00022  -0.00008   2.03880
   R12        2.59720   0.00002   0.00027  -0.00019   0.00009   2.59729
   R13        1.91152  -0.00005   0.00004  -0.00011  -0.00007   1.91145
   R14        2.53216   0.00081   0.00037   0.00002   0.00039   2.53256
   R15        2.03459   0.00003  -0.00005   0.00018   0.00013   2.03471
   R16        3.99602   0.00251   0.00468   0.00810   0.01284   4.00885
   R17        2.91683   0.00099   0.00110  -0.00054   0.00056   2.91739
   R18        2.07325  -0.00002   0.00018  -0.00024  -0.00009   2.07316
   R19        2.07811  -0.00029  -0.00024  -0.00008  -0.00030   2.07780
   R20        2.07587  -0.00011  -0.00015   0.00003  -0.00010   2.07576
   R21        2.92415   0.00058   0.00089   0.00002   0.00089   2.92504
   R22        2.07692  -0.00004   0.00002  -0.00007  -0.00005   2.07687
   R23        2.07304   0.00005  -0.00016   0.00032   0.00016   2.07320
   R24        2.88241  -0.00076   0.00009  -0.00105  -0.00099   2.88142
   R25        2.07074   0.00015   0.00005   0.00014   0.00018   2.07092
   R26        2.07722  -0.00027  -0.00005  -0.00029  -0.00034   2.07688
   R27        2.41225  -0.00158  -0.00077  -0.00042  -0.00098   2.41127
   R28        2.52547   0.00068   0.00006   0.00063   0.00075   2.52622
   R29        4.04445   0.00047  -0.00423  -0.00359  -0.00770   4.03675
   R30        2.53478   0.00006   0.00812  -0.00501   0.00288   2.53766
   R31        2.91628   0.00010  -0.00009   0.00049   0.00039   2.91666
   R32        2.07181   0.00001   0.00002  -0.00001   0.00002   2.07183
   R33        2.07048  -0.00003  -0.00004   0.00000  -0.00006   2.07042
   R34        2.07383  -0.00003   0.00002  -0.00006  -0.00001   2.07382
   R35        2.84808   0.00034   0.00006   0.00033   0.00042   2.84850
   R36        2.07985  -0.00002   0.00005  -0.00014  -0.00009   2.07977
   R37        2.08064  -0.00004  -0.00003  -0.00004  -0.00007   2.08057
   R38        2.62094   0.00047   0.00041  -0.00031   0.00014   2.62109
   R39        2.65582   0.00006  -0.00022   0.00066   0.00043   2.65625
   R40        2.65631   0.00024  -0.00014   0.00011   0.00000   2.65631
   R41        2.03429   0.00004   0.00011  -0.00009   0.00002   2.03430
   R42        2.59633  -0.00031   0.00014  -0.00045  -0.00033   2.59600
   R43        1.91268   0.00001   0.00001  -0.00001   0.00000   1.91268
   R44        2.53172   0.00006  -0.00038   0.00042   0.00004   2.53176
   R45        2.03474   0.00020  -0.00015   0.00056   0.00041   2.03515
   R46        3.86869   0.00174   0.00504   0.00236   0.00743   3.87612
   R47        2.91537   0.00021  -0.00012   0.00070   0.00057   2.91593
   R48        2.07282  -0.00001   0.00001  -0.00004  -0.00003   2.07279
   R49        2.07249  -0.00003   0.00001  -0.00007  -0.00006   2.07243
   R50        2.07050   0.00002  -0.00007   0.00010   0.00005   2.07054
   R51        2.84268   0.00003   0.00040   0.00025   0.00065   2.84333
   R52        2.07871  -0.00003   0.00004  -0.00013  -0.00009   2.07862
   R53        2.07921  -0.00012   0.00003  -0.00027  -0.00024   2.07898
   R54        2.62054  -0.00031   0.00095  -0.00118  -0.00023   2.62031
   R55        2.65122   0.00033  -0.00011   0.00092   0.00081   2.65203
   R56        2.64646  -0.00014   0.00004   0.00020   0.00024   2.64670
   R57        2.03322  -0.00006   0.00030  -0.00041  -0.00011   2.03311
   R58        2.59705  -0.00026   0.00018  -0.00065  -0.00047   2.59658
   R59        1.91258   0.00000   0.00001  -0.00002   0.00000   1.91258
   R60        2.52955   0.00022  -0.00101   0.00111   0.00010   2.52965
   R61        2.03389   0.00050  -0.00021   0.00119   0.00097   2.03486
   R62        3.64711   0.00483   0.00091   0.03019   0.03109   3.67820
   R63        1.86081   0.00016   0.00047   0.00004   0.00040   1.86121
   R64        2.09378   0.00237  -0.00100   0.00542   0.00419   2.09797
   R65        3.58184   0.00686   0.00204   0.02374   0.02576   3.60760
   R66        2.39306   0.00046   0.00026   0.00008   0.00034   2.39340
   R67        2.58526  -0.00010   0.00006  -0.00020  -0.00012   2.58513
   R68        2.86982  -0.00017  -0.00004  -0.00023  -0.00028   2.86954
   R69        4.45887   0.00046   0.00030   0.00171   0.00199   4.46086
   R70        2.76670   0.00025   0.00013  -0.00001   0.00013   2.76684
   R71        1.91380   0.00000   0.00000   0.00001   0.00002   1.91382
   R72        2.90099   0.00009   0.00003  -0.00002   0.00003   2.90101
   R73        2.07454  -0.00040  -0.00015  -0.00033  -0.00048   2.07407
   R74        2.06952   0.00012   0.00005   0.00010   0.00015   2.06967
   R75        2.41466   0.00047  -0.00031   0.00049   0.00017   2.41483
   R76        2.54985  -0.00004   0.00022  -0.00033  -0.00011   2.54974
   R77        4.21812   0.00136   0.01319  -0.01114   0.00203   4.22015
   R78        1.91786  -0.00005   0.00010  -0.00018  -0.00009   1.91777
   R79        2.78675   0.00007   0.00079  -0.00096  -0.00018   2.78657
   R80        2.06869   0.00033   0.00013   0.00024   0.00037   2.06906
   R81        2.06308  -0.00006   0.00001  -0.00006  -0.00005   2.06302
   R82        2.07118  -0.00070  -0.00024  -0.00050  -0.00074   2.07044
   R83        2.07208   0.00001  -0.00001   0.00003   0.00002   2.07210
   R84        2.06878   0.00001  -0.00004   0.00006   0.00003   2.06881
   R85        2.06916  -0.00002   0.00001  -0.00006  -0.00005   2.06912
    A1        1.92298   0.00016  -0.00026   0.00096   0.00072   1.92369
    A2        1.93515   0.00011   0.00030  -0.00004   0.00023   1.93538
    A3        1.95292  -0.00001  -0.00002  -0.00005  -0.00008   1.95284
    A4        1.88851  -0.00011   0.00002  -0.00024  -0.00022   1.88829
    A5        1.87427  -0.00013  -0.00003  -0.00065  -0.00064   1.87362
    A6        1.88772  -0.00003  -0.00001  -0.00002  -0.00005   1.88767
    A7        1.98633   0.00004   0.00086   0.00080   0.00177   1.98810
    A8        1.91276  -0.00046  -0.00176  -0.00029  -0.00206   1.91070
    A9        1.90172   0.00044   0.00185  -0.00072   0.00107   1.90279
   A10        1.88410   0.00002  -0.00163   0.00067  -0.00098   1.88312
   A11        1.91706   0.00000   0.00067   0.00009   0.00074   1.91780
   A12        1.85749  -0.00004  -0.00011  -0.00064  -0.00074   1.85675
   A13        2.31097  -0.00102  -0.00249   0.00163  -0.00086   2.31011
   A14        2.14106   0.00084   0.00197  -0.00080   0.00118   2.14224
   A15        1.83114   0.00018   0.00052  -0.00082  -0.00031   1.83083
   A16        1.91745   0.00034   0.00011   0.00023   0.00037   1.91783
   A17        2.24012  -0.00002  -0.00032   0.00079   0.00045   2.24056
   A18        2.12547  -0.00033   0.00017  -0.00107  -0.00092   2.12455
   A19        1.89549  -0.00027  -0.00067   0.00094   0.00028   1.89577
   A20        2.19198   0.00023   0.00036  -0.00022   0.00013   2.19211
   A21        2.19542   0.00005   0.00036  -0.00063  -0.00028   2.19514
   A22        1.92429  -0.00005   0.00018  -0.00050  -0.00030   1.92399
   A23        2.15833  -0.00010  -0.00002   0.00011   0.00008   2.15842
   A24        2.20055   0.00015  -0.00017   0.00041   0.00023   2.20077
   A25        1.85616  -0.00018  -0.00007   0.00024   0.00018   1.85634
   A26        2.24375   0.00059  -0.00246   0.00262   0.00019   2.24394
   A27        2.18322  -0.00041   0.00241  -0.00287  -0.00047   2.18276
   A28        1.93583   0.00026   0.00045   0.00009   0.00056   1.93638
   A29        1.93546  -0.00014  -0.00029  -0.00008  -0.00038   1.93508
   A30        1.93414   0.00000   0.00048  -0.00081  -0.00033   1.93381
   A31        1.88980  -0.00007  -0.00019   0.00004  -0.00014   1.88966
   A32        1.88462  -0.00008  -0.00026   0.00049   0.00023   1.88486
   A33        1.88207   0.00002  -0.00022   0.00031   0.00007   1.88214
   A34        1.96310  -0.00014   0.00108   0.00024   0.00130   1.96440
   A35        1.91443   0.00003   0.00004   0.00005   0.00012   1.91455
   A36        1.91281   0.00010  -0.00023  -0.00020  -0.00044   1.91236
   A37        1.90125   0.00004   0.00052  -0.00108  -0.00055   1.90070
   A38        1.89455   0.00004  -0.00108   0.00105  -0.00002   1.89453
   A39        1.87555  -0.00007  -0.00041  -0.00007  -0.00048   1.87506
   A40        1.93874  -0.00087   0.00099  -0.00315  -0.00225   1.93648
   A41        1.93688  -0.00033   0.00010   0.00041   0.00054   1.93742
   A42        1.91018   0.00068   0.00041  -0.00123  -0.00081   1.90938
   A43        1.89894   0.00059   0.00036   0.00128   0.00166   1.90060
   A44        1.89259  -0.00005  -0.00165   0.00124  -0.00037   1.89221
   A45        1.88520   0.00000  -0.00029   0.00161   0.00131   1.88651
   A46        2.11043   0.00037  -0.00002  -0.00132  -0.00168   2.10874
   A47        2.03882  -0.00036   0.00005   0.00048   0.00024   2.03906
   A48        2.13371  -0.00004  -0.00074   0.00093   0.00111   2.13481
   A49        1.82293   0.00026  -0.00034  -0.00290  -0.00186   1.82106
   A50        1.83260   0.00150   0.00432   0.00662   0.01153   1.84412
   A51        1.93732   0.00009   0.00017   0.00007   0.00025   1.93756
   A52        1.92059   0.00011  -0.00015   0.00081   0.00068   1.92127
   A53        1.94318  -0.00006   0.00008  -0.00050  -0.00043   1.94276
   A54        1.88771  -0.00008  -0.00031   0.00026  -0.00004   1.88767
   A55        1.89100  -0.00002   0.00010  -0.00024  -0.00016   1.89085
   A56        1.88222  -0.00004   0.00010  -0.00041  -0.00032   1.88190
   A57        1.98661   0.00030   0.00031  -0.00074  -0.00037   1.98623
   A58        1.89823  -0.00007  -0.00053   0.00044  -0.00012   1.89810
   A59        1.90710  -0.00015   0.00026  -0.00030  -0.00006   1.90704
   A60        1.89859  -0.00001  -0.00002   0.00071   0.00067   1.89926
   A61        1.91130  -0.00009  -0.00027   0.00066   0.00038   1.91167
   A62        1.85757   0.00000   0.00025  -0.00077  -0.00051   1.85707
   A63        2.33128   0.00005   0.00052  -0.00210  -0.00151   2.32977
   A64        2.12487   0.00000  -0.00040   0.00196   0.00149   2.12637
   A65        1.82663  -0.00005  -0.00010   0.00019   0.00009   1.82672
   A66        1.91649  -0.00013   0.00005  -0.00054  -0.00050   1.91599
   A67        2.24824   0.00002   0.00021  -0.00028  -0.00006   2.24818
   A68        2.11784   0.00011  -0.00041   0.00087   0.00047   2.11831
   A69        1.90263   0.00005  -0.00015   0.00027   0.00013   1.90277
   A70        2.18819  -0.00003   0.00001  -0.00005  -0.00005   2.18814
   A71        2.19180  -0.00002   0.00008  -0.00029  -0.00022   2.19158
   A72        1.91501   0.00022   0.00029  -0.00065  -0.00035   1.91466
   A73        2.18928  -0.00024   0.00009  -0.00054  -0.00046   2.18882
   A74        2.17796   0.00002  -0.00031   0.00096   0.00064   2.17860
   A75        1.86400  -0.00009  -0.00013   0.00074   0.00060   1.86460
   A76        2.20747   0.00053  -0.00028  -0.00086  -0.00105   2.20641
   A77        2.18672  -0.00040   0.00003   0.00055   0.00050   2.18722
   A78        1.94246  -0.00005  -0.00004  -0.00019  -0.00023   1.94224
   A79        1.94210  -0.00012   0.00011  -0.00070  -0.00059   1.94151
   A80        1.92494   0.00016  -0.00022   0.00089   0.00067   1.92561
   A81        1.88915   0.00008   0.00005   0.00016   0.00021   1.88936
   A82        1.87705  -0.00005   0.00005  -0.00024  -0.00019   1.87686
   A83        1.88589   0.00000   0.00006   0.00009   0.00014   1.88603
   A84        1.96119  -0.00060   0.00183  -0.00185  -0.00004   1.96115
   A85        1.90713   0.00009  -0.00029   0.00053   0.00025   1.90737
   A86        1.90808   0.00016  -0.00050  -0.00039  -0.00089   1.90719
   A87        1.90903   0.00028  -0.00004   0.00080   0.00077   1.90980
   A88        1.91883   0.00021  -0.00106   0.00133   0.00027   1.91910
   A89        1.85661  -0.00010  -0.00003  -0.00034  -0.00038   1.85624
   A90        2.30956  -0.00131   0.00183  -0.00434  -0.00252   2.30704
   A91        2.14473   0.00110  -0.00139   0.00341   0.00203   2.14676
   A92        1.82888   0.00021  -0.00044   0.00091   0.00049   1.82937
   A93        1.91317  -0.00020  -0.00015  -0.00103  -0.00116   1.91200
   A94        2.25435  -0.00016   0.00057  -0.00110  -0.00053   2.25381
   A95        2.11567   0.00036  -0.00044   0.00213   0.00169   2.11736
   A96        1.90195  -0.00010   0.00012   0.00006   0.00020   1.90215
   A97        2.19145   0.00012  -0.00033   0.00063   0.00030   2.19175
   A98        2.18970  -0.00002   0.00015  -0.00063  -0.00048   2.18922
   A99        1.91079  -0.00014   0.00017  -0.00104  -0.00087   1.90992
   A100       2.19466   0.00004   0.00005   0.00018   0.00022   2.19489
   A101       2.17755   0.00010  -0.00025   0.00094   0.00070   2.17825
   A102       1.86999   0.00024   0.00018   0.00113   0.00134   1.87133
   A103       2.25152   0.00036  -0.00076   0.00149   0.00075   2.25226
   A104       2.15741  -0.00060  -0.00045  -0.00072  -0.00114   2.15627
   A105       1.76952   0.00026   0.00243   0.00538   0.00799   1.77751
   A106       2.09582  -0.00302  -0.00957  -0.00221  -0.01158   2.08423
   A107       2.20230   0.00264  -0.00015   0.00490   0.00466   2.20696
   A108       2.07770   0.00106   0.00467   0.00254   0.00783   2.08553
   A109       2.12629   0.00211   0.00126   0.00143   0.00269   2.12898
   A110       2.11866  -0.00108  -0.00088  -0.00057  -0.00145   2.11721
   A111       2.03802  -0.00101  -0.00037  -0.00086  -0.00123   2.03680
   A112       2.28471  -0.00079   0.00126   0.00101   0.00225   2.28696
   A113       2.13779   0.00194   0.00131   0.00048   0.00178   2.13958
   A114       2.07466  -0.00097  -0.00065  -0.00030  -0.00095   2.07371
   A115       2.07042  -0.00096  -0.00066  -0.00014  -0.00080   2.06962
   A116       1.97755  -0.00058   0.00031  -0.00068  -0.00038   1.97716
   A117       1.90111   0.00093   0.00014   0.00140   0.00153   1.90264
   A118       1.90359  -0.00057  -0.00040  -0.00075  -0.00114   1.90245
   A119       1.82820  -0.00059  -0.00092   0.00109   0.00017   1.82837
   A120       1.94588   0.00084   0.00048  -0.00077  -0.00030   1.94557
   A121       1.90492   0.00002   0.00040  -0.00012   0.00027   1.90519
   A122       2.10290  -0.00104  -0.00064   0.00194   0.00118   2.10408
   A123       2.02902   0.00107   0.00127  -0.00052   0.00065   2.02966
   A124       2.14919   0.00003  -0.00016  -0.00009  -0.00036   2.14882
   A125       2.05961   0.00443   0.00326   0.00954   0.01278   2.07239
   A126       2.06222  -0.00050   0.00055  -0.00036   0.00016   2.06238
   A127       2.16363   0.00084  -0.00001   0.00236   0.00232   2.16594
   A128       2.03830  -0.00018   0.00061   0.00015   0.00072   2.03903
   A129       1.91520  -0.00007  -0.00035   0.00043   0.00008   1.91528
   A130       1.89672  -0.00007  -0.00042   0.00011  -0.00030   1.89642
   A131       1.90334  -0.00053   0.00002  -0.00128  -0.00126   1.90207
   A132       1.91227  -0.00002  -0.00007  -0.00026  -0.00032   1.91195
   A133       1.92655   0.00048   0.00134  -0.00017   0.00118   1.92772
   A134       1.90946   0.00020  -0.00056   0.00117   0.00061   1.91007
   A135       1.90470   0.00000   0.00007  -0.00006   0.00001   1.90471
   A136       1.90557   0.00004  -0.00013   0.00018   0.00005   1.90562
   A137       1.97652  -0.00008   0.00005  -0.00034  -0.00029   1.97623
   A138       1.87646  -0.00001  -0.00005   0.00010   0.00005   1.87651
   A139       1.89287   0.00006  -0.00006   0.00032   0.00026   1.89313
   A140       1.90512   0.00000   0.00012  -0.00017  -0.00006   1.90507
   A141       1.70445  -0.00007   0.00057   0.00019   0.00083   1.70528
   A142       1.55179   0.00006   0.00059  -0.00035   0.00020   1.55200
   A143       1.66102  -0.00034   0.00510  -0.00632  -0.00118   1.65984
   A144       1.62788   0.00064   0.00323  -0.00224   0.00099   1.62887
   A145       1.68666   0.00012  -0.00005  -0.00181  -0.00185   1.68481
   A146       1.54627  -0.00173  -0.00254  -0.00058  -0.00313   1.54313
   A147       1.50740  -0.00039  -0.00151  -0.00187  -0.00339   1.50401
   A148       1.47467  -0.00011  -0.00326   0.00278  -0.00047   1.47420
   A149       1.57016  -0.00213  -0.00707  -0.00312  -0.01018   1.55997
   A150       1.58949   0.00054  -0.00219   0.00423   0.00201   1.59151
   A151       1.46625   0.00376   0.00830   0.00686   0.01521   1.48146
   A152       1.45718  -0.00040  -0.00276   0.00304   0.00025   1.45743
   A153       3.14986   0.00312   0.06662  -0.04174   0.02491   3.17477
   A154       3.21185  -0.00046  -0.00094  -0.00168  -0.00256   3.20929
   A155       3.33233   0.00057   0.00380  -0.00205   0.00182   3.33415
   A156       3.21281  -0.00027   0.00569  -0.00668  -0.00098   3.21183
   A157       3.36881   0.00192  -0.00702   0.02699   0.01953   3.38834
   A158       3.03354  -0.00009  -0.00282   0.00214  -0.00069   3.03285
   A159       3.02896   0.00201   0.00708   0.00499   0.01205   3.04101
   A160       3.24327  -0.00167  -0.00181  -0.00330  -0.00510   3.23817
    D1        3.11714  -0.00018  -0.00228   0.00019  -0.00210   3.11504
    D2        1.00577   0.00010   0.00052  -0.00102  -0.00054   1.00523
    D3       -1.02027   0.00016   0.00059   0.00032   0.00090  -1.01937
    D4        1.02693  -0.00022  -0.00232  -0.00012  -0.00244   1.02449
    D5       -1.08444   0.00006   0.00047  -0.00132  -0.00088  -1.08532
    D6       -3.11047   0.00012   0.00055   0.00002   0.00056  -3.10991
    D7       -1.08223  -0.00025  -0.00250  -0.00003  -0.00248  -1.08471
    D8        3.08958   0.00004   0.00030  -0.00123  -0.00091   3.08867
    D9        1.06355   0.00010   0.00037   0.00011   0.00052   1.06407
   D10       -2.16457   0.00057   0.01529  -0.02114  -0.00590  -2.17047
   D11        0.97112   0.00062   0.01927  -0.01876   0.00049   0.97161
   D12       -0.03726   0.00002   0.01243  -0.02050  -0.00808  -0.04533
   D13        3.09844   0.00007   0.01641  -0.01811  -0.00169   3.09675
   D14        1.98125  -0.00002   0.01175  -0.02084  -0.00911   1.97213
   D15       -1.16624   0.00003   0.01573  -0.01845  -0.00273  -1.16897
   D16       -3.13497  -0.00071  -0.00449   0.00395  -0.00048  -3.13544
   D17        0.02493   0.00011  -0.00253   0.00735   0.00483   0.02976
   D18        0.01177  -0.00076  -0.00795   0.00188  -0.00604   0.00573
   D19       -3.11153   0.00006  -0.00599   0.00528  -0.00073  -3.11226
   D20       -3.13633   0.00001  -0.00187  -0.00662  -0.00851   3.13835
   D21       -0.01976   0.00011   0.00047  -0.00274  -0.00228  -0.02203
   D22        0.00076   0.00005   0.00118  -0.00479  -0.00363  -0.00287
   D23        3.11733   0.00015   0.00352  -0.00091   0.00260   3.11993
   D24       -0.02011   0.00121   0.01188   0.00176   0.01361  -0.00651
   D25        3.11083   0.00121   0.00504   0.00111   0.00605   3.11688
   D26        3.10460   0.00045   0.01006  -0.00136   0.00873   3.11332
   D27       -0.04764   0.00045   0.00322  -0.00201   0.00117  -0.04647
   D28       -0.01367   0.00073   0.00635   0.00620   0.01254  -0.00113
   D29        3.13352  -0.00012   0.00068   0.00241   0.00310   3.13661
   D30       -3.13018   0.00062   0.00401   0.00230   0.00629  -3.12389
   D31        0.01701  -0.00023  -0.00167  -0.00149  -0.00316   0.01385
   D32        0.02048  -0.00117  -0.01104  -0.00486  -0.01587   0.00461
   D33       -3.11094  -0.00118  -0.00440  -0.00428  -0.00866  -3.11960
   D34       -3.12687  -0.00030  -0.00519  -0.00096  -0.00615  -3.13302
   D35        0.02489  -0.00031   0.00144  -0.00038   0.00107   0.02596
   D36        1.94874   0.00024   0.02146   0.00135   0.02282   1.97157
   D37       -2.64928   0.00037   0.02149  -0.00053   0.02098  -2.62831
   D38        0.39063   0.00205   0.02330   0.00276   0.02608   0.41671
   D39       -1.08022  -0.00177   0.01438  -0.00364   0.01077  -1.06945
   D40       -1.20533   0.00024   0.01338   0.00061   0.01397  -1.19136
   D41        0.47983   0.00038   0.01341  -0.00127   0.01213   0.49195
   D42       -2.76344   0.00205   0.01522   0.00202   0.01723  -2.74621
   D43        2.04889  -0.00176   0.00630  -0.00438   0.00192   2.05081
   D44        1.07143  -0.00002  -0.00237   0.00324   0.00085   1.07228
   D45       -3.09293  -0.00004  -0.00095   0.00206   0.00111  -3.09182
   D46       -1.03774  -0.00005  -0.00156   0.00188   0.00033  -1.03741
   D47       -1.02904  -0.00001  -0.00225   0.00318   0.00091  -1.02813
   D48        1.08979  -0.00003  -0.00082   0.00200   0.00117   1.09095
   D49       -3.13821  -0.00004  -0.00143   0.00183   0.00039  -3.13783
   D50       -3.11868   0.00005  -0.00209   0.00337   0.00129  -3.11738
   D51       -0.99985   0.00003  -0.00066   0.00219   0.00155  -0.99830
   D52        1.05534   0.00002  -0.00128   0.00202   0.00077   1.05611
   D53       -1.04898  -0.00014  -0.00067  -0.00700  -0.00764  -1.05661
   D54        1.06598  -0.00021   0.00053  -0.00723  -0.00669   1.05929
   D55       -3.13824   0.00003   0.00049  -0.00577  -0.00525   3.13969
   D56        3.10788  -0.00011  -0.00181  -0.00646  -0.00826   3.09962
   D57       -1.06035  -0.00018  -0.00061  -0.00670  -0.00731  -1.06766
   D58        1.01861   0.00006  -0.00065  -0.00524  -0.00587   1.01274
   D59        1.07064  -0.00007  -0.00101  -0.00637  -0.00737   1.06327
   D60       -3.09759  -0.00014   0.00019  -0.00661  -0.00643  -3.10401
   D61       -1.01862   0.00010   0.00015  -0.00514  -0.00499  -1.02361
   D62       -0.94259  -0.00021   0.02257  -0.03695  -0.01435  -0.95694
   D63        2.17659  -0.00142   0.00508  -0.03246  -0.02740   2.14920
   D64       -3.07968   0.00037   0.02156  -0.03629  -0.01468  -3.09436
   D65        0.03951  -0.00084   0.00407  -0.03179  -0.02773   0.01178
   D66        1.15713   0.00007   0.02262  -0.03959  -0.01695   1.14018
   D67       -2.00687  -0.00115   0.00513  -0.03510  -0.03000  -2.03687
   D68        3.01540  -0.00040   0.00017  -0.00738  -0.00730   3.00810
   D69       -0.10255   0.00089   0.01860  -0.01211   0.00649  -0.09605
   D70       -3.04139   0.00219   0.04710  -0.02889   0.01812  -3.02326
   D71        0.07747   0.00097   0.02938  -0.02437   0.00483   0.08230
   D72        0.04908  -0.00166  -0.04907   0.03980  -0.00903   0.04004
   D73       -0.05226  -0.00074  -0.02885   0.02664  -0.00232  -0.05459
   D74        2.32944  -0.00283  -0.02247   0.01435  -0.00853   2.32091
   D75       -1.04178  -0.00003  -0.00112   0.00480   0.00371  -1.03807
   D76        1.07782   0.00011  -0.00133   0.00553   0.00423   1.08205
   D77        3.09888  -0.00001  -0.00118   0.00469   0.00353   3.10240
   D78       -3.13082  -0.00006  -0.00074   0.00391   0.00316  -3.12766
   D79       -1.01122   0.00008  -0.00095   0.00464   0.00368  -1.00754
   D80        1.00983  -0.00005  -0.00080   0.00380   0.00298   1.01281
   D81        1.06643  -0.00004  -0.00082   0.00421   0.00339   1.06982
   D82       -3.09716   0.00010  -0.00102   0.00494   0.00391  -3.09325
   D83       -1.07611  -0.00002  -0.00088   0.00410   0.00321  -1.07290
   D84       -0.10166  -0.00005   0.00004  -0.00680  -0.00678  -0.10843
   D85        3.00417   0.00016   0.00150  -0.00477  -0.00328   3.00088
   D86       -2.22105  -0.00015   0.00053  -0.00738  -0.00686  -2.22791
   D87        0.88477   0.00005   0.00199  -0.00535  -0.00336   0.88141
   D88        2.03858  -0.00009   0.00039  -0.00723  -0.00683   2.03174
   D89       -1.13878   0.00011   0.00185  -0.00519  -0.00334  -1.14213
   D90        3.11047   0.00002  -0.00315   0.00022  -0.00295   3.10752
   D91        0.00711   0.00000   0.00065  -0.00105  -0.00040   0.00670
   D92        0.00032  -0.00015  -0.00443  -0.00161  -0.00604  -0.00572
   D93       -3.10305  -0.00018  -0.00063  -0.00288  -0.00350  -3.10655
   D94       -3.11095  -0.00002   0.00284  -0.00023   0.00261  -3.10834
   D95       -0.00377  -0.00007   0.00110  -0.00247  -0.00137  -0.00514
   D96        0.00386   0.00014   0.00394   0.00124   0.00519   0.00905
   D97        3.11104   0.00008   0.00221  -0.00100   0.00121   3.11225
   D98       -0.00444   0.00012   0.00333   0.00141   0.00475   0.00030
   D99       -2.91627   0.00003   0.00503  -0.00067   0.00439  -2.91188
   D100       3.10228   0.00014  -0.00012   0.00254   0.00241   3.10469
   D101       0.19045   0.00006   0.00158   0.00046   0.00205   0.19250
   D102      -0.00688  -0.00007  -0.00204  -0.00040  -0.00245  -0.00933
   D103       3.08998  -0.00011  -0.00044  -0.00585  -0.00628   3.08370
   D104      -3.11397  -0.00001  -0.00030   0.00183   0.00154  -3.11243
   D105      -0.01711  -0.00006   0.00131  -0.00361  -0.00230  -0.01940
   D106       0.00688  -0.00003  -0.00075  -0.00060  -0.00135   0.00552
   D107       2.92219   0.00021  -0.00248   0.00121  -0.00126   2.92093
   D108      -3.09034   0.00002  -0.00236   0.00485   0.00249  -3.08785
   D109      -0.17502   0.00026  -0.00408   0.00666   0.00258  -0.17245
   D110      -0.54605   0.00037   0.00077   0.01445   0.01518  -0.53087
   D111      -2.11319   0.00030   0.00011   0.01503   0.01512  -2.09807
   D112       1.11250  -0.00020   0.00557   0.00799   0.01356   1.12606
   D113       2.70359   0.00047   0.00358   0.01231   0.01587   2.71947
   D114       2.86593   0.00020   0.00280   0.01203   0.01480   2.88074
   D115       1.29879   0.00013   0.00214   0.01262   0.01475   1.31354
   D116      -1.75870  -0.00037   0.00760   0.00558   0.01318  -1.74552
   D117      -0.16761   0.00029   0.00561   0.00990   0.01550  -0.15211
   D118      -1.05569   0.00003  -0.00042   0.00360   0.00317  -1.05252
   D119       3.10517   0.00001  -0.00138   0.00344   0.00205   3.10722
   D120       1.07977   0.00000  -0.00090   0.00377   0.00286   1.08263
   D121       1.05294   0.00001  -0.00031   0.00319   0.00288   1.05582
   D122      -1.06939  -0.00001  -0.00128   0.00303   0.00176  -1.06763
   D123      -3.09479  -0.00003  -0.00079   0.00336   0.00257  -3.09222
   D124      -3.13755   0.00003  -0.00032   0.00343   0.00312  -3.13443
   D125       1.02331   0.00002  -0.00128   0.00327   0.00199   1.02531
   D126      -1.00209   0.00000  -0.00079   0.00360   0.00281  -0.99929
   D127       0.38459   0.00009  -0.00049   0.00199   0.00151   0.38610
   D128      -2.74964   0.00011  -0.00513   0.00653   0.00139  -2.74825
   D129       2.50583   0.00000   0.00033   0.00200   0.00233   2.50816
   D130      -0.62840   0.00003  -0.00431   0.00654   0.00222  -0.62618
   D131      -1.74477   0.00015  -0.00033   0.00281   0.00248  -1.74228
   D132       1.40419   0.00018  -0.00498   0.00735   0.00237   1.40655
   D133      -3.13244   0.00044   0.00380  -0.00482  -0.00100  -3.13345
   D134       0.00877  -0.00010  -0.00023  -0.00282  -0.00304   0.00573
   D135       0.00276   0.00042   0.00785  -0.00875  -0.00090   0.00186
   D136      -3.13921  -0.00012   0.00381  -0.00675  -0.00294   3.14104
   D137       3.13263  -0.00041  -0.00318   0.00392   0.00076   3.13339
   D138       0.00419  -0.00011   0.00058  -0.00095  -0.00037   0.00383
   D139      -0.00334  -0.00038  -0.00673   0.00741   0.00069  -0.00265
   D140      -3.13177  -0.00008  -0.00297   0.00254  -0.00044  -3.13221
   D141      -0.00118  -0.00030  -0.00617   0.00696   0.00079  -0.00039
   D142       3.04262  -0.00027  -0.01647   0.02864   0.01218   3.05480
   D143       3.14076   0.00019  -0.00252   0.00515   0.00264  -3.13979
   D144      -0.09863   0.00022  -0.01282   0.02683   0.01403  -0.08460
   D145       0.00276   0.00021   0.00317  -0.00339  -0.00022   0.00253
   D146      -3.11939   0.00022   0.00449  -0.00772  -0.00323  -3.12262
   D147       3.13121  -0.00009  -0.00059   0.00149   0.00091   3.13211
   D148       0.00906  -0.00008   0.00074  -0.00284  -0.00210   0.00696
   D149      -0.00098   0.00005   0.00179  -0.00213  -0.00034  -0.00131
   D150      -3.05133  -0.00004   0.01142  -0.02249  -0.01107  -3.06240
   D151       3.12140   0.00004   0.00048   0.00215   0.00263   3.12403
   D152       0.07105  -0.00005   0.01012  -0.01822  -0.00811   0.06294
   D153      -1.55668   0.00051   0.01015   0.01210   0.02223  -1.53445
   D154       0.14647   0.00045   0.01079   0.01226   0.02309   0.16956
   D155       1.64190   0.00002   0.00886   0.01090   0.01980   1.66170
   D156       3.09860  -0.00017   0.00679   0.01428   0.02104   3.11964
   D157       1.47265   0.00059  -0.00164   0.03710   0.03543   1.50807
   D158      -3.10739   0.00053  -0.00100   0.03726   0.03629  -3.07110
   D159      -1.61197   0.00011  -0.00293   0.03591   0.03300  -1.57896
   D160      -0.15526  -0.00008  -0.00500   0.03929   0.03424  -0.12102
   D161       0.03605  -0.00038   0.00049  -0.00484  -0.00443   0.03162
   D162      -2.48334  -0.00152   0.00841  -0.01717  -0.00882  -2.49216
   D163       1.69686  -0.00089   0.00573  -0.00195   0.00394   1.70079
   D164      -0.00594  -0.00067   0.00547  -0.00217   0.00336  -0.00258
   D165      -1.51285  -0.00023   0.00697  -0.00018   0.00687  -1.50598
   D166      -2.96741   0.00011   0.00930  -0.00299   0.00634  -2.96106
   D167      -0.65825  -0.00061   0.01623  -0.01666  -0.00041  -0.65867
   D168      -2.36105  -0.00039   0.01597  -0.01688  -0.00099  -2.36204
   D169       2.41522   0.00005   0.01747  -0.01489   0.00252   2.41775
   D170       0.96067   0.00039   0.01980  -0.01770   0.00199   0.96266
   D171       0.88779  -0.00183   0.00331  -0.00679  -0.00351   0.88428
   D172      -2.27694  -0.00111   0.00398  -0.00664  -0.00269  -2.27963
   D173       0.07030   0.00046   0.00211  -0.00139   0.00069   0.07099
   D174      -3.09846   0.00103   0.00198   0.00019   0.00215  -3.09630
   D175      -3.04917  -0.00023   0.00147  -0.00154  -0.00009  -3.04925
   D176       0.06526   0.00034   0.00135   0.00005   0.00138   0.06664
   D177      -1.15112  -0.00036   0.00016  -0.00065  -0.00049  -1.15161
   D178       0.89532  -0.00035   0.00007  -0.00046  -0.00039   0.89493
   D179       3.02183  -0.00037   0.00016  -0.00079  -0.00063   3.02120
   D180       1.96845   0.00037   0.00082  -0.00048   0.00034   1.96879
   D181      -2.26829   0.00038   0.00072  -0.00029   0.00043  -2.26785
   D182      -0.14178   0.00035   0.00082  -0.00062   0.00020  -0.14158
   D183       3.09195  -0.00106  -0.01231   0.00003  -0.01229   3.07967
   D184       1.39835  -0.00123  -0.01268   0.00187  -0.01081   1.38754
   D185      -1.64621  -0.00284  -0.01474  -0.00087  -0.01563  -1.66184
   D186      -0.18280   0.00087  -0.00619   0.00565  -0.00054  -0.18335
   D187      -1.44730   0.00120   0.00146  -0.00117   0.00028  -1.44702
   D188       0.57990   0.00073   0.00059   0.00067   0.00126   0.58116
   D189       2.65743   0.00096   0.00092   0.00090   0.00182   2.65925
   D190       1.72140   0.00063   0.00158  -0.00275  -0.00118   1.72022
   D191      -2.53459   0.00016   0.00072  -0.00090  -0.00020  -2.53479
   D192      -0.45706   0.00039   0.00105  -0.00067   0.00036  -0.45669
   D193       0.72224   0.00061  -0.00595   0.01979   0.01381   0.73605
   D194      -2.48659   0.00153   0.00317   0.04120   0.04437  -2.44222
   D195      -1.34759   0.00017  -0.00570   0.01777   0.01205  -1.33554
   D196       1.72676   0.00109   0.00342   0.03919   0.04261   1.76937
   D197       2.87766   0.00007  -0.00588   0.01767   0.01178   2.88944
   D198      -0.33117   0.00099   0.00325   0.03909   0.04234  -0.28883
   D199       0.98959  -0.00198   0.00317  -0.02159  -0.01844   0.97116
   D200      -2.07998  -0.00300  -0.00664  -0.04453  -0.05119  -2.13117
   D201       0.00785  -0.00095  -0.00546  -0.01528  -0.02073  -0.01288
   D202      -2.91826  -0.00179  -0.01224  -0.02729  -0.03951  -2.95778
   D203       3.08024  -0.00005   0.00392   0.00684   0.01075   3.09100
   D204       0.15413  -0.00089  -0.00286  -0.00516  -0.00803   0.14610
   D205       2.07302   0.00007   0.00402   0.00606   0.01009   2.08311
   D206      -2.65844   0.00002   0.00414   0.00553   0.00970  -2.64874
   D207       0.41737   0.00029  -0.00127   0.01187   0.01062   0.42799
   D208      -1.18432   0.00015   0.00168   0.00872   0.01039  -1.17393
   D209      -2.43396   0.00061   0.00073   0.01806   0.01879  -2.41517
   D210      -0.34329   0.00050   0.00019   0.01807   0.01826  -0.32502
   D211       1.73701   0.00039  -0.00072   0.01881   0.01809   1.75510
   D212       0.92040  -0.00018  -0.00596   0.00627   0.00031   0.92071
   D213       3.01107  -0.00029  -0.00650   0.00628  -0.00022   3.01085
   D214      -1.19182  -0.00040  -0.00741   0.00702  -0.00039  -1.19221
         Item               Value     Threshold  Converged?
 Maximum Force            0.006850     0.000450     NO 
 RMS     Force            0.000822     0.000300     NO 
 Maximum Displacement     0.388587     0.001800     NO 
 RMS     Displacement     0.055109     0.001200     NO 
 Predicted change in Energy=-9.086142D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.000125   -2.477714   -3.618909
      2          6           0       -3.280375   -1.104229   -3.669768
      3          6           0       -2.039761   -1.034142   -2.821499
      4          6           0       -1.650210   -0.174834   -1.803728
      5          7           0       -0.974965   -1.937023   -2.958554
      6          6           0        0.001096   -1.605733   -2.049380
      7          7           0       -0.375441   -0.536977   -1.333810
      8          6           0       -5.214992   -0.783150   -0.252054
      9          6           0       -5.794397    0.116089    0.861063
     10          6           0       -5.144425    1.520617    0.888056
     11          6           0       -3.644058    1.422317    1.141418
     12          8           0       -3.192430    0.801759    2.160773
     13          8           0       -2.840371    1.976898    0.228395
     14          6           0       -2.317054   -4.082299    2.979354
     15          6           0       -0.957144   -3.777805    3.642761
     16          6           0       -0.150949   -2.726917    2.923166
     17          6           0       -0.320955   -2.046943    1.726271
     18          7           0        1.033184   -2.199650    3.466857
     19          6           0        1.525837   -1.237878    2.618647
     20          7           0        0.726112   -1.125901    1.549611
     21          6           0        4.715426   -3.930608   -1.370199
     22          6           0        5.145126   -2.528627   -1.850615
     23          6           0        4.112911   -1.477408   -1.545056
     24          6           0        3.087039   -1.422704   -0.613778
     25          7           0        4.026651   -0.264450   -2.245631
     26          6           0        2.981580    0.470484   -1.739955
     27          7           0        2.396592   -0.211526   -0.747690
     28          1           0       -4.906838   -2.453313   -4.234433
     29          1           0       -4.290058   -2.729089   -2.592611
     30          1           0       -3.364789   -3.287631   -4.003336
     31          1           0       -3.965371   -0.320193   -3.329632
     32          1           0       -3.032499   -0.867608   -4.715769
     33          1           0       -2.199985    0.648700   -1.375321
     34          1           0       -0.940518   -2.712797   -3.606713
     35          1           0        0.926471   -2.145943   -1.943611
     36          1           0       -4.141128   -0.950165   -0.102109
     37          1           0       -5.357616   -0.323723   -1.240763
     38          1           0       -5.712692   -1.762333   -0.261051
     39          1           0       -6.878555    0.228143    0.719927
     40          1           0       -5.637447   -0.359907    1.836973
     41          1           0       -5.310810    2.048722   -0.057661
     42          1           0       -5.594548    2.115709    1.694987
     43          1           0       -2.941137   -3.182196    2.930831
     44          1           0       -2.856235   -4.840796    3.557583
     45          1           0       -2.186278   -4.467127    1.959978
     46          1           0       -1.134580   -3.443314    4.676141
     47          1           0       -0.371076   -4.707191    3.713116
     48          1           0       -1.122356   -2.128113    1.012105
     49          1           0        1.436588   -2.461879    4.357328
     50          1           0        2.395125   -0.629403    2.802836
     51          1           0        4.556919   -3.948334   -0.284985
     52          1           0        3.786880   -4.250526   -1.858224
     53          1           0        5.492510   -4.667317   -1.602414
     54          1           0        5.328880   -2.556626   -2.934753
     55          1           0        6.103416   -2.261667   -1.380787
     56          1           0        2.800742   -2.150907    0.124640
     57          1           0        4.628967    0.019451   -3.007829
     58          1           0        2.664555    1.437771   -2.091172
     59          8           0       -0.691997    1.195906    1.066602
     60          1           0       -1.078641    0.752391    1.856442
     61          1           0       -1.592778    1.633057    0.586987
     62          6           0        2.960545    2.527233    1.532366
     63          8           0        2.309318    1.446646    1.643440
     64          7           0        2.356802    3.704604    1.184947
     65          6           0        0.909167    3.824344    1.001265
     66          6           0        0.435191    3.380163   -0.389683
     67          8           0        0.915324    2.328673   -0.934483
     68          7           0       -0.529165    4.131547   -0.960608
     69          1           0        0.402799    3.145329    1.699221
     70          1           0        0.606155    4.854230    1.218122
     71          1           0        2.929696    4.531942    1.071105
     72          1           0       -0.887405    4.926498   -0.441359
     73          6           0       -1.265634    3.745529   -2.178401
     74          1           0       -1.383025    4.616620   -2.831260
     75          1           0       -0.697841    2.972346   -2.699568
     76          1           0       -2.245211    3.347510   -1.891325
     77          6           0        4.452761    2.581142    1.808446
     78          1           0        4.628922    2.380936    2.872035
     79          1           0        4.952982    1.792335    1.237416
     80          1           0        4.903673    3.546965    1.557981
     81         27           0        0.792126    0.393499    0.173279
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1007859      0.0751165      0.0682972
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5190.9136390116 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34327 LenP2D=  125596.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.38D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999930   -0.008323    0.004115    0.007398 Ang=  -1.36 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7587 S= 0.5043
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.43980850     A.U. after   66 cycles
            NFock= 66  Conv=0.27D-09     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7660 S= 0.5080
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7660,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34327 LenP2D=  125596.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000096606    0.000045339    0.000196453
      3        6          -0.000177727    0.000214005   -0.000590275
      4        6           0.000214598   -0.000372383    0.000777524
      5        7           0.000235486    0.000261411    0.000236849
      6        6           0.000037976    0.000256309   -0.000044083
      7        7          -0.001397720   -0.000103102    0.000718838
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000078137    0.000190782    0.000328115
     10        6           0.000213754   -0.000713962    0.000094008
     11        6           0.000046034   -0.000624875   -0.000356587
     12        8          -0.000246941    0.000171100    0.000005583
     13        8           0.001928079   -0.000709461   -0.000254576
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000038678    0.000008272    0.000061306
     16        6           0.000087521   -0.000008965   -0.000264321
     17        6           0.000055175    0.000053296    0.000061217
     18        7          -0.000006441   -0.000087850    0.000026798
     19        6          -0.000089834    0.000277030    0.000118144
     20        7           0.000244714    0.000211003   -0.000622326
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000089583    0.000070873    0.000030255
     23        6          -0.000082634   -0.000089465    0.000905006
     24        6           0.000539689   -0.000842663   -0.000576512
     25        7           0.000429080   -0.000164208   -0.000417998
     26        6           0.000128913    0.000242286   -0.000483657
     27        7           0.000762816    0.000453702    0.001048773
     28        1           0.000009645    0.000028614    0.000020390
     29        1          -0.000044190    0.000018235   -0.000024286
     30        1          -0.000030953    0.000053043    0.000075651
     31        1          -0.000011108    0.000144594   -0.000112572
     32        1           0.000015835   -0.000152736    0.000000492
     33        1          -0.000161309   -0.000246563   -0.000367020
     34        1           0.000015376   -0.000021753    0.000005901
     35        1          -0.000078747   -0.000020999    0.000129116
     36        1           0.000004627   -0.000032305    0.000125198
     37        1           0.000093039    0.000002885   -0.000098022
     38        1          -0.000022955    0.000007850   -0.000029056
     39        1          -0.000031940    0.000056817   -0.000046257
     40        1          -0.000038719   -0.000041007   -0.000090058
     41        1          -0.000068978    0.000120030    0.000006841
     42        1           0.000135699    0.000362201   -0.000085933
     43        1          -0.000006629    0.000007123   -0.000004804
     44        1           0.000000598    0.000002479    0.000012979
     45        1           0.000007392    0.000019088    0.000001386
     46        1           0.000033150    0.000048224   -0.000009769
     47        1          -0.000026943    0.000028046    0.000023915
     48        1           0.000026773   -0.000006172   -0.000000412
     49        1          -0.000004973   -0.000000555   -0.000009272
     50        1          -0.000053237   -0.000029892    0.000010616
     51        1           0.000046783   -0.000003155   -0.000002347
     52        1           0.000040603   -0.000058479    0.000036502
     53        1          -0.000005995    0.000003893   -0.000025977
     54        1           0.000092204    0.000033873   -0.000030158
     55        1          -0.000064529    0.000048518   -0.000036978
     56        1          -0.000049951    0.000116249    0.000028579
     57        1          -0.000005623    0.000069473    0.000045825
     58        1          -0.000137308    0.000159608    0.000185149
     59        8           0.000154141   -0.000462107   -0.001679097
     60        1          -0.000058581    0.000076435    0.000599530
     61        1          -0.002926543    0.000178806    0.001797938
     62        6          -0.000128898    0.000122079   -0.000424361
     63        8           0.000670295   -0.000031757    0.000181054
     64        7           0.000141698    0.000019723    0.000435734
     65        6          -0.000927539    0.000557246   -0.000536384
     66        6           0.002000007   -0.000984120    0.000668458
     67        8          -0.002073307    0.001320052   -0.000722430
     68        7          -0.000057390   -0.000215121    0.000492698
     69        1           0.000110826    0.000036563   -0.000169429
     70        1          -0.000065396    0.000074840   -0.000034776
     71        1           0.000010095   -0.000004810   -0.000005274
     72        1          -0.000028218    0.000076700   -0.000082247
     73        6           0.000122521    0.000244127   -0.000858477
     74        1          -0.000151932    0.000082373    0.000042305
     75        1          -0.000232919    0.000170530   -0.000174126
     76        1          -0.000328121    0.000391210    0.000363629
     77        6           0.000031314   -0.000065937   -0.000117237
     78        1           0.000000967    0.000005103    0.000016422
     79        1           0.000012526    0.000002158   -0.000027592
     80        1           0.000009424    0.000002691    0.000012099
     81       27           0.001285526   -0.001225333   -0.000456269
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002926543 RMS     0.000455589

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002248927 RMS     0.000344814
 Search for a local minimum.
 Step number   6 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6
 DE= -6.50D-04 DEPred=-9.09D-04 R= 7.16D-01
 TightC=F SS=  1.41D+00  RLast= 1.87D-01 DXNew= 8.4853D-01 5.6121D-01
 Trust test= 7.16D-01 RLast= 1.87D-01 DXMaxT set to 5.61D-01
 ITU=  1  0  0  1  1  0
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00230   0.00255
     Eigenvalues ---    0.00343   0.00415   0.00471   0.00527   0.00539
     Eigenvalues ---    0.00643   0.00689   0.00724   0.00770   0.00782
     Eigenvalues ---    0.01074   0.01157   0.01201   0.01252   0.01328
     Eigenvalues ---    0.01359   0.01369   0.01379   0.01401   0.01463
     Eigenvalues ---    0.01567   0.01614   0.01787   0.01813   0.01829
     Eigenvalues ---    0.01839   0.01856   0.01925   0.01927   0.01981
     Eigenvalues ---    0.02094   0.02118   0.02128   0.02254   0.02264
     Eigenvalues ---    0.02273   0.02276   0.02568   0.02657   0.02923
     Eigenvalues ---    0.03021   0.03290   0.03393   0.03585   0.03874
     Eigenvalues ---    0.03935   0.04018   0.04155   0.04393   0.04790
     Eigenvalues ---    0.05181   0.05268   0.05348   0.05366   0.05375
     Eigenvalues ---    0.05396   0.05405   0.05439   0.05472   0.05506
     Eigenvalues ---    0.05508   0.05515   0.05539   0.05725   0.06422
     Eigenvalues ---    0.06555   0.06679   0.06899   0.06921   0.07070
     Eigenvalues ---    0.07386   0.07464   0.07494   0.07648   0.08222
     Eigenvalues ---    0.08845   0.09065   0.09244   0.09335   0.09522
     Eigenvalues ---    0.09556   0.09602   0.10003   0.10432   0.10546
     Eigenvalues ---    0.11243   0.11609   0.12242   0.12288   0.12824
     Eigenvalues ---    0.12990   0.13005   0.13123   0.13959   0.14574
     Eigenvalues ---    0.15483   0.15820   0.15968   0.15981   0.15985
     Eigenvalues ---    0.15988   0.15995   0.15995   0.15996   0.15996
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16022   0.16052
     Eigenvalues ---    0.16735   0.17764   0.18601   0.20591   0.21275
     Eigenvalues ---    0.21459   0.21797   0.21910   0.22175   0.22430
     Eigenvalues ---    0.22744   0.22788   0.22949   0.23011   0.23436
     Eigenvalues ---    0.23563   0.24110   0.24427   0.24659   0.24785
     Eigenvalues ---    0.24966   0.25013   0.25197   0.27215   0.27679
     Eigenvalues ---    0.27816   0.27985   0.28099   0.28193   0.29278
     Eigenvalues ---    0.29635   0.30576   0.31380   0.31513   0.31677
     Eigenvalues ---    0.32136   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33749   0.33758   0.33760   0.33804
     Eigenvalues ---    0.33857   0.33959   0.33971   0.33981   0.34022
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34122   0.34164   0.34172   0.34173   0.34191
     Eigenvalues ---    0.34219   0.34234   0.34259   0.34283   0.34301
     Eigenvalues ---    0.34601   0.35020   0.35044   0.35968   0.36297
     Eigenvalues ---    0.36306   0.36315   0.36339   0.36366   0.39070
     Eigenvalues ---    0.39490   0.39798   0.42383   0.42508   0.42724
     Eigenvalues ---    0.45081   0.45159   0.45227   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45668   0.45699   0.48688   0.48706
     Eigenvalues ---    0.48850   0.49072   0.49208   0.54788   0.54978
     Eigenvalues ---    0.55111   0.55575   0.55842   0.71231   0.71506
     Eigenvalues ---    0.745651000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-1.61873051D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.76519    0.13785    0.09696
 Iteration  1 RMS(Cart)=  0.04495225 RMS(Int)=  0.00022555
 Iteration  2 RMS(Cart)=  0.00057278 RMS(Int)=  0.00002616
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00002616
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69439  -0.00021   0.00000   0.00000   0.00000  -7.69439
    Y1        4.79990   0.00023   0.00000   0.00000   0.00000   4.79990
    Z1        6.72647  -0.00002   0.00000   0.00000   0.00000   6.72647
    X8       -9.88377   0.00001   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00040   0.00000   0.00000   0.00000   1.69833
    Z8        0.27725   0.00013   0.00000   0.00000   0.00000   0.27725
   X14       -4.28474   0.00008   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00834   0.00025   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63736  -0.00001   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522   0.00018   0.00000   0.00000   0.00000   8.85522
   Y21        7.56513  -0.00025   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00004   0.00000   0.00000   0.00000   2.81228
    R1        2.93187  -0.00019  -0.00019  -0.00020  -0.00037   2.93150
    R2        2.07147   0.00000   0.00001  -0.00005  -0.00005   2.07141
    R3        2.07056   0.00004  -0.00002   0.00017   0.00016   2.07072
    R4        2.07646   0.00005   0.00002   0.00001   0.00004   2.07650
    R5        2.84314  -0.00011  -0.00034   0.00071   0.00039   2.84353
    R6        2.06977  -0.00006   0.00007  -0.00046  -0.00038   2.06939
    R7        2.08003   0.00004   0.00002   0.00004   0.00006   2.08009
    R8        2.62258   0.00004  -0.00012  -0.00025  -0.00037   2.62222
    R9        2.65085   0.00019  -0.00008   0.00084   0.00076   2.65161
   R10        2.65707   0.00001  -0.00010  -0.00013  -0.00022   2.65685
   R11        2.03880   0.00042   0.00005   0.00056   0.00062   2.03941
   R12        2.59729  -0.00015   0.00005   0.00001   0.00007   2.59735
   R13        1.91145  -0.00001   0.00003  -0.00013  -0.00011   1.91134
   R14        2.53256   0.00030   0.00000   0.00046   0.00045   2.53301
   R15        2.03471  -0.00009  -0.00004  -0.00006  -0.00011   2.03460
   R16        4.00885   0.00129  -0.00185   0.01303   0.01118   4.02004
   R17        2.91739   0.00014   0.00014   0.00046   0.00058   2.91797
   R18        2.07316  -0.00002   0.00006  -0.00030  -0.00022   2.07294
   R19        2.07780  -0.00010   0.00001  -0.00031  -0.00030   2.07750
   R20        2.07576   0.00002  -0.00001   0.00007   0.00006   2.07583
   R21        2.92504   0.00057   0.00001   0.00245   0.00245   2.92750
   R22        2.07687   0.00002   0.00002  -0.00004  -0.00002   2.07685
   R23        2.07320   0.00005  -0.00008   0.00043   0.00035   2.07355
   R24        2.88142  -0.00020   0.00025  -0.00144  -0.00117   2.88025
   R25        2.07092  -0.00004  -0.00003   0.00004   0.00000   2.07092
   R26        2.07688  -0.00018   0.00007  -0.00073  -0.00066   2.07622
   R27        2.41127   0.00011   0.00004  -0.00019  -0.00009   2.41117
   R28        2.52622   0.00021  -0.00016   0.00118   0.00105   2.52727
   R29        4.03675   0.00004   0.00076  -0.00270  -0.00192   4.03482
   R30        2.53766  -0.00180   0.00133  -0.01509  -0.01378   2.52388
   R31        2.91666   0.00004  -0.00011   0.00040   0.00026   2.91692
   R32        2.07183   0.00000   0.00000   0.00000   0.00001   2.07185
   R33        2.07042  -0.00001   0.00000  -0.00003  -0.00002   2.07040
   R34        2.07382   0.00001   0.00001  -0.00001  -0.00001   2.07380
   R35        2.84850  -0.00008  -0.00008  -0.00076  -0.00084   2.84765
   R36        2.07977  -0.00001   0.00003  -0.00014  -0.00011   2.07966
   R37        2.08057   0.00001   0.00001  -0.00001   0.00000   2.08057
   R38        2.62109  -0.00008   0.00007  -0.00117  -0.00109   2.62000
   R39        2.65625  -0.00002  -0.00016   0.00068   0.00051   2.65676
   R40        2.65631  -0.00016  -0.00004  -0.00096  -0.00099   2.65532
   R41        2.03430  -0.00002   0.00002  -0.00015  -0.00013   2.03417
   R42        2.59600   0.00006   0.00011   0.00001   0.00011   2.59611
   R43        1.91268   0.00001   0.00000   0.00000   0.00001   1.91268
   R44        2.53176  -0.00009  -0.00010   0.00037   0.00027   2.53203
   R45        2.03515  -0.00003  -0.00013   0.00045   0.00032   2.03546
   R46        3.87612   0.00059  -0.00050  -0.00115  -0.00164   3.87447
   R47        2.91593   0.00019  -0.00016   0.00157   0.00142   2.91735
   R48        2.07279   0.00000   0.00001  -0.00004  -0.00004   2.07275
   R49        2.07243  -0.00004   0.00002  -0.00014  -0.00012   2.07231
   R50        2.07054  -0.00001  -0.00003   0.00009   0.00006   2.07060
   R51        2.84333   0.00014  -0.00005   0.00055   0.00050   2.84383
   R52        2.07862  -0.00002   0.00003  -0.00015  -0.00012   2.07849
   R53        2.07898  -0.00005   0.00006  -0.00037  -0.00031   2.07867
   R54        2.62031   0.00019   0.00029  -0.00129  -0.00101   2.61930
   R55        2.65203  -0.00027  -0.00022   0.00057   0.00035   2.65238
   R56        2.64670  -0.00020  -0.00005  -0.00047  -0.00051   2.64619
   R57        2.03311   0.00007   0.00010  -0.00031  -0.00021   2.03289
   R58        2.59658   0.00023   0.00016   0.00000   0.00016   2.59674
   R59        1.91258   0.00001   0.00000   0.00000   0.00000   1.91258
   R60        2.52965  -0.00014  -0.00027   0.00096   0.00069   2.53034
   R61        2.03486  -0.00005  -0.00028   0.00099   0.00071   2.03557
   R62        3.67820   0.00162  -0.00708   0.02951   0.02243   3.70063
   R63        1.86121  -0.00050   0.00002  -0.00086  -0.00087   1.86033
   R64        2.09797   0.00147  -0.00123   0.00901   0.00774   2.10571
   R65        3.60760   0.00101  -0.00554   0.02255   0.01702   3.62462
   R66        2.39340  -0.00001  -0.00002  -0.00010  -0.00011   2.39329
   R67        2.58513   0.00035   0.00004   0.00002   0.00006   2.58520
   R68        2.86954   0.00007   0.00005  -0.00002   0.00003   2.86957
   R69        4.46086   0.00035  -0.00039   0.00484   0.00446   4.46532
   R70        2.76684   0.00034   0.00000   0.00037   0.00037   2.76721
   R71        1.91382   0.00001   0.00000   0.00002   0.00002   1.91383
   R72        2.90101   0.00018   0.00000   0.00050   0.00049   2.90150
   R73        2.07407   0.00008   0.00008  -0.00016  -0.00009   2.07398
   R74        2.06967  -0.00004  -0.00002   0.00000  -0.00002   2.06964
   R75        2.41483  -0.00073  -0.00012   0.00005  -0.00007   2.41476
   R76        2.54974  -0.00002   0.00008  -0.00036  -0.00028   2.54946
   R77        4.22015  -0.00225   0.00279  -0.03464  -0.03185   4.18830
   R78        1.91777  -0.00001   0.00004  -0.00019  -0.00015   1.91762
   R79        2.78657   0.00001   0.00024  -0.00095  -0.00071   2.78586
   R80        2.06906  -0.00002  -0.00005   0.00020   0.00015   2.06921
   R81        2.06302  -0.00009   0.00001  -0.00026  -0.00024   2.06278
   R82        2.07044   0.00034   0.00011   0.00017   0.00029   2.07072
   R83        2.07210  -0.00001  -0.00001   0.00000  -0.00001   2.07210
   R84        2.06881  -0.00001  -0.00002   0.00005   0.00003   2.06884
   R85        2.06912   0.00000   0.00001  -0.00004  -0.00003   2.06909
    A1        1.92369   0.00000  -0.00023   0.00076   0.00053   1.92422
    A2        1.93538   0.00003   0.00002   0.00027   0.00028   1.93567
    A3        1.95284   0.00005   0.00001   0.00021   0.00022   1.95306
    A4        1.88829  -0.00002   0.00006  -0.00037  -0.00030   1.88799
    A5        1.87362  -0.00006   0.00014  -0.00114  -0.00099   1.87264
    A6        1.88767  -0.00001   0.00001   0.00019   0.00020   1.88787
    A7        1.98810   0.00009  -0.00020   0.00043   0.00026   1.98836
    A8        1.91070  -0.00002   0.00005  -0.00170  -0.00166   1.90904
    A9        1.90279  -0.00001   0.00021   0.00097   0.00117   1.90396
   A10        1.88312  -0.00005  -0.00017  -0.00028  -0.00046   1.88266
   A11        1.91780  -0.00004  -0.00001   0.00085   0.00083   1.91863
   A12        1.85675   0.00003   0.00015  -0.00036  -0.00021   1.85654
   A13        2.31011  -0.00001  -0.00042   0.00017  -0.00026   2.30985
   A14        2.14224  -0.00022   0.00021  -0.00003   0.00020   2.14244
   A15        1.83083   0.00023   0.00020  -0.00015   0.00004   1.83088
   A16        1.91783  -0.00020  -0.00006  -0.00004  -0.00010   1.91773
   A17        2.24056   0.00025  -0.00019   0.00144   0.00123   2.24180
   A18        2.12455  -0.00005   0.00026  -0.00160  -0.00136   2.12319
   A19        1.89577  -0.00015  -0.00023   0.00032   0.00009   1.89587
   A20        2.19211   0.00008   0.00006   0.00012   0.00018   2.19229
   A21        2.19514   0.00007   0.00015  -0.00039  -0.00024   2.19490
   A22        1.92399   0.00003   0.00012  -0.00067  -0.00056   1.92343
   A23        2.15842  -0.00012  -0.00002  -0.00045  -0.00047   2.15795
   A24        2.20077   0.00009  -0.00010   0.00111   0.00101   2.20179
   A25        1.85634   0.00008  -0.00006   0.00060   0.00054   1.85687
   A26        2.24394   0.00008  -0.00065   0.00044  -0.00024   2.24370
   A27        2.18276  -0.00017   0.00071  -0.00112  -0.00039   2.18236
   A28        1.93638   0.00013  -0.00002   0.00077   0.00075   1.93713
   A29        1.93508  -0.00003   0.00002  -0.00037  -0.00035   1.93474
   A30        1.93381  -0.00005   0.00020  -0.00081  -0.00061   1.93320
   A31        1.88966  -0.00010  -0.00001  -0.00074  -0.00075   1.88890
   A32        1.88486   0.00000  -0.00012   0.00067   0.00054   1.88539
   A33        1.88214   0.00005  -0.00007   0.00050   0.00043   1.88257
   A34        1.96440   0.00060  -0.00004   0.00436   0.00432   1.96872
   A35        1.91455  -0.00012  -0.00002   0.00024   0.00021   1.91475
   A36        1.91236  -0.00020   0.00005  -0.00170  -0.00164   1.91072
   A37        1.90070  -0.00014   0.00026  -0.00096  -0.00070   1.90000
   A38        1.89453  -0.00024  -0.00026  -0.00083  -0.00109   1.89344
   A39        1.87506   0.00006   0.00001  -0.00137  -0.00136   1.87370
   A40        1.93648  -0.00031   0.00077  -0.00387  -0.00305   1.93344
   A41        1.93742   0.00013  -0.00010   0.00171   0.00159   1.93901
   A42        1.90938  -0.00016   0.00029  -0.00386  -0.00358   1.90579
   A43        1.90060   0.00014  -0.00030   0.00276   0.00245   1.90305
   A44        1.89221   0.00012  -0.00032   0.00013  -0.00023   1.89199
   A45        1.88651   0.00010  -0.00038   0.00331   0.00294   1.88944
   A46        2.10874  -0.00046   0.00039  -0.00306  -0.00275   2.10599
   A47        2.03906   0.00027  -0.00004   0.00126   0.00110   2.04016
   A48        2.13481   0.00018  -0.00044   0.00134   0.00104   2.13585
   A49        1.82106   0.00003   0.00035  -0.00192  -0.00132   1.81975
   A50        1.84412  -0.00059  -0.00164   0.00272   0.00125   1.84537
   A51        1.93756   0.00001  -0.00002   0.00017   0.00016   1.93772
   A52        1.92127   0.00001  -0.00020   0.00074   0.00055   1.92182
   A53        1.94276  -0.00001   0.00012  -0.00053  -0.00039   1.94236
   A54        1.88767  -0.00001  -0.00007   0.00029   0.00021   1.88787
   A55        1.89085   0.00001   0.00006  -0.00018  -0.00013   1.89072
   A56        1.88190  -0.00001   0.00010  -0.00050  -0.00040   1.88150
   A57        1.98623  -0.00033   0.00016  -0.00463  -0.00447   1.98176
   A58        1.89810   0.00002  -0.00010   0.00105   0.00096   1.89906
   A59        1.90704   0.00014   0.00008   0.00075   0.00082   1.90786
   A60        1.89926   0.00012  -0.00016   0.00154   0.00138   1.90063
   A61        1.91167   0.00011  -0.00015   0.00172   0.00156   1.91324
   A62        1.85707  -0.00005   0.00018  -0.00014   0.00004   1.85710
   A63        2.32977  -0.00043   0.00048  -0.00539  -0.00489   2.32488
   A64        2.12637   0.00045  -0.00045   0.00505   0.00458   2.13095
   A65        1.82672  -0.00003  -0.00004   0.00035   0.00031   1.82702
   A66        1.91599   0.00010   0.00013  -0.00015  -0.00003   1.91596
   A67        2.24818  -0.00003   0.00007  -0.00041  -0.00034   2.24784
   A68        2.11831  -0.00007  -0.00021   0.00047   0.00026   2.11857
   A69        1.90277  -0.00008  -0.00007  -0.00026  -0.00033   1.90244
   A70        2.18814   0.00003   0.00001   0.00013   0.00014   2.18828
   A71        2.19158   0.00004   0.00007  -0.00004   0.00003   2.19161
   A72        1.91466   0.00004   0.00015  -0.00071  -0.00055   1.91411
   A73        2.18882   0.00001   0.00013  -0.00036  -0.00024   2.18858
   A74        2.17860  -0.00005  -0.00023   0.00071   0.00047   2.17907
   A75        1.86460  -0.00004  -0.00017   0.00074   0.00057   1.86517
   A76        2.20641  -0.00051   0.00018  -0.00458  -0.00434   2.20207
   A77        2.18722   0.00053  -0.00011   0.00395   0.00379   2.19101
   A78        1.94224  -0.00001   0.00004  -0.00020  -0.00015   1.94209
   A79        1.94151  -0.00009   0.00017  -0.00104  -0.00089   1.94062
   A80        1.92561   0.00004  -0.00021   0.00100   0.00079   1.92640
   A81        1.88936   0.00006  -0.00004   0.00050   0.00047   1.88983
   A82        1.87686  -0.00002   0.00006  -0.00038  -0.00031   1.87654
   A83        1.88603   0.00002  -0.00002   0.00014   0.00012   1.88615
   A84        1.96115  -0.00008   0.00046  -0.00245  -0.00198   1.95918
   A85        1.90737  -0.00008  -0.00013   0.00021   0.00009   1.90746
   A86        1.90719   0.00007   0.00008  -0.00018  -0.00011   1.90708
   A87        1.90980   0.00010  -0.00019   0.00151   0.00132   1.91112
   A88        1.91910   0.00001  -0.00033   0.00131   0.00098   1.92008
   A89        1.85624  -0.00001   0.00008  -0.00029  -0.00021   1.85602
   A90        2.30704  -0.00037   0.00105  -0.00614  -0.00510   2.30194
   A91        2.14676   0.00051  -0.00082   0.00581   0.00500   2.15176
   A92        1.82937  -0.00013  -0.00023   0.00032   0.00009   1.82946
   A93        1.91200   0.00028   0.00024   0.00018   0.00041   1.91241
   A94        2.25381  -0.00019   0.00027  -0.00180  -0.00157   2.25224
   A95        2.11736  -0.00010  -0.00051   0.00158   0.00103   2.11839
   A96        1.90215  -0.00010  -0.00002  -0.00018  -0.00022   1.90193
   A97        2.19175   0.00000  -0.00015   0.00045   0.00029   2.19203
   A98        2.18922   0.00010   0.00015  -0.00035  -0.00021   2.18901
   A99        1.90992   0.00024   0.00025  -0.00051  -0.00025   1.90967
   A100       2.19489  -0.00015  -0.00004  -0.00015  -0.00020   2.19469
   A101       2.17825  -0.00009  -0.00022   0.00065   0.00043   2.17868
   A102       1.87133  -0.00030  -0.00027   0.00016  -0.00013   1.87119
   A103       2.25226  -0.00008  -0.00036   0.00016  -0.00029   2.25197
   A104       2.15627   0.00038   0.00016   0.00177   0.00190   2.15817
   A105       1.77751   0.00021  -0.00127   0.00414   0.00285   1.78036
   A106       2.08423   0.00042   0.00035  -0.00137  -0.00107   2.08317
   A107       2.20696  -0.00072  -0.00113  -0.00118  -0.00221   2.20475
   A108       2.08553  -0.00042  -0.00068   0.00060  -0.00005   2.08547
   A109       2.12898  -0.00062  -0.00032  -0.00036  -0.00069   2.12829
   A110       2.11721   0.00036   0.00012   0.00052   0.00065   2.11786
   A111       2.03680   0.00026   0.00020  -0.00013   0.00007   2.03686
   A112       2.28696  -0.00017  -0.00022  -0.00077  -0.00100   2.28596
   A113       2.13958  -0.00055  -0.00009  -0.00134  -0.00145   2.13813
   A114       2.07371   0.00026   0.00006   0.00053   0.00060   2.07432
   A115       2.06962   0.00028   0.00002   0.00075   0.00078   2.07040
   A116       1.97716   0.00012   0.00017  -0.00089  -0.00071   1.97645
   A117       1.90264  -0.00042  -0.00032  -0.00047  -0.00080   1.90184
   A118       1.90245   0.00026   0.00017   0.00042   0.00059   1.90305
   A119       1.82837   0.00029  -0.00027   0.00202   0.00174   1.83011
   A120       1.94557  -0.00023   0.00019  -0.00062  -0.00043   1.94514
   A121       1.90519  -0.00002   0.00003  -0.00043  -0.00040   1.90480
   A122       2.10408   0.00035  -0.00044   0.00283   0.00229   2.10637
   A123       2.02966   0.00076   0.00016   0.00104   0.00113   2.03079
   A124       2.14882  -0.00114   0.00004  -0.00457  -0.00460   2.14422
   A125       2.07239  -0.00083  -0.00219   0.00597   0.00377   2.07616
   A126       2.06238   0.00050   0.00010  -0.00044  -0.00037   2.06201
   A127       2.16594  -0.00106  -0.00055  -0.00212  -0.00270   2.16324
   A128       2.03903   0.00046  -0.00002   0.00027   0.00022   2.03924
   A129       1.91528   0.00018  -0.00010   0.00171   0.00160   1.91689
   A130       1.89642  -0.00011  -0.00003  -0.00066  -0.00069   1.89572
   A131       1.90207   0.00063   0.00030   0.00147   0.00177   1.90384
   A132       1.91195   0.00003   0.00006   0.00016   0.00022   1.91217
   A133       1.92772  -0.00028   0.00006  -0.00082  -0.00077   1.92695
   A134       1.91007  -0.00046  -0.00028  -0.00186  -0.00214   1.90793
   A135       1.90471   0.00000   0.00001  -0.00008  -0.00007   1.90465
   A136       1.90562   0.00003  -0.00004   0.00034   0.00029   1.90591
   A137       1.97623   0.00001   0.00008  -0.00029  -0.00021   1.97602
   A138       1.87651  -0.00002  -0.00002  -0.00006  -0.00009   1.87643
   A139       1.89313   0.00000  -0.00008   0.00033   0.00025   1.89338
   A140       1.90507  -0.00001   0.00004  -0.00022  -0.00018   1.90489
   A141       1.70528   0.00046  -0.00005   0.00120   0.00116   1.70644
   A142       1.55200   0.00017   0.00010   0.00299   0.00313   1.55513
   A143       1.65984  -0.00033   0.00154  -0.01447  -0.01293   1.64691
   A144       1.62887  -0.00093   0.00057  -0.01218  -0.01164   1.61723
   A145       1.68481   0.00016   0.00042  -0.00097  -0.00059   1.68422
   A146       1.54313   0.00063   0.00011  -0.00217  -0.00203   1.54110
   A147       1.50401   0.00006   0.00042   0.00323   0.00364   1.50765
   A148       1.47420  -0.00011  -0.00070   0.00392   0.00321   1.47741
   A149       1.55997   0.00073   0.00064   0.00758   0.00823   1.56820
   A150       1.59151   0.00017  -0.00102   0.00737   0.00635   1.59785
   A151       1.48146  -0.00147  -0.00151  -0.00162  -0.00321   1.47825
   A152       1.45743   0.00050  -0.00074   0.00765   0.00690   1.46433
   A153       3.17477   0.00091   0.01066   0.02061   0.03127   3.20604
   A154       3.20929   0.00052   0.00037   0.00443   0.00480   3.21409
   A155       3.33415  -0.00048   0.00051  -0.01097  -0.01048   3.32367
   A156       3.21183  -0.00016   0.00164  -0.01148  -0.00980   3.20204
   A157       3.38834  -0.00090  -0.00633  -0.00018  -0.00652   3.38182
   A158       3.03285   0.00012  -0.00054   0.00747   0.00695   3.03980
   A159       3.04101  -0.00093  -0.00108  -0.00742  -0.00843   3.03258
   A160       3.23817   0.00082   0.00075  -0.00461  -0.00388   3.23428
    D1        3.11504   0.00001  -0.00007  -0.00222  -0.00229   3.11274
    D2        1.00523   0.00002   0.00025  -0.00092  -0.00067   1.00456
    D3       -1.01937   0.00000  -0.00007  -0.00009  -0.00015  -1.01952
    D4        1.02449   0.00001   0.00000  -0.00243  -0.00244   1.02205
    D5       -1.08532   0.00002   0.00032  -0.00113  -0.00082  -1.08614
    D6       -3.10991   0.00001   0.00000  -0.00030  -0.00030  -3.11021
    D7       -1.08471  -0.00003  -0.00004  -0.00301  -0.00304  -1.08776
    D8        3.08867  -0.00002   0.00029  -0.00171  -0.00142   3.08725
    D9        1.06407  -0.00004  -0.00003  -0.00088  -0.00090   1.06317
   D10       -2.17047  -0.00023   0.00517  -0.02494  -0.01977  -2.19023
   D11        0.97161  -0.00008   0.00466  -0.01693  -0.01227   0.95934
   D12       -0.04533  -0.00022   0.00498  -0.02703  -0.02205  -0.06738
   D13        3.09675  -0.00007   0.00446  -0.01901  -0.01455   3.08220
   D14        1.97213  -0.00024   0.00505  -0.02716  -0.02211   1.95002
   D15       -1.16897  -0.00009   0.00454  -0.01915  -0.01461  -1.18358
   D16       -3.13544   0.00012  -0.00100   0.00205   0.00106  -3.13438
   D17        0.02976   0.00010  -0.00176   0.01215   0.01040   0.04016
   D18        0.00573  -0.00001  -0.00055  -0.00492  -0.00547   0.00026
   D19       -3.11226  -0.00003  -0.00131   0.00518   0.00387  -3.10839
   D20        3.13835  -0.00006   0.00154  -0.00656  -0.00503   3.13332
   D21       -0.02203  -0.00006   0.00065  -0.00361  -0.00296  -0.02499
   D22       -0.00287   0.00005   0.00115  -0.00043   0.00071  -0.00216
   D23        3.11993   0.00006   0.00026   0.00252   0.00278   3.12271
   D24       -0.00651  -0.00004  -0.00025   0.00853   0.00827   0.00176
   D25        3.11688  -0.00019  -0.00017   0.00342   0.00324   3.12012
   D26        3.11332  -0.00002   0.00044  -0.00073  -0.00028   3.11305
   D27       -0.04647  -0.00017   0.00052  -0.00584  -0.00531  -0.05178
   D28       -0.00113  -0.00008  -0.00137   0.00591   0.00454   0.00341
   D29        3.13661   0.00006  -0.00056   0.00183   0.00128   3.13789
   D30       -3.12389  -0.00009  -0.00048   0.00295   0.00246  -3.12143
   D31        0.01385   0.00005   0.00033  -0.00113  -0.00080   0.01305
   D32        0.00461   0.00008   0.00099  -0.00875  -0.00776  -0.00315
   D33       -3.11960   0.00022   0.00094  -0.00389  -0.00295  -3.12255
   D34       -3.13302  -0.00007   0.00016  -0.00455  -0.00439  -3.13741
   D35        0.02596   0.00007   0.00011   0.00031   0.00042   0.02638
   D36        1.97157  -0.00001  -0.00004   0.02777   0.02776   1.99932
   D37       -2.62831   0.00017   0.00040   0.02719   0.02758  -2.60072
   D38        0.41671  -0.00064  -0.00035   0.03180   0.03146   0.44818
   D39       -1.06945   0.00093   0.00103   0.03519   0.03619  -1.03326
   D40       -1.19136  -0.00018   0.00004   0.02180   0.02186  -1.16949
   D41        0.49195   0.00000   0.00048   0.02122   0.02169   0.51364
   D42       -2.74621  -0.00082  -0.00027   0.02583   0.02557  -2.72064
   D43        2.05081   0.00076   0.00111   0.02922   0.03030   2.08111
   D44        1.07228  -0.00010  -0.00079   0.00059  -0.00019   1.07209
   D45       -3.09182   0.00005  -0.00050   0.00247   0.00198  -3.08984
   D46       -1.03741  -0.00006  -0.00046  -0.00006  -0.00052  -1.03794
   D47       -1.02813  -0.00004  -0.00077   0.00126   0.00049  -1.02764
   D48        1.09095   0.00011  -0.00048   0.00313   0.00266   1.09361
   D49       -3.13783   0.00000  -0.00045   0.00060   0.00016  -3.13767
   D50       -3.11738  -0.00005  -0.00082   0.00141   0.00058  -3.11681
   D51       -0.99830   0.00010  -0.00053   0.00328   0.00274  -0.99556
   D52        1.05611  -0.00001  -0.00050   0.00075   0.00024   1.05635
   D53       -1.05661   0.00006   0.00163   0.01343   0.01504  -1.04157
   D54        1.05929   0.00011   0.00170   0.01546   0.01715   1.07644
   D55        3.13969   0.00021   0.00135   0.01814   0.01948  -3.12402
   D56        3.09962  -0.00010   0.00149   0.01092   0.01241   3.11203
   D57       -1.06766  -0.00005   0.00157   0.01295   0.01452  -1.05314
   D58        1.01274   0.00005   0.00122   0.01563   0.01684   1.02959
   D59        1.06327   0.00004   0.00148   0.01354   0.01501   1.07828
   D60       -3.10401   0.00009   0.00156   0.01556   0.01712  -3.08689
   D61       -1.02361   0.00019   0.00121   0.01825   0.01945  -1.00416
   D62       -0.95694   0.00032   0.00896  -0.00338   0.00556  -0.95138
   D63        2.14920   0.00010   0.00769  -0.01770  -0.00999   2.13921
   D64       -3.09436   0.00027   0.00879  -0.00485   0.00391  -3.09045
   D65        0.01178   0.00005   0.00752  -0.01917  -0.01164   0.00014
   D66        1.14018   0.00001   0.00959  -0.01039  -0.00083   1.13935
   D67       -2.03687  -0.00021   0.00831  -0.02471  -0.01638  -2.05324
   D68        3.00810  -0.00015   0.00176  -0.01100  -0.00916   2.99895
   D69       -0.09605   0.00008   0.00308   0.00413   0.00727  -0.08879
   D70       -3.02326   0.00075   0.00742   0.01492   0.02240  -3.00087
   D71        0.08230   0.00051   0.00615   0.00028   0.00648   0.08878
   D72        0.04004  -0.00030  -0.01004   0.01106   0.00103   0.04107
   D73       -0.05459  -0.00019  -0.00660   0.01463   0.00803  -0.04655
   D74        2.32091   0.00077  -0.00356   0.02385   0.02047   2.34138
   D75       -1.03807   0.00002  -0.00115   0.00482   0.00366  -1.03440
   D76        1.08205  -0.00003  -0.00132   0.00446   0.00313   1.08518
   D77        3.10240   0.00000  -0.00112   0.00527   0.00415   3.10655
   D78       -3.12766   0.00002  -0.00093   0.00387   0.00295  -3.12471
   D79       -1.00754  -0.00003  -0.00110   0.00350   0.00242  -1.00512
   D80        1.01281   0.00000  -0.00090   0.00432   0.00343   1.01625
   D81        1.06982   0.00003  -0.00100   0.00435   0.00334   1.07316
   D82       -3.09325  -0.00002  -0.00117   0.00398   0.00281  -3.09044
   D83       -1.07290   0.00001  -0.00097   0.00480   0.00383  -1.06907
   D84       -0.10843  -0.00013   0.00160  -0.01374  -0.01212  -0.12056
   D85        3.00088  -0.00018   0.00114  -0.01332  -0.01215   2.98873
   D86       -2.22791  -0.00003   0.00174  -0.01310  -0.01136  -2.23927
   D87        0.88141  -0.00007   0.00128  -0.01268  -0.01138   0.87002
   D88        2.03174  -0.00009   0.00170  -0.01474  -0.01304   2.01871
   D89       -1.14213  -0.00013   0.00124  -0.01431  -0.01306  -1.15519
   D90        3.10752  -0.00018  -0.00009  -0.00460  -0.00467   3.10286
   D91        0.00670  -0.00003   0.00026  -0.00203  -0.00177   0.00493
   D92       -0.00572  -0.00015   0.00032  -0.00506  -0.00472  -0.01045
   D93       -3.10655   0.00000   0.00067  -0.00249  -0.00183  -3.10837
   D94       -3.10834   0.00016   0.00009   0.00347   0.00354  -3.10479
   D95       -0.00514   0.00004   0.00059  -0.00117  -0.00058  -0.00572
   D96        0.00905   0.00011  -0.00024   0.00366   0.00341   0.01246
   D97        3.11225   0.00000   0.00026  -0.00098  -0.00071   3.11153
   D98        0.00030   0.00013  -0.00029   0.00466   0.00436   0.00467
   D99       -2.91188   0.00012   0.00022   0.00344   0.00364  -2.90825
   D100       3.10469   0.00000  -0.00060   0.00229   0.00170   3.10639
   D101       0.19250  -0.00002  -0.00009   0.00107   0.00098   0.19348
   D102      -0.00933  -0.00004   0.00007  -0.00089  -0.00082  -0.01015
   D103       3.08370  -0.00013   0.00137  -0.00884  -0.00746   3.07624
   D104      -3.11243   0.00008  -0.00043   0.00376   0.00331  -3.10912
   D105      -0.01940  -0.00002   0.00086  -0.00420  -0.00333  -0.02273
   D106       0.00552  -0.00006   0.00013  -0.00225  -0.00212   0.00341
   D107       2.92093  -0.00021  -0.00032  -0.00246  -0.00276   2.91817
   D108      -3.08785   0.00004  -0.00117   0.00568   0.00451  -3.08335
   D109      -0.17245  -0.00012  -0.00162   0.00546   0.00387  -0.16858
   D110      -0.53087   0.00001  -0.00337   0.01276   0.00942  -0.52145
   D111      -2.09807  -0.00023  -0.00352   0.00972   0.00619  -2.09188
   D112       1.12606  -0.00024  -0.00180  -0.00215  -0.00392   1.12213
   D113       2.71947  -0.00011  -0.00284   0.00529   0.00246   2.72193
   D114       2.88074   0.00010  -0.00278   0.01202   0.00925   2.88999
   D115       1.31354  -0.00014  -0.00293   0.00898   0.00602   1.31957
   D116      -1.74552  -0.00015  -0.00121  -0.00289  -0.00409  -1.74961
   D117      -0.15211  -0.00002  -0.00225   0.00455   0.00230  -0.14981
   D118      -1.05252   0.00000  -0.00085   0.00359   0.00275  -1.04977
   D119       3.10722  -0.00002  -0.00083   0.00315   0.00233   3.10955
   D120       1.08263   0.00000  -0.00090   0.00348   0.00259   1.08522
   D121       1.05582   0.00001  -0.00075   0.00338   0.00263   1.05845
   D122      -1.06763  -0.00001  -0.00073   0.00294   0.00221  -1.06542
   D123      -3.09222   0.00001  -0.00080   0.00328   0.00248  -3.08974
   D124      -3.13443   0.00001  -0.00081   0.00354   0.00273  -3.13171
   D125       1.02531  -0.00001  -0.00079   0.00310   0.00230   1.02761
   D126      -0.99929   0.00001  -0.00086   0.00343   0.00257  -0.99672
   D127       0.38610   0.00016  -0.00047   0.01190   0.01141   0.39751
   D128      -2.74825   0.00013  -0.00160   0.01310   0.01149  -2.73676
   D129       2.50816   0.00008  -0.00047   0.01159   0.01112   2.51929
   D130      -0.62618   0.00004  -0.00159   0.01280   0.01120  -0.61498
   D131      -1.74228   0.00012  -0.00067   0.01287   0.01220  -1.73009
   D132       1.40655   0.00009  -0.00179   0.01407   0.01228   1.41883
   D133      -3.13345   0.00038   0.00118   0.01040   0.01157  -3.12188
   D134       0.00573  -0.00002   0.00066  -0.00464  -0.00397   0.00176
   D135       0.00186   0.00041   0.00215   0.00938   0.01152   0.01338
   D136       3.14104   0.00001   0.00163  -0.00566  -0.00402   3.13702
   D137       3.13339  -0.00034  -0.00097  -0.00924  -0.01018   3.12320
   D138       0.00383  -0.00001   0.00023  -0.00120  -0.00096   0.00287
   D139      -0.00265  -0.00036  -0.00183  -0.00828  -0.01010  -0.01275
   D140      -3.13221  -0.00004  -0.00063  -0.00024  -0.00087  -3.13308
   D141      -0.00039  -0.00031  -0.00172  -0.00714  -0.00885  -0.00924
   D142       3.05480  -0.00024  -0.00694   0.02003   0.01307   3.06787
   D143      -3.13979   0.00005  -0.00124   0.00652   0.00529  -3.13450
   D144      -0.08460   0.00012  -0.00647   0.03368   0.02721  -0.05739
   D145       0.00253   0.00019   0.00084   0.00418   0.00500   0.00754
   D146      -3.12262   0.00031   0.00187   0.00455   0.00640  -3.11621
   D147       3.13211  -0.00014  -0.00036  -0.00385  -0.00420   3.12792
   D148       0.00696  -0.00001   0.00068  -0.00348  -0.00280   0.00416
   D149      -0.00131   0.00007   0.00052   0.00175   0.00226   0.00095
   D150      -3.06240   0.00003   0.00543  -0.02347  -0.01806  -3.08047
   D151       3.12403  -0.00006  -0.00050   0.00137   0.00088   3.12490
   D152       0.06294  -0.00010   0.00441  -0.02385  -0.01945   0.04349
   D153      -1.53445  -0.00046  -0.00270   0.00548   0.00277  -1.53169
   D154       0.16956   0.00001  -0.00275   0.00704   0.00428   0.17385
   D155       1.66170   0.00005  -0.00245   0.01089   0.00842   1.67011
   D156       3.11964   0.00048  -0.00326   0.01785   0.01458   3.13422
   D157       1.50807  -0.00042  -0.00873   0.03654   0.02781   1.53589
   D158      -3.07110   0.00006  -0.00877   0.03810   0.02933  -3.04176
   D159      -1.57896   0.00009  -0.00848   0.04195   0.03346  -1.54550
   D160      -0.12102   0.00053  -0.00928   0.04890   0.03962  -0.08139
   D161       0.03162  -0.00040   0.00116  -0.02455  -0.02333   0.00829
   D162      -2.49216   0.00002   0.00415  -0.02629  -0.02211  -2.51427
   D163       1.70079   0.00024   0.00050  -0.00979  -0.00931   1.69149
   D164      -0.00258  -0.00028   0.00057  -0.01104  -0.01054  -0.01312
   D165      -1.50598  -0.00035   0.00011  -0.01401  -0.01393  -1.51991
   D166      -2.96106  -0.00080   0.00081  -0.02096  -0.02015  -2.98122
   D167      -0.65867   0.00026   0.00412  -0.01396  -0.00982  -0.66849
   D168      -2.36204  -0.00026   0.00419  -0.01521  -0.01105  -2.37309
   D169       2.41775  -0.00033   0.00374  -0.01818  -0.01445   2.40330
   D170       0.96266  -0.00078   0.00444  -0.02513  -0.02067   0.94200
   D171       0.88428   0.00023   0.00164  -0.01578  -0.01412   0.87017
   D172      -2.27963   0.00008   0.00162  -0.01397  -0.01233  -2.29196
   D173       0.07099   0.00006   0.00036   0.00233   0.00270   0.07370
   D174      -3.09630  -0.00018  -0.00001   0.00003   0.00002  -3.09628
   D175      -3.04925   0.00021   0.00039   0.00059   0.00099  -3.04827
   D176       0.06664  -0.00004   0.00001  -0.00171  -0.00169   0.06494
   D177      -1.15161   0.00008   0.00016  -0.00258  -0.00243  -1.15404
   D178       0.89493   0.00006   0.00011  -0.00251  -0.00240   0.89253
   D179       3.02120   0.00007   0.00019  -0.00275  -0.00256   3.01864
   D180       1.96879  -0.00008   0.00012  -0.00086  -0.00074   1.96805
   D181      -2.26785  -0.00009   0.00008  -0.00079  -0.00072  -2.26857
   D182      -0.14158  -0.00009   0.00016  -0.00103  -0.00088  -0.14246
   D183       3.07967   0.00050  -0.00017   0.01834   0.01816   3.09782
   D184       1.38754   0.00034  -0.00060   0.01996   0.01938   1.40691
   D185      -1.66184   0.00113   0.00002   0.01573   0.01579  -1.64605
   D186      -0.18335  -0.00035  -0.00141   0.01349   0.01208  -0.17127
   D187      -1.44702  -0.00037   0.00030  -0.00563  -0.00533  -1.45235
   D188       0.58116  -0.00022  -0.00015  -0.00396  -0.00411   0.57705
   D189       2.65925  -0.00035  -0.00020  -0.00451  -0.00471   2.65454
   D190       1.72022  -0.00013   0.00067  -0.00334  -0.00265   1.71756
   D191      -2.53479   0.00002   0.00022  -0.00167  -0.00144  -2.53622
   D192      -0.45669  -0.00010   0.00017  -0.00221  -0.00204  -0.45873
   D193       0.73605   0.00003  -0.00472   0.02573   0.02103   0.75708
   D194      -2.44222  -0.00081  -0.00963   0.00475  -0.00492  -2.44715
   D195      -1.33554   0.00029  -0.00424   0.02549   0.02128  -1.31426
   D196       1.76937  -0.00054  -0.00916   0.00451  -0.00468   1.76469
   D197       2.88944   0.00027  -0.00422   0.02514   0.02095   2.91039
   D198      -0.28883  -0.00056  -0.00914   0.00416  -0.00501  -0.29384
   D199       0.97116   0.00040   0.00511  -0.02410  -0.01899   0.95217
   D200      -2.13117   0.00125   0.01038  -0.00177   0.00856  -2.12261
   D201      -0.01288   0.00068   0.00352   0.01003   0.01352   0.00064
   D202      -2.95778   0.00122   0.00625   0.02402   0.03024  -2.92754
   D203       3.09100  -0.00014  -0.00155  -0.01137  -0.01289   3.07811
   D204       0.14610   0.00040   0.00118   0.00262   0.00383   0.14993
   D205       2.08311   0.00001  -0.00137   0.00067  -0.00068   2.08243
   D206      -2.64874   0.00023  -0.00125   0.00425   0.00297  -2.64577
   D207       0.42799   0.00034  -0.00281   0.01426   0.01144   0.43943
   D208      -1.17393   0.00004  -0.00202   0.00734   0.00531  -1.16862
   D209      -2.41517  -0.00023  -0.00423   0.00636   0.00213  -2.41304
   D210      -0.32502  -0.00015  -0.00424   0.00717   0.00293  -0.32209
   D211       1.75510  -0.00040  -0.00443   0.00540   0.00097   1.75607
   D212       0.92071   0.00030  -0.00155   0.02025   0.01870   0.93941
   D213       3.01085   0.00038  -0.00156   0.02106   0.01950   3.03036
   D214      -1.19221   0.00013  -0.00174   0.01929   0.01754  -1.17467
         Item               Value     Threshold  Converged?
 Maximum Force            0.002249     0.000450     NO 
 RMS     Force            0.000348     0.000300     NO 
 Maximum Displacement     0.211858     0.001800     NO 
 RMS     Displacement     0.044945     0.001200     NO 
 Predicted change in Energy=-3.205742D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.983426   -2.555592   -3.587592
      2          6           0       -3.263355   -1.183356   -3.657888
      3          6           0       -2.027803   -1.098089   -2.803275
      4          6           0       -1.636167   -0.209047   -1.812465
      5          7           0       -0.967900   -2.011634   -2.907855
      6          6           0        0.007100   -1.657916   -2.005968
      7          7           0       -0.368316   -0.567916   -1.322107
      8          6           0       -5.198500   -0.815975   -0.243867
      9          6           0       -5.797740    0.091856    0.852067
     10          6           0       -5.160964    1.503888    0.876371
     11          6           0       -3.660641    1.416124    1.130149
     12          8           0       -3.208147    0.794213    2.148233
     13          8           0       -2.858572    1.964264    0.211021
     14          6           0       -2.264392   -4.041231    3.029228
     15          6           0       -0.906307   -3.731185    3.694121
     16          6           0       -0.103876   -2.684807    2.964748
     17          6           0       -0.275942   -2.028810    1.755499
     18          7           0        1.072088   -2.134779    3.504308
     19          6           0        1.555484   -1.179954    2.642927
     20          7           0        0.757870   -1.095493    1.569620
     21          6           0        4.750819   -3.907944   -1.348723
     22          6           0        5.195356   -2.504276   -1.812850
     23          6           0        4.158386   -1.453063   -1.522431
     24          6           0        3.122794   -1.403836   -0.602467
     25          7           0        4.074698   -0.239423   -2.222503
     26          6           0        3.013199    0.484827   -1.735754
     27          7           0        2.419325   -0.202310   -0.751846
     28          1           0       -4.887640   -2.541738   -4.207057
     29          1           0       -4.277699   -2.790478   -2.558536
     30          1           0       -3.347046   -3.371807   -3.956725
     31          1           0       -3.951038   -0.395116   -3.333929
     32          1           0       -3.010395   -0.962846   -4.706224
     33          1           0       -2.182655    0.629709   -1.409305
     34          1           0       -0.935145   -2.806702   -3.532197
     35          1           0        0.928971   -2.199902   -1.881006
     36          1           0       -4.125527   -0.974293   -0.079654
     37          1           0       -5.331648   -0.368132   -1.239013
     38          1           0       -5.690320   -1.798196   -0.247844
     39          1           0       -6.881147    0.193280    0.697832
     40          1           0       -5.649160   -0.373765    1.834479
     41          1           0       -5.333369    2.030685   -0.069000
     42          1           0       -5.615861    2.091390    1.685709
     43          1           0       -2.887488   -3.141135    2.969106
     44          1           0       -2.806470   -4.793607    3.612701
     45          1           0       -2.130135   -4.436470    2.014304
     46          1           0       -1.085678   -3.388732    4.724495
     47          1           0       -0.319065   -4.659169    3.772679
     48          1           0       -1.072506   -2.133160    1.039038
     49          1           0        1.473925   -2.376032    4.401397
     50          1           0        2.412892   -0.553498    2.823456
     51          1           0        4.566703   -3.929861   -0.267657
     52          1           0        3.833271   -4.222476   -1.860341
     53          1           0        5.530916   -4.646228   -1.565466
     54          1           0        5.402330   -2.527320   -2.892846
     55          1           0        6.144138   -2.243038   -1.321386
     56          1           0        2.830863   -2.136546    0.129088
     57          1           0        4.684300    0.048437   -2.977391
     58          1           0        2.690735    1.447712   -2.095167
     59          8           0       -0.711627    1.188876    1.048716
     60          1           0       -1.096211    0.744207    1.838335
     61          1           0       -1.617890    1.608956    0.554879
     62          6           0        2.920143    2.608145    1.489351
     63          8           0        2.302023    1.510099    1.616548
     64          7           0        2.280533    3.760513    1.122681
     65          6           0        0.829434    3.830903    0.939215
     66          6           0        0.370081    3.354713   -0.446324
     67          8           0        0.866229    2.300560   -0.971175
     68          7           0       -0.622326    4.062636   -1.024331
     69          1           0        0.346702    3.144858    1.646904
     70          1           0        0.492704    4.852860    1.143420
     71          1           0        2.827039    4.603732    0.996242
     72          1           0       -1.001393    4.856465   -0.518476
     73          6           0       -1.367133    3.614985   -2.215203
     74          1           0       -1.516959    4.457711   -2.898097
     75          1           0       -0.788119    2.837048   -2.716294
     76          1           0       -2.332099    3.202367   -1.900053
     77          6           0        4.409974    2.712357    1.763989
     78          1           0        4.591867    2.536027    2.830829
     79          1           0        4.934460    1.929548    1.206608
     80          1           0        4.831051    3.687036    1.496536
     81         27           0        0.799615    0.400988    0.168740
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1011058      0.0749828      0.0682631
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5191.7380574010 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34315 LenP2D=  125638.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.36D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999949    0.007869   -0.000334   -0.006383 Ang=   1.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7660 S= 0.5080
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44008621     A.U. after   37 cycles
            NFock= 37  Conv=0.81D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7722 S= 0.5110
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7722,   after     0.7501
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34315 LenP2D=  125638.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000023952    0.000124905    0.000011878
      3        6           0.000067991    0.000141387    0.000107221
      4        6           0.000123979    0.000154055   -0.000284665
      5        7           0.000071511   -0.000057907    0.000527638
      6        6          -0.000742496    0.000106766   -0.000824995
      7        7          -0.000233219   -0.000026611    0.001424253
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004449    0.000317743    0.000052884
     10        6           0.000066542   -0.000488531   -0.000058263
     11        6           0.000060304    0.001207393    0.000205215
     12        8           0.000029693   -0.000684388    0.000094482
     13        8           0.001348044   -0.000188849   -0.000110566
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000044734    0.000087525    0.000075292
     16        6           0.000483240    0.000317645   -0.000360565
     17        6          -0.000183200   -0.000402648    0.000028515
     18        7          -0.000461784   -0.000116358   -0.000107225
     19        6          -0.000379171   -0.000159511    0.000201727
     20        7           0.000851493    0.000000936    0.000179072
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000044558   -0.000016171    0.000015414
     23        6           0.000712850   -0.000319370    0.000369851
     24        6          -0.000979797   -0.000393292    0.000368681
     25        7           0.000094023    0.000475635    0.000281684
     26        6          -0.000385680    0.000334941   -0.000990447
     27        7          -0.000229021   -0.001284779   -0.000908475
     28        1           0.000003709   -0.000040568    0.000032561
     29        1           0.000000351   -0.000005379    0.000021514
     30        1          -0.000003351    0.000067415    0.000041354
     31        1          -0.000076868   -0.000072333   -0.000128461
     32        1           0.000057521   -0.000038166   -0.000037768
     33        1          -0.000174575    0.000489701   -0.000137699
     34        1          -0.000054773   -0.000035450    0.000095223
     35        1           0.000027247   -0.000106174   -0.000008108
     36        1           0.000011678   -0.000013531    0.000015822
     37        1           0.000012126    0.000007007    0.000056881
     38        1          -0.000011696   -0.000047917   -0.000048505
     39        1          -0.000034544   -0.000030936    0.000055554
     40        1           0.000031636   -0.000133490    0.000011570
     41        1          -0.000056222    0.000131134   -0.000073888
     42        1          -0.000111846    0.000029209    0.000021702
     43        1           0.000014545    0.000018132   -0.000058278
     44        1           0.000006038    0.000006707   -0.000000846
     45        1           0.000005959    0.000032396    0.000012855
     46        1           0.000024794    0.000006134    0.000012277
     47        1          -0.000066159    0.000018583    0.000021243
     48        1           0.000003640   -0.000062687   -0.000022724
     49        1           0.000009789    0.000008296   -0.000000550
     50        1           0.000037268    0.000146467    0.000170153
     51        1           0.000052255    0.000003607   -0.000002905
     52        1           0.000000890   -0.000022541    0.000023886
     53        1           0.000022780   -0.000068226    0.000024168
     54        1           0.000009624   -0.000004419   -0.000023083
     55        1           0.000008407    0.000024045   -0.000075823
     56        1          -0.000023937   -0.000000038   -0.000330109
     57        1          -0.000021913    0.000131190    0.000096325
     58        1          -0.000045110    0.000279171    0.000024340
     59        8           0.002102220    0.000917090    0.000139010
     60        1          -0.000214286   -0.000082369    0.000259021
     61        1          -0.002258624   -0.000770238   -0.000001824
     62        6           0.000071560   -0.000029004   -0.000227507
     63        8           0.000585105    0.000266437    0.000115463
     64        7           0.000251887   -0.000044000    0.000240232
     65        6           0.000132316   -0.000240423    0.000342920
     66        6          -0.000786179    0.000041505   -0.000854124
     67        8          -0.000098462    0.001462644   -0.000393776
     68        7           0.000055221   -0.000359240    0.000203649
     69        1          -0.000209361    0.000099750    0.000271366
     70        1           0.000003044    0.000010973   -0.000004794
     71        1           0.000004365    0.000011896   -0.000017984
     72        1          -0.000053678   -0.000025261   -0.000040805
     73        6           0.000111524   -0.000166796    0.000231195
     74        1           0.000027269    0.000037268    0.000015691
     75        1          -0.000046121   -0.000028564    0.000016323
     76        1          -0.000078305   -0.000093447   -0.000169577
     77        6          -0.000032116    0.000029837   -0.000138081
     78        1           0.000022778    0.000002084    0.000020184
     79        1          -0.000014675    0.000009055   -0.000043086
     80        1           0.000013890   -0.000029480   -0.000031813
     81       27           0.000396551   -0.000800535   -0.000041056
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002258624 RMS     0.000371325

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001372080 RMS     0.000219505
 Search for a local minimum.
 Step number   7 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5    6    7
 DE= -2.78D-04 DEPred=-3.21D-04 R= 8.66D-01
 TightC=F SS=  1.41D+00  RLast= 1.88D-01 DXNew= 9.4383D-01 5.6385D-01
 Trust test= 8.66D-01 RLast= 1.88D-01 DXMaxT set to 5.64D-01
 ITU=  1  1  0  0  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00299
     Eigenvalues ---    0.00347   0.00412   0.00464   0.00495   0.00528
     Eigenvalues ---    0.00588   0.00691   0.00724   0.00743   0.00776
     Eigenvalues ---    0.01027   0.01157   0.01221   0.01252   0.01322
     Eigenvalues ---    0.01357   0.01369   0.01385   0.01401   0.01471
     Eigenvalues ---    0.01560   0.01649   0.01764   0.01828   0.01829
     Eigenvalues ---    0.01836   0.01902   0.01919   0.01928   0.01999
     Eigenvalues ---    0.02107   0.02119   0.02142   0.02248   0.02265
     Eigenvalues ---    0.02273   0.02292   0.02550   0.02684   0.02882
     Eigenvalues ---    0.02957   0.03337   0.03411   0.03626   0.03921
     Eigenvalues ---    0.03991   0.04083   0.04193   0.04388   0.04782
     Eigenvalues ---    0.05211   0.05317   0.05344   0.05371   0.05379
     Eigenvalues ---    0.05397   0.05408   0.05438   0.05475   0.05504
     Eigenvalues ---    0.05508   0.05511   0.05536   0.05894   0.06251
     Eigenvalues ---    0.06422   0.06749   0.06885   0.06904   0.07043
     Eigenvalues ---    0.07382   0.07463   0.07492   0.07654   0.08260
     Eigenvalues ---    0.08489   0.09032   0.09188   0.09319   0.09516
     Eigenvalues ---    0.09528   0.09601   0.09998   0.10384   0.10905
     Eigenvalues ---    0.11529   0.11930   0.12144   0.12305   0.12825
     Eigenvalues ---    0.12967   0.13004   0.13489   0.14192   0.14351
     Eigenvalues ---    0.15669   0.15790   0.15961   0.15981   0.15982
     Eigenvalues ---    0.15989   0.15992   0.15994   0.15995   0.15996
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16019   0.16050   0.16223
     Eigenvalues ---    0.16849   0.17883   0.18764   0.20650   0.21249
     Eigenvalues ---    0.21737   0.21819   0.21931   0.22182   0.22548
     Eigenvalues ---    0.22750   0.22817   0.22929   0.23073   0.23440
     Eigenvalues ---    0.23562   0.24067   0.24416   0.24660   0.24925
     Eigenvalues ---    0.25010   0.25111   0.25631   0.27215   0.27674
     Eigenvalues ---    0.27786   0.28029   0.28106   0.28193   0.29137
     Eigenvalues ---    0.29520   0.30570   0.31346   0.31508   0.31658
     Eigenvalues ---    0.31909   0.33594   0.33625   0.33640   0.33683
     Eigenvalues ---    0.33692   0.33750   0.33759   0.33761   0.33804
     Eigenvalues ---    0.33858   0.33958   0.33971   0.33981   0.34026
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34125   0.34164   0.34172   0.34173   0.34187
     Eigenvalues ---    0.34224   0.34234   0.34259   0.34283   0.34292
     Eigenvalues ---    0.34600   0.35013   0.35051   0.35993   0.36299
     Eigenvalues ---    0.36306   0.36315   0.36365   0.36379   0.39069
     Eigenvalues ---    0.39492   0.39795   0.42380   0.42547   0.42722
     Eigenvalues ---    0.45093   0.45160   0.45257   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45699   0.45860   0.48696   0.48744
     Eigenvalues ---    0.48909   0.49064   0.49264   0.54817   0.54999
     Eigenvalues ---    0.55159   0.55846   0.55898   0.71338   0.71592
     Eigenvalues ---    0.746181000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-6.34154767D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.88445    0.20645   -0.00234   -0.08855
 Iteration  1 RMS(Cart)=  0.04036876 RMS(Int)=  0.00055871
 Iteration  2 RMS(Cart)=  0.00088325 RMS(Int)=  0.00002954
 New curvilinear step failed, DQL= 4.33D-06 SP=-1.21D-01.
 ITry= 1 IFail=1 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03665543 RMS(Int)=  0.00046308
 Iteration  2 RMS(Cart)=  0.00073222 RMS(Int)=  0.00002645
 New curvilinear step failed, DQL= 2.96D-06 SP=-1.27D-01.
 ITry= 2 IFail=1 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03294510 RMS(Int)=  0.00037637
 Iteration  2 RMS(Cart)=  0.00059599 RMS(Int)=  0.00002386
 New curvilinear step failed, DQL= 1.95D-06 SP=-1.34D-01.
 ITry= 3 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02924298 RMS(Int)=  0.00029862
 Iteration  2 RMS(Cart)=  0.00047437 RMS(Int)=  0.00002175
 New curvilinear step failed, DQL= 1.23D-06 SP=-1.38D-01.
 ITry= 4 IFail=1 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02555691 RMS(Int)=  0.00022991
 Iteration  2 RMS(Cart)=  0.00036714 RMS(Int)=  0.00002011
 New curvilinear step failed, DQL= 7.27D-07 SP=-1.44D-01.
 ITry= 5 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02189934 RMS(Int)=  0.00017031
 Iteration  2 RMS(Cart)=  0.00027413 RMS(Int)=  0.00001893
 New curvilinear step failed, DQL= 3.99D-07 SP=-1.43D-01.
 ITry= 6 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01829195 RMS(Int)=  0.00011994
 Iteration  2 RMS(Cart)=  0.00019520 RMS(Int)=  0.00001816
 New curvilinear step failed, DQL= 1.97D-07 SP=-1.46D-01.
 ITry= 7 IFail=1 DXMaxC= 9.61D-02 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01477633 RMS(Int)=  0.00007900
 Iteration  2 RMS(Cart)=  0.00013014 RMS(Int)=  0.00001774
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001774
 ITry= 8 IFail=0 DXMaxC= 7.70D-02 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69439  -0.00020   0.00000   0.00000   0.00000  -7.69439
    Y1        4.79990   0.00012   0.00000   0.00000   0.00000   4.79990
    Z1        6.72647   0.00003   0.00000   0.00000   0.00000   6.72647
    X8       -9.88377   0.00013   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00005   0.00000   0.00000   0.00000   1.69833
    Z8        0.27725   0.00006   0.00000   0.00000   0.00000   0.27725
   X14       -4.28474   0.00006   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00834   0.00013   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63736  -0.00005   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522   0.00003   0.00000   0.00000   0.00000   8.85522
   Y21        7.56513  -0.00013   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00006   0.00000   0.00000   0.00000   2.81228
    R1        2.93150  -0.00018   0.00019  -0.00100  -0.00011   2.93139
    R2        2.07141   0.00002   0.00000   0.00001   0.00001   2.07142
    R3        2.07072  -0.00002  -0.00002   0.00009  -0.00001   2.07071
    R4        2.07650   0.00006  -0.00002   0.00017   0.00003   2.07654
    R5        2.84353  -0.00018   0.00013  -0.00023   0.00005   2.84358
    R6        2.06939   0.00014   0.00003   0.00003   0.00003   2.06942
    R7        2.08009  -0.00001  -0.00002   0.00003  -0.00001   2.08008
    R8        2.62222   0.00005   0.00019  -0.00054   0.00002   2.62224
    R9        2.65161  -0.00025  -0.00010   0.00026  -0.00003   2.65159
   R10        2.65685  -0.00020   0.00011  -0.00073  -0.00012   2.65674
   R11        2.03941  -0.00023  -0.00011  -0.00016  -0.00016   2.03926
   R12        2.59735   0.00017  -0.00006   0.00053   0.00009   2.59745
   R13        1.91134   0.00003   0.00000  -0.00001  -0.00001   1.91134
   R14        2.53301  -0.00027  -0.00010   0.00005  -0.00008   2.53293
   R15        2.03460  -0.00003   0.00004  -0.00015  -0.00001   2.03459
   R16        4.02004   0.00125  -0.00119   0.01927   0.00458   4.02462
   R17        2.91797  -0.00007  -0.00027   0.00057  -0.00008   2.91789
   R18        2.07294   0.00001  -0.00002  -0.00011  -0.00006   2.07288
   R19        2.07750   0.00005   0.00006  -0.00016   0.00001   2.07751
   R20        2.07583  -0.00004   0.00002  -0.00009  -0.00001   2.07582
   R21        2.92750   0.00019  -0.00040   0.00261   0.00038   2.92787
   R22        2.07685   0.00004  -0.00001   0.00008   0.00002   2.07687
   R23        2.07355  -0.00007   0.00001   0.00005   0.00002   2.07357
   R24        2.88025   0.00023   0.00002  -0.00002   0.00001   2.88026
   R25        2.07092  -0.00012   0.00001  -0.00025  -0.00007   2.07085
   R26        2.07622   0.00001   0.00006  -0.00044  -0.00007   2.07615
   R27        2.41117  -0.00027   0.00010  -0.00059  -0.00011   2.41106
   R28        2.52727   0.00006  -0.00007   0.00092   0.00019   2.52746
   R29        4.03482   0.00010   0.00048   0.00241   0.00118   4.03601
   R30        2.52388  -0.00128   0.00002  -0.01433  -0.00426   2.51962
   R31        2.91692   0.00002   0.00002  -0.00004   0.00003   2.91696
   R32        2.07185  -0.00002   0.00000  -0.00005  -0.00003   2.07182
   R33        2.07040   0.00000   0.00001  -0.00002  -0.00001   2.07040
   R34        2.07380   0.00002   0.00000   0.00005   0.00001   2.07382
   R35        2.84765  -0.00001   0.00012  -0.00079  -0.00011   2.84754
   R36        2.07966  -0.00002  -0.00001  -0.00010  -0.00004   2.07962
   R37        2.08057  -0.00002   0.00000  -0.00006  -0.00002   2.08055
   R38        2.62000   0.00025   0.00005  -0.00019  -0.00002   2.61998
   R39        2.65676  -0.00028   0.00003  -0.00028  -0.00005   2.65671
   R40        2.65532  -0.00010   0.00015  -0.00091  -0.00013   2.65519
   R41        2.03417  -0.00002  -0.00001  -0.00011  -0.00004   2.03413
   R42        2.59611   0.00019  -0.00007   0.00030   0.00002   2.59614
   R43        1.91268   0.00001   0.00000   0.00002   0.00000   1.91269
   R44        2.53203  -0.00040   0.00006  -0.00043  -0.00007   2.53196
   R45        2.03546  -0.00008   0.00004   0.00000   0.00004   2.03550
   R46        3.87447  -0.00031  -0.00028  -0.00360  -0.00136   3.87312
   R47        2.91735   0.00000  -0.00008   0.00106   0.00022   2.91758
   R48        2.07275  -0.00001   0.00000  -0.00003   0.00000   2.07274
   R49        2.07231   0.00000   0.00001  -0.00007  -0.00002   2.07230
   R50        2.07060  -0.00002   0.00001  -0.00002   0.00001   2.07061
   R51        2.84383   0.00011  -0.00009   0.00070   0.00012   2.84395
   R52        2.07849  -0.00002   0.00000  -0.00012  -0.00004   2.07845
   R53        2.07867   0.00004   0.00001  -0.00011  -0.00003   2.07864
   R54        2.61930   0.00070  -0.00012   0.00055   0.00005   2.61935
   R55        2.65238  -0.00047   0.00006  -0.00048  -0.00010   2.65228
   R56        2.64619  -0.00034   0.00007  -0.00102  -0.00023   2.64596
   R57        2.03289   0.00023  -0.00005   0.00038   0.00006   2.03295
   R58        2.59674   0.00041  -0.00010   0.00085   0.00015   2.59688
   R59        1.91258   0.00002   0.00000   0.00003   0.00001   1.91258
   R60        2.53034  -0.00084   0.00016  -0.00087  -0.00010   2.53025
   R61        2.03557  -0.00023   0.00006  -0.00007   0.00003   2.03560
   R62        3.70063  -0.00137   0.00003   0.00315   0.00098   3.70161
   R63        1.86033  -0.00022   0.00003  -0.00083  -0.00020   1.86013
   R64        2.10571   0.00100  -0.00029   0.00772   0.00206   2.10777
   R65        3.62462  -0.00101  -0.00009   0.00660   0.00188   3.62651
   R66        2.39329  -0.00005  -0.00001  -0.00009  -0.00004   2.39325
   R67        2.58520   0.00020  -0.00003   0.00019   0.00003   2.58522
   R68        2.86957   0.00002  -0.00002   0.00005   0.00000   2.86957
   R69        4.46532   0.00020  -0.00040   0.00648   0.00155   4.46686
   R70        2.76721   0.00049  -0.00006   0.00113   0.00028   2.76749
   R71        1.91383  -0.00001   0.00000  -0.00001   0.00000   1.91383
   R72        2.90150  -0.00035  -0.00006  -0.00074  -0.00029   2.90121
   R73        2.07398  -0.00002   0.00000  -0.00018  -0.00005   2.07392
   R74        2.06964  -0.00001   0.00000  -0.00001   0.00000   2.06965
   R75        2.41476   0.00073   0.00010   0.00086   0.00035   2.41511
   R76        2.54946   0.00044  -0.00003   0.00049   0.00012   2.54958
   R77        4.18830  -0.00086   0.00088  -0.02606  -0.00694   4.18136
   R78        1.91762   0.00006  -0.00001   0.00002  -0.00001   1.91762
   R79        2.78586   0.00000  -0.00011  -0.00033  -0.00021   2.78565
   R80        2.06921  -0.00002  -0.00001   0.00011   0.00002   2.06923
   R81        2.06278  -0.00004   0.00002  -0.00025  -0.00005   2.06272
   R82        2.07072   0.00008  -0.00005   0.00020   0.00002   2.07074
   R83        2.07210  -0.00002   0.00001  -0.00004  -0.00001   2.07209
   R84        2.06884  -0.00002   0.00001  -0.00004   0.00000   2.06884
   R85        2.06909   0.00002   0.00000   0.00004   0.00001   2.06910
    A1        1.92422  -0.00009   0.00006  -0.00023  -0.00001   1.92421
    A2        1.93567   0.00001  -0.00008   0.00041   0.00005   1.93572
    A3        1.95306   0.00007  -0.00003   0.00052   0.00013   1.95318
    A4        1.88799   0.00003   0.00001  -0.00015  -0.00003   1.88796
    A5        1.87264  -0.00001   0.00006  -0.00085  -0.00020   1.87244
    A6        1.88787  -0.00002  -0.00003   0.00025   0.00006   1.88792
    A7        1.98836   0.00003  -0.00006   0.00058   0.00009   1.98844
    A8        1.90904   0.00005   0.00040  -0.00143  -0.00002   1.90901
    A9        1.90396  -0.00001  -0.00046   0.00139  -0.00003   1.90394
   A10        1.88266  -0.00004   0.00033  -0.00103   0.00003   1.88269
   A11        1.91863  -0.00005  -0.00018   0.00030  -0.00008   1.91855
   A12        1.85654   0.00003  -0.00002   0.00011   0.00001   1.85655
   A13        2.30985  -0.00009   0.00052  -0.00152   0.00006   2.30991
   A14        2.14244   0.00003  -0.00036   0.00117  -0.00001   2.14242
   A15        1.83088   0.00006  -0.00015   0.00033  -0.00005   1.83083
   A16        1.91773   0.00012   0.00002   0.00055   0.00018   1.91791
   A17        2.24180  -0.00019  -0.00003  -0.00021  -0.00009   2.24171
   A18        2.12319   0.00007   0.00003  -0.00053  -0.00012   2.12307
   A19        1.89587  -0.00027   0.00017  -0.00101  -0.00014   1.89572
   A20        2.19229   0.00005  -0.00009   0.00022  -0.00002   2.19227
   A21        2.19490   0.00022  -0.00008   0.00075   0.00015   2.19505
   A22        1.92343   0.00031   0.00000   0.00072   0.00021   1.92363
   A23        2.15795  -0.00007   0.00007  -0.00047  -0.00008   2.15787
   A24        2.20179  -0.00024  -0.00006  -0.00018  -0.00011   2.20167
   A25        1.85687  -0.00022  -0.00003  -0.00056  -0.00020   1.85668
   A26        2.24370   0.00038   0.00060   0.00026   0.00068   2.24438
   A27        2.18236  -0.00017  -0.00054   0.00031  -0.00045   2.18191
   A28        1.93713   0.00001  -0.00014   0.00074   0.00008   1.93722
   A29        1.93474   0.00007   0.00007   0.00004   0.00008   1.93482
   A30        1.93320  -0.00009  -0.00007  -0.00080  -0.00031   1.93288
   A31        1.88890  -0.00003   0.00012  -0.00061  -0.00006   1.88884
   A32        1.88539   0.00003   0.00002   0.00038   0.00014   1.88553
   A33        1.88257   0.00001   0.00001   0.00025   0.00008   1.88265
   A34        1.96872   0.00032  -0.00063   0.00478   0.00080   1.96951
   A35        1.91475  -0.00012  -0.00002  -0.00078  -0.00025   1.91451
   A36        1.91072  -0.00001   0.00020  -0.00045   0.00007   1.91079
   A37        1.90000  -0.00008  -0.00009  -0.00106  -0.00040   1.89960
   A38        1.89344  -0.00019   0.00037  -0.00181  -0.00017   1.89327
   A39        1.87370   0.00007   0.00021  -0.00095  -0.00008   1.87362
   A40        1.93344   0.00013  -0.00008  -0.00034  -0.00020   1.93324
   A41        1.93901  -0.00006  -0.00016   0.00057   0.00002   1.93903
   A42        1.90579  -0.00015   0.00025  -0.00363  -0.00083   1.90496
   A43        1.90305   0.00001  -0.00021   0.00246   0.00053   1.90358
   A44        1.89199   0.00004   0.00037  -0.00065   0.00018   1.89216
   A45        1.88944   0.00003  -0.00016   0.00161   0.00032   1.88977
   A46        2.10599   0.00015   0.00017  -0.00056   0.00007   2.10606
   A47        2.04016   0.00005  -0.00012   0.00141   0.00036   2.04053
   A48        2.13585  -0.00018   0.00015  -0.00073  -0.00020   2.13565
   A49        1.81975   0.00022   0.00006  -0.00090  -0.00043   1.81931
   A50        1.84537  -0.00025  -0.00007  -0.00096  -0.00048   1.84490
   A51        1.93772  -0.00003  -0.00004   0.00001  -0.00004   1.93769
   A52        1.92182  -0.00001   0.00003   0.00017   0.00008   1.92190
   A53        1.94236   0.00001  -0.00001  -0.00012  -0.00005   1.94231
   A54        1.88787   0.00001   0.00004  -0.00002   0.00004   1.88792
   A55        1.89072   0.00004  -0.00002   0.00028   0.00007   1.89078
   A56        1.88150  -0.00001   0.00000  -0.00032  -0.00010   1.88140
   A57        1.98176  -0.00009   0.00041  -0.00368  -0.00069   1.98108
   A58        1.89906   0.00000   0.00000   0.00062   0.00018   1.89924
   A59        1.90786   0.00002  -0.00016   0.00058   0.00002   1.90788
   A60        1.90063   0.00002  -0.00009   0.00104   0.00022   1.90085
   A61        1.91324   0.00006  -0.00009   0.00144   0.00035   1.91358
   A62        1.85710  -0.00001  -0.00011   0.00024  -0.00004   1.85707
   A63        2.32488  -0.00016   0.00031  -0.00376  -0.00082   2.32406
   A64        2.13095   0.00027  -0.00030   0.00367   0.00081   2.13176
   A65        1.82702  -0.00011  -0.00001   0.00004   0.00000   1.82703
   A66        1.91596   0.00006  -0.00005   0.00025   0.00003   1.91598
   A67        2.24784   0.00001  -0.00001  -0.00005  -0.00003   2.24781
   A68        2.11857  -0.00006   0.00010  -0.00009   0.00007   2.11864
   A69        1.90244  -0.00001   0.00008  -0.00037  -0.00003   1.90241
   A70        2.18828   0.00001  -0.00002   0.00025   0.00005   2.18833
   A71        2.19161   0.00000  -0.00004   0.00020   0.00002   2.19162
   A72        1.91411   0.00011  -0.00003   0.00014   0.00001   1.91411
   A73        2.18858   0.00002  -0.00003   0.00004  -0.00002   2.18856
   A74        2.17907  -0.00012   0.00007  -0.00023   0.00001   2.17908
   A75        1.86517  -0.00004   0.00002  -0.00002   0.00002   1.86518
   A76        2.20207  -0.00024   0.00047  -0.00319  -0.00052   2.20155
   A77        2.19101   0.00027  -0.00040   0.00268   0.00044   2.19145
   A78        1.94209   0.00001   0.00001   0.00001   0.00001   1.94209
   A79        1.94062  -0.00002   0.00002  -0.00056  -0.00014   1.94048
   A80        1.92640  -0.00011   0.00002  -0.00016  -0.00003   1.92637
   A81        1.88983   0.00004  -0.00005   0.00073   0.00017   1.89000
   A82        1.87654   0.00003   0.00001  -0.00021  -0.00006   1.87648
   A83        1.88615   0.00005  -0.00001   0.00023   0.00006   1.88620
   A84        1.95918   0.00028  -0.00019  -0.00002  -0.00019   1.95899
   A85        1.90746  -0.00012   0.00008  -0.00048  -0.00007   1.90739
   A86        1.90708  -0.00007   0.00004  -0.00034  -0.00005   1.90703
   A87        1.91112  -0.00008  -0.00007   0.00056   0.00009   1.91121
   A88        1.92008  -0.00008   0.00015   0.00039   0.00027   1.92035
   A89        1.85602   0.00005   0.00000  -0.00012  -0.00004   1.85598
   A90        2.30194   0.00038  -0.00006  -0.00233  -0.00074   2.30120
   A91        2.15176  -0.00011  -0.00008   0.00301   0.00081   2.15257
   A92        1.82946  -0.00027   0.00013  -0.00069  -0.00008   1.82939
   A93        1.91241   0.00014  -0.00012   0.00103   0.00020   1.91261
   A94        2.25224   0.00006   0.00000  -0.00071  -0.00021   2.25203
   A95        2.11839  -0.00019   0.00013  -0.00038   0.00003   2.11842
   A96        1.90193  -0.00009   0.00002  -0.00031  -0.00008   1.90185
   A97        2.19203  -0.00005   0.00007  -0.00023   0.00001   2.19204
   A98        2.18901   0.00014  -0.00005   0.00043   0.00008   2.18909
   A99        1.90967   0.00030  -0.00009   0.00064   0.00012   1.90979
   A100       2.19469  -0.00013   0.00003  -0.00044  -0.00011   2.19458
   A101       2.17868  -0.00017   0.00007  -0.00033  -0.00004   2.17864
   A102       1.87119  -0.00008   0.00010  -0.00069  -0.00013   1.87107
   A103       2.25197  -0.00017   0.00027  -0.00138  -0.00016   2.25181
   A104       2.15817   0.00024  -0.00022   0.00231   0.00041   2.15857
   A105       1.78036  -0.00025  -0.00015  -0.00153  -0.00064   1.77973
   A106       2.08317   0.00056   0.00124  -0.00042   0.00115   2.08431
   A107       2.20475  -0.00032   0.00071  -0.00138   0.00025   2.20500
   A108       2.08547  -0.00026  -0.00034  -0.00128  -0.00083   2.08465
   A109       2.12829   0.00002   0.00004  -0.00025  -0.00004   2.12825
   A110       2.11786  -0.00009  -0.00001   0.00004   0.00001   2.11787
   A111       2.03686   0.00007  -0.00004   0.00022   0.00003   2.03690
   A112       2.28596  -0.00003   0.00004  -0.00005   0.00001   2.28597
   A113       2.13813   0.00030   0.00003  -0.00026  -0.00005   2.13808
   A114       2.07432  -0.00016  -0.00001  -0.00010  -0.00004   2.07428
   A115       2.07040  -0.00014  -0.00001   0.00013   0.00003   2.07043
   A116       1.97645   0.00044  -0.00002   0.00210   0.00060   1.97704
   A117       1.90184   0.00020   0.00020   0.00087   0.00046   1.90230
   A118       1.90305  -0.00022  -0.00008  -0.00031  -0.00017   1.90287
   A119       1.83011  -0.00047   0.00002  -0.00192  -0.00056   1.82956
   A120       1.94514  -0.00004  -0.00009  -0.00058  -0.00025   1.94489
   A121       1.90480   0.00008  -0.00002  -0.00022  -0.00009   1.90471
   A122       2.10637  -0.00055  -0.00001   0.00151   0.00042   2.10678
   A123       2.03079  -0.00025  -0.00036  -0.00028  -0.00042   2.03038
   A124       2.14422   0.00082   0.00054  -0.00079   0.00033   2.14455
   A125       2.07616   0.00076  -0.00001   0.00915   0.00271   2.07886
   A126       2.06201  -0.00022  -0.00007  -0.00063  -0.00025   2.06176
   A127       2.16324   0.00048   0.00053   0.00054   0.00069   2.16394
   A128       2.03924  -0.00025  -0.00010  -0.00039  -0.00021   2.03903
   A129       1.91689   0.00004  -0.00010   0.00108   0.00022   1.91711
   A130       1.89572   0.00012   0.00015   0.00019   0.00020   1.89593
   A131       1.90384  -0.00026  -0.00032  -0.00044  -0.00046   1.90339
   A132       1.91217  -0.00004  -0.00004   0.00007  -0.00002   1.91215
   A133       1.92695   0.00004  -0.00011  -0.00012  -0.00014   1.92681
   A134       1.90793   0.00010   0.00043  -0.00079   0.00019   1.90812
   A135       1.90465   0.00002  -0.00001   0.00001   0.00000   1.90464
   A136       1.90591   0.00000   0.00000   0.00020   0.00006   1.90597
   A137       1.97602   0.00002  -0.00001  -0.00001  -0.00002   1.97601
   A138       1.87643  -0.00003   0.00003  -0.00032  -0.00007   1.87636
   A139       1.89338  -0.00003   0.00001  -0.00002   0.00000   1.89338
   A140       1.90489   0.00002  -0.00001   0.00012   0.00002   1.90491
   A141       1.70644   0.00005  -0.00019   0.00140   0.00021   1.70665
   A142       1.55513   0.00012  -0.00048   0.00271   0.00034   1.55547
   A143       1.64691   0.00000   0.00023  -0.00713  -0.00192   1.64499
   A144       1.61723  -0.00006   0.00070  -0.00777  -0.00162   1.61562
   A145       1.68422  -0.00010  -0.00009  -0.00356  -0.00113   1.68309
   A146       1.54110   0.00029   0.00052  -0.00042   0.00039   1.54149
   A147       1.50765  -0.00014  -0.00039   0.00005  -0.00036   1.50729
   A148       1.47741  -0.00033   0.00032  -0.00177  -0.00020   1.47721
   A149       1.56820   0.00006  -0.00028   0.00409   0.00093   1.56913
   A150       1.59785   0.00020  -0.00005   0.00632   0.00185   1.59970
   A151       1.47825  -0.00028  -0.00012   0.00101   0.00017   1.47841
   A152       1.46433   0.00017  -0.00015   0.00629   0.00174   1.46606
   A153       3.20604  -0.00061  -0.01643   0.01309  -0.01249   3.19355
   A154       3.21409  -0.00008  -0.00057   0.00145  -0.00015   3.21394
   A155       3.32367   0.00000   0.00052  -0.00636  -0.00140   3.32227
   A156       3.20204   0.00012  -0.00024  -0.00442  -0.00158   3.20045
   A157       3.38182  -0.00054   0.00412  -0.00894   0.00147   3.38329
   A158       3.03980  -0.00023  -0.00023   0.00092   0.00005   3.03986
   A159       3.03258   0.00001   0.00047  -0.00111   0.00012   3.03271
   A160       3.23428   0.00022   0.00039  -0.00450  -0.00095   3.23333
    D1        3.11274   0.00002   0.00059  -0.00268  -0.00021   3.11253
    D2        1.00456   0.00002  -0.00009  -0.00071  -0.00029   1.00427
    D3       -1.01952  -0.00003  -0.00003  -0.00083  -0.00028  -1.01980
    D4        1.02205   0.00003   0.00059  -0.00261  -0.00020   1.02185
    D5       -1.08614   0.00003  -0.00009  -0.00064  -0.00028  -1.08641
    D6       -3.11021  -0.00002  -0.00004  -0.00076  -0.00026  -3.11047
    D7       -1.08776   0.00000   0.00069  -0.00357  -0.00039  -1.08815
    D8        3.08725   0.00000   0.00001  -0.00160  -0.00047   3.08678
    D9        1.06317  -0.00005   0.00007  -0.00172  -0.00046   1.06271
   D10       -2.19023  -0.00011  -0.00171  -0.01449  -0.00605  -2.19628
   D11        0.95934  -0.00011  -0.00290  -0.00955  -0.00576   0.95359
   D12       -0.06738  -0.00006  -0.00100  -0.01667  -0.00600  -0.07338
   D13        3.08220  -0.00006  -0.00219  -0.01174  -0.00571   3.07649
   D14        1.95002  -0.00008  -0.00093  -0.01695  -0.00601   1.94401
   D15       -1.18358  -0.00008  -0.00212  -0.01202  -0.00572  -1.18931
   D16       -3.13438   0.00016   0.00085   0.00499   0.00233  -3.13205
   D17        0.04016   0.00010  -0.00019   0.01139   0.00323   0.04338
   D18        0.00026   0.00016   0.00188   0.00070   0.00208   0.00234
   D19       -3.10839   0.00011   0.00084   0.00711   0.00298  -3.10541
   D20        3.13332   0.00011   0.00023   0.00045   0.00038   3.13370
   D21       -0.02499   0.00000   0.00003  -0.00176  -0.00049  -0.02549
   D22       -0.00216   0.00011  -0.00068   0.00423   0.00059  -0.00157
   D23        3.12271   0.00000  -0.00088   0.00202  -0.00027   3.12243
   D24        0.00176  -0.00037  -0.00241  -0.00544  -0.00403  -0.00227
   D25        3.12012  -0.00029  -0.00096  -0.00482  -0.00239   3.11773
   D26        3.11305  -0.00033  -0.00145  -0.01133  -0.00485   3.10819
   D27       -0.05178  -0.00025  -0.00001  -0.01070  -0.00321  -0.05499
   D28        0.00341  -0.00035  -0.00082  -0.00795  -0.00320   0.00021
   D29        3.13789   0.00002  -0.00002   0.00130   0.00037   3.13825
   D30       -3.12143  -0.00024  -0.00062  -0.00573  -0.00233  -3.12376
   D31        0.01305   0.00013   0.00018   0.00352   0.00124   0.01429
   D32       -0.00315   0.00044   0.00195   0.00814   0.00439   0.00124
   D33       -3.12255   0.00036   0.00055   0.00754   0.00280  -3.11975
   D34       -3.13741   0.00006   0.00112  -0.00139   0.00071  -3.13670
   D35        0.02638  -0.00003  -0.00028  -0.00199  -0.00088   0.02550
   D36        1.99932  -0.00015  -0.00599  -0.03299  -0.01591   1.98342
   D37       -2.60072  -0.00023  -0.00614  -0.03621  -0.01700  -2.61773
   D38        0.44818  -0.00045  -0.00654  -0.03171  -0.01605   0.43212
   D39       -1.03326  -0.00016  -0.00646  -0.03187  -0.01603  -1.04929
   D40       -1.16949  -0.00006  -0.00428  -0.03226  -0.01397  -1.18347
   D41        0.51364  -0.00014  -0.00444  -0.03549  -0.01507   0.49857
   D42       -2.72064  -0.00036  -0.00483  -0.03099  -0.01412  -2.73476
   D43        2.08111  -0.00007  -0.00475  -0.03115  -0.01410   2.06701
   D44        1.07209  -0.00002   0.00064  -0.00247  -0.00010   1.07199
   D45       -3.08984   0.00001   0.00009  -0.00114  -0.00025  -3.09010
   D46       -1.03794   0.00002   0.00044  -0.00302  -0.00046  -1.03840
   D47       -1.02764  -0.00003   0.00053  -0.00222  -0.00014  -1.02777
   D48        1.09361  -0.00001  -0.00002  -0.00089  -0.00029   1.09333
   D49       -3.13767   0.00001   0.00034  -0.00277  -0.00049  -3.13816
   D50       -3.11681  -0.00003   0.00052  -0.00204  -0.00009  -3.11689
   D51       -0.99556  -0.00001  -0.00003  -0.00070  -0.00024  -0.99579
   D52        1.05635   0.00001   0.00033  -0.00258  -0.00044   1.05591
   D53       -1.04157  -0.00003  -0.00228   0.00024  -0.00220  -1.04377
   D54        1.07644   0.00003  -0.00271   0.00352  -0.00165   1.07479
   D55       -3.12402  -0.00007  -0.00284   0.00354  -0.00178  -3.12579
   D56        3.11203  -0.00003  -0.00177  -0.00120  -0.00213   3.10990
   D57       -1.05314   0.00003  -0.00220   0.00208  -0.00158  -1.05473
   D58        1.02959  -0.00007  -0.00233   0.00210  -0.00170   1.02788
   D59        1.07828   0.00003  -0.00218   0.00150  -0.00172   1.07656
   D60       -3.08689   0.00009  -0.00261   0.00478  -0.00117  -3.08806
   D61       -1.00416   0.00000  -0.00273   0.00480  -0.00129  -1.00545
   D62       -0.95138  -0.00006  -0.00705   0.00849  -0.00450  -0.95588
   D63        2.13921   0.00025  -0.00249   0.01100   0.00080   2.14001
   D64       -3.09045  -0.00007  -0.00667   0.00635  -0.00475  -3.09520
   D65        0.00014   0.00023  -0.00210   0.00886   0.00055   0.00069
   D66        1.13935  -0.00014  -0.00656   0.00343  -0.00553   1.13382
   D67       -2.05324   0.00016  -0.00199   0.00593  -0.00023  -2.05347
   D68        2.99895  -0.00009   0.00036  -0.00391  -0.00086   2.99808
   D69       -0.08879  -0.00041  -0.00446  -0.00662  -0.00648  -0.09526
   D70       -3.00087  -0.00016  -0.01160   0.01431  -0.00734  -3.00820
   D71        0.08878   0.00015  -0.00696   0.01687  -0.00193   0.08685
   D72        0.04107   0.00030   0.01017   0.00078   0.01036   0.05143
   D73       -0.04655  -0.00012   0.00539  -0.00575   0.00364  -0.04291
   D74        2.34138   0.00028   0.00195  -0.00106   0.00155   2.34293
   D75       -1.03440   0.00000   0.00017  -0.00029   0.00008  -1.03432
   D76        1.08518  -0.00004   0.00032  -0.00097   0.00003   1.08522
   D77        3.10655  -0.00003   0.00011  -0.00002   0.00010   3.10665
   D78       -3.12471   0.00002   0.00011  -0.00038   0.00000  -3.12471
   D79       -1.00512  -0.00001   0.00027  -0.00105  -0.00005  -1.00517
   D80        1.01625  -0.00001   0.00006  -0.00011   0.00002   1.01627
   D81        1.07316   0.00003   0.00011  -0.00001   0.00011   1.07326
   D82       -3.09044  -0.00001   0.00026  -0.00068   0.00006  -3.09039
   D83       -1.06907   0.00000   0.00005   0.00026   0.00013  -1.06895
   D84       -0.12056  -0.00005   0.00078  -0.01131  -0.00262  -0.12318
   D85        2.98873  -0.00011   0.00077  -0.01359  -0.00332   2.98541
   D86       -2.23927   0.00000   0.00057  -0.01040  -0.00255  -2.24182
   D87        0.87002  -0.00007   0.00056  -0.01268  -0.00325   0.86678
   D88        2.01871  -0.00004   0.00080  -0.01207  -0.00282   2.01588
   D89       -1.15519  -0.00011   0.00079  -0.01435  -0.00352  -1.15871
   D90        3.10286   0.00008   0.00099   0.00161   0.00146   3.10432
   D91        0.00493   0.00000   0.00002  -0.00115  -0.00032   0.00461
   D92       -0.01045   0.00013   0.00100   0.00354   0.00206  -0.00839
   D93       -3.10837   0.00005   0.00003   0.00078   0.00027  -3.10810
   D94       -3.10479  -0.00006  -0.00081  -0.00142  -0.00124  -3.10603
   D95       -0.00572   0.00003  -0.00031   0.00047  -0.00016  -0.00589
   D96        0.01246  -0.00011  -0.00081  -0.00323  -0.00178   0.01068
   D97        3.11153  -0.00002  -0.00031  -0.00133  -0.00071   3.11082
   D98        0.00467  -0.00010  -0.00083  -0.00260  -0.00160   0.00306
   D99       -2.90825  -0.00007  -0.00116  -0.00072  -0.00137  -2.90962
   D100       3.10639  -0.00003   0.00005  -0.00008   0.00003   3.10642
   D101       0.19348   0.00000  -0.00028   0.00180   0.00026   0.19373
   D102      -0.01015   0.00005   0.00033   0.00174   0.00086  -0.00929
   D103       3.07624   0.00011   0.00039   0.00089   0.00065   3.07689
   D104      -3.10912  -0.00004  -0.00018  -0.00015  -0.00022  -3.10934
   D105      -0.02273   0.00003  -0.00012  -0.00101  -0.00042  -0.02316
   D106       0.00341   0.00003   0.00029   0.00050   0.00044   0.00385
   D107       2.91817  -0.00009   0.00076  -0.00235   0.00005   2.91823
   D108      -3.08335  -0.00004   0.00024   0.00134   0.00064  -3.08270
   D109      -0.16858  -0.00016   0.00071  -0.00150   0.00025  -0.16832
   D110      -0.52145  -0.00016   0.00012  -0.00815  -0.00232  -0.52378
   D111      -2.09188  -0.00027   0.00064  -0.01057  -0.00254  -2.09442
   D112       1.12213  -0.00012   0.00043  -0.01543  -0.00422   1.11792
   D113       2.72193   0.00007   0.00035  -0.00906  -0.00238   2.71955
   D114       2.88999  -0.00006  -0.00036  -0.00539  -0.00196   2.88803
   D115       1.31957  -0.00018   0.00016  -0.00781  -0.00218   1.31739
   D116      -1.74961  -0.00002  -0.00005  -0.01267  -0.00386  -1.75346
   D117      -0.14981   0.00017  -0.00013  -0.00630  -0.00202  -0.15183
   D118      -1.04977  -0.00005   0.00007  -0.00210  -0.00056  -1.05033
   D119       3.10955  -0.00004   0.00023  -0.00246  -0.00051   3.10904
   D120       1.08522   0.00000   0.00016  -0.00185  -0.00039   1.08483
   D121       1.05845  -0.00001   0.00003  -0.00155  -0.00044   1.05801
   D122      -1.06542   0.00000   0.00019  -0.00191  -0.00038  -1.06580
   D123      -3.08974   0.00004   0.00013  -0.00130  -0.00026  -3.09001
   D124      -3.13171  -0.00002   0.00004  -0.00173  -0.00048  -3.13218
   D125       1.02761  -0.00002   0.00020  -0.00209  -0.00042   1.02719
   D126      -0.99672   0.00002   0.00014  -0.00148  -0.00030  -0.99702
   D127       0.39751   0.00005  -0.00107   0.01101   0.00224   0.39975
   D128      -2.73676   0.00013  -0.00004   0.01422   0.00423  -2.73253
   D129       2.51929   0.00003  -0.00115   0.01077   0.00208   2.52137
   D130      -0.61498   0.00010  -0.00012   0.01399   0.00408  -0.61090
   D131      -1.73009   0.00000  -0.00111   0.01118   0.00225  -1.72784
   D132       1.41883   0.00007  -0.00008   0.01439   0.00424   1.42307
   D133      -3.12188  -0.00009  -0.00229   0.00422  -0.00103  -3.12291
   D134       0.00176   0.00008   0.00024   0.00052   0.00039   0.00214
   D135       0.01338  -0.00015  -0.00319   0.00146  -0.00275   0.01063
   D136       3.13702   0.00001  -0.00066  -0.00225  -0.00134   3.13568
   D137       3.12320   0.00012   0.00196  -0.00302   0.00105   3.12425
   D138       0.00287   0.00007  -0.00005   0.00262   0.00073   0.00359
   D139      -0.01275   0.00017   0.00275  -0.00054   0.00259  -0.01016
   D140      -3.13308   0.00013   0.00073   0.00510   0.00227  -3.13082
   D141      -0.00924   0.00008   0.00249  -0.00186   0.00193  -0.00730
   D142       3.06787  -0.00004   0.00332   0.00249   0.00407   3.07194
   D143      -3.13450  -0.00007   0.00020   0.00152   0.00065  -3.13385
   D144      -0.05739  -0.00019   0.00103   0.00586   0.00279  -0.05460
   D145       0.00754  -0.00012  -0.00132  -0.00059  -0.00149   0.00604
   D146      -3.11621   0.00004  -0.00205   0.00686   0.00001  -3.11620
   D147       3.12792  -0.00008   0.00070  -0.00623  -0.00117   3.12674
   D148       0.00416   0.00008  -0.00003   0.00122   0.00033   0.00449
   D149       0.00095   0.00003  -0.00070   0.00148  -0.00025   0.00070
   D150      -3.08047   0.00016  -0.00150  -0.00241  -0.00222  -3.08269
   D151       3.12490  -0.00014   0.00003  -0.00589  -0.00174   3.12316
   D152       0.04349  -0.00001  -0.00078  -0.00978  -0.00371   0.03978
   D153      -1.53169   0.00002  -0.00060  -0.01458  -0.00496  -1.53665
   D154       0.17385   0.00008  -0.00084  -0.01286  -0.00470   0.16914
   D155       1.67011  -0.00009  -0.00118  -0.01266  -0.00498   1.66513
   D156       3.13422   0.00007  -0.00131  -0.00674  -0.00333   3.13089
   D157       1.53589  -0.00013   0.00038  -0.00973  -0.00252   1.53336
   D158      -3.04176  -0.00007   0.00014  -0.00800  -0.00227  -3.04404
   D159      -1.54550  -0.00023  -0.00020  -0.00781  -0.00255  -1.54804
   D160      -0.08139  -0.00007  -0.00034  -0.00188  -0.00089  -0.08229
   D161       0.00829   0.00016   0.00218  -0.00808  -0.00028   0.00801
   D162      -2.51427   0.00035  -0.00015  -0.00342  -0.00120  -2.51547
   D163       1.69149  -0.00008   0.00014  -0.01061  -0.00307   1.68842
   D164      -0.01312  -0.00015   0.00028  -0.01213  -0.00334  -0.01646
   D165      -1.51991  -0.00001   0.00066  -0.01196  -0.00293  -1.52285
   D166      -2.98122  -0.00015   0.00080  -0.01772  -0.00451  -2.98572
   D167      -0.66849   0.00001  -0.00258  -0.00479  -0.00403  -0.67252
   D168      -2.37309  -0.00007  -0.00243  -0.00631  -0.00431  -2.37741
   D169       2.40330   0.00007  -0.00205  -0.00615  -0.00390   2.39939
   D170       0.94200  -0.00007  -0.00191  -0.01190  -0.00548   0.93652
   D171       0.87017  -0.00034   0.00056  -0.01145  -0.00287   0.86730
   D172      -2.29196  -0.00031   0.00028  -0.01101  -0.00302  -2.29497
   D173       0.07370   0.00014  -0.00073   0.01094   0.00256   0.07626
   D174      -3.09628   0.00009  -0.00026   0.00180   0.00029  -3.09598
   D175      -3.04827   0.00012  -0.00046   0.01051   0.00270  -3.04556
   D176       0.06494   0.00006   0.00002   0.00138   0.00043   0.06538
   D177      -1.15404   0.00000   0.00020  -0.00084  -0.00005  -1.15409
   D178       0.89253  -0.00003   0.00023  -0.00111  -0.00011   0.89242
   D179       3.01864   0.00000   0.00020  -0.00082  -0.00004   3.01859
   D180       1.96805   0.00002  -0.00007  -0.00042  -0.00019   1.96786
   D181      -2.26857  -0.00001  -0.00004  -0.00069  -0.00025  -2.26882
   D182      -0.14246   0.00003  -0.00007  -0.00040  -0.00018  -0.14264
   D183       3.09782  -0.00014  -0.00043  -0.00014  -0.00045   3.09737
   D184       1.40691  -0.00008  -0.00035   0.00332   0.00064   1.40755
   D185      -1.64605   0.00014   0.00009  -0.00096  -0.00020  -1.64624
   D186      -0.17127  -0.00016  -0.00004  -0.00040  -0.00016  -0.17143
   D187      -1.45235   0.00010   0.00031  -0.00622  -0.00154  -1.45389
   D188       0.57705  -0.00009   0.00046  -0.00678  -0.00158   0.57547
   D189       2.65454   0.00000   0.00050  -0.00673  -0.00151   2.65303
   D190       1.71756   0.00015  -0.00016   0.00290   0.00072   1.71828
   D191      -2.53622  -0.00003  -0.00001   0.00234   0.00069  -2.53553
   D192      -0.45873   0.00005   0.00003   0.00239   0.00075  -0.45798
   D193       0.75708  -0.00006   0.00017   0.01125   0.00354   0.76063
   D194      -2.44715   0.00029   0.00388   0.01879   0.00952  -2.43762
   D195      -1.31426  -0.00024  -0.00007   0.01029   0.00301  -1.31125
   D196       1.76469   0.00011   0.00364   0.01782   0.00899   1.77368
   D197       2.91039  -0.00005  -0.00002   0.01197   0.00357   2.91396
   D198      -0.29384   0.00031   0.00369   0.01951   0.00955  -0.28429
   D199       0.95217  -0.00012  -0.00020  -0.01446  -0.00454   0.94762
   D200      -2.12261  -0.00045  -0.00414  -0.02252  -0.01090  -2.13350
   D201       0.00064  -0.00014  -0.00221  -0.00330  -0.00320  -0.00255
   D202      -2.92754  -0.00020  -0.00432  -0.00052  -0.00447  -2.93201
   D203       3.07811   0.00017   0.00158   0.00451   0.00293   3.08104
   D204       0.14993   0.00011  -0.00053   0.00728   0.00166   0.15158
   D205       2.08243   0.00024   0.00009   0.01083   0.00334   2.08577
   D206      -2.64577   0.00036  -0.00040   0.01376   0.00373  -2.64204
   D207       0.43943   0.00024  -0.00007   0.01726   0.00512   0.44455
   D208      -1.16862   0.00002  -0.00005   0.01159   0.00344  -1.16518
   D209      -2.41304   0.00003   0.00130   0.01049   0.00444  -2.40859
   D210      -0.32209   0.00008   0.00128   0.01134   0.00468  -0.31741
   D211       1.75607   0.00011   0.00170   0.01025   0.00477   1.76084
   D212       0.93941  -0.00003  -0.00078   0.01326   0.00320   0.94261
   D213       3.03036   0.00002  -0.00080   0.01411   0.00343   3.03379
   D214      -1.17467   0.00006  -0.00039   0.01302   0.00352  -1.17115
         Item               Value     Threshold  Converged?
 Maximum Force            0.001370     0.000450     NO 
 RMS     Force            0.000222     0.000300     YES
 Maximum Displacement     0.077000     0.001800     NO 
 RMS     Displacement     0.014746     0.001200     NO 
 Predicted change in Energy=-7.835164D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.991552   -2.556318   -3.586366
      2          6           0       -3.288731   -1.174408   -3.637914
      3          6           0       -2.046415   -1.089595   -2.793072
      4          6           0       -1.653679   -0.210387   -1.793941
      5          7           0       -0.979454   -1.992094   -2.919345
      6          6           0        0.000084   -1.641986   -2.020896
      7          7           0       -0.377222   -0.562563   -1.321561
      8          6           0       -5.201387   -0.814363   -0.241960
      9          6           0       -5.796845    0.094715    0.854943
     10          6           0       -5.157887    1.505986    0.878926
     11          6           0       -3.657829    1.415790    1.133457
     12          8           0       -3.207009    0.797760    2.154566
     13          8           0       -2.853977    1.962934    0.215145
     14          6           0       -2.263718   -4.038641    3.028905
     15          6           0       -0.899951   -3.739441    3.687146
     16          6           0       -0.098030   -2.691915    2.958981
     17          6           0       -0.275156   -2.029922    1.753748
     18          7           0        1.081987   -2.146954    3.494754
     19          6           0        1.564050   -1.190772    2.634111
     20          7           0        0.761089   -1.099911    1.565370
     21          6           0        4.745392   -3.910143   -1.358948
     22          6           0        5.190879   -2.506245   -1.821860
     23          6           0        4.153888   -1.454965   -1.531434
     24          6           0        3.119286   -1.406135   -0.610295
     25          7           0        4.067043   -0.242650   -2.233313
     26          6           0        3.006717    0.481779   -1.744064
     27          7           0        2.415517   -0.204741   -0.758186
     28          1           0       -4.901667   -2.542090   -4.197129
     29          1           0       -4.273308   -2.813669   -2.559185
     30          1           0       -3.349082   -3.357883   -3.976507
     31          1           0       -3.982873   -0.400650   -3.293404
     32          1           0       -3.048082   -0.931772   -4.684251
     33          1           0       -2.204887    0.616365   -1.373029
     34          1           0       -0.945408   -2.778562   -3.554412
     35          1           0        0.927898   -2.177143   -1.911504
     36          1           0       -4.128442   -0.974746   -0.079800
     37          1           0       -5.335524   -0.366471   -1.236957
     38          1           0       -5.695290   -1.795537   -0.244649
     39          1           0       -6.880294    0.198229    0.702335
     40          1           0       -5.647772   -0.371238    1.837138
     41          1           0       -5.329526    2.032831   -0.066515
     42          1           0       -5.612484    2.093647    1.688263
     43          1           0       -2.882846   -3.135219    2.978736
     44          1           0       -2.805686   -4.792358    3.610742
     45          1           0       -2.137749   -4.427783    2.010563
     46          1           0       -1.070926   -3.403012    4.720905
     47          1           0       -0.316606   -4.670657    3.755726
     48          1           0       -1.075895   -2.129074    1.041246
     49          1           0        1.487836   -2.392799    4.388788
     50          1           0        2.424427   -0.567707    2.812353
     51          1           0        4.560982   -3.932840   -0.277951
     52          1           0        3.827873   -4.223657   -1.871225
     53          1           0        5.525181   -4.648660   -1.576020
     54          1           0        5.398597   -2.528731   -2.901704
     55          1           0        6.139464   -2.245832   -1.329612
     56          1           0        2.829054   -2.138806    0.122022
     57          1           0        4.674014    0.044368   -2.990641
     58          1           0        2.682438    1.443849   -2.104081
     59          8           0       -0.709348    1.187276    1.055885
     60          1           0       -1.094806    0.740063    1.843506
     61          1           0       -1.615789    1.613393    0.565103
     62          6           0        2.930702    2.598976    1.489586
     63          8           0        2.310587    1.501948    1.615652
     64          7           0        2.292869    3.753198    1.125612
     65          6           0        0.841201    3.827398    0.947034
     66          6           0        0.375362    3.355309   -0.437571
     67          8           0        0.863736    2.298759   -0.965332
     68          7           0       -0.609659    4.074183   -1.014846
     69          1           0        0.358724    3.141200    1.654703
     70          1           0        0.507750    4.849793    1.154401
     71          1           0        2.840910    4.595498    0.999702
     72          1           0       -0.980906    4.870783   -0.507555
     73          6           0       -1.357678    3.637746   -2.207727
     74          1           0       -1.494761    4.482921   -2.890287
     75          1           0       -0.788329    2.852415   -2.708297
     76          1           0       -2.328831    3.238225   -1.894685
     77          6           0        4.421017    2.699850    1.762824
     78          1           0        4.603675    2.521494    2.829193
     79          1           0        4.943442    1.916882    1.203737
     80          1           0        4.843702    3.674136    1.496459
     81         27           0        0.799866    0.400304    0.169458
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1011325      0.0749582      0.0682120
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5191.2610969337 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34314 LenP2D=  125654.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.37D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001053   -0.000989    0.000701 Ang=  -0.18 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7722 S= 0.5110
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44015315     A.U. after   51 cycles
            NFock= 51  Conv=0.13D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7718 S= 0.5108
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7718,   after     0.7501
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34314 LenP2D=  125654.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000025679    0.000130476    0.000011357
      3        6           0.000093395    0.000213668    0.000068161
      4        6           0.000099593    0.000087435   -0.000098898
      5        7           0.000036418    0.000074328    0.000413104
      6        6          -0.000409008   -0.000130000   -0.000360653
      7        7          -0.000331041    0.000406017    0.000992305
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000110849    0.000230039    0.000052122
     10        6           0.000103178   -0.000107484    0.000091741
     11        6          -0.000118459    0.000618162   -0.000405947
     12        8          -0.000040208   -0.000455792    0.000312336
     13        8           0.001148881   -0.000372353   -0.000297648
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000027382    0.000067347    0.000060043
     16        6           0.000367270    0.000146810   -0.000414526
     17        6          -0.000071656   -0.000268538    0.000170821
     18        7          -0.000373335    0.000019118   -0.000056536
     19        6          -0.000361411   -0.000202500    0.000155987
     20        7           0.000704132   -0.000172586    0.000151786
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000003266   -0.000009983    0.000067784
     23        6           0.000461893   -0.000116827    0.000506970
     24        6          -0.000801402   -0.000374591    0.000104986
     25        7           0.000223453    0.000365600    0.000167745
     26        6          -0.000463320    0.000296305   -0.000820315
     27        7          -0.000316205   -0.001345764   -0.000919213
     28        1           0.000000395   -0.000039199    0.000024538
     29        1          -0.000015794    0.000012655   -0.000006235
     30        1          -0.000012400    0.000060762    0.000034621
     31        1          -0.000003497   -0.000040243   -0.000088520
     32        1           0.000062709   -0.000029529   -0.000026932
     33        1          -0.000055076    0.000059515    0.000124375
     34        1          -0.000044840   -0.000010747    0.000059752
     35        1           0.000030534   -0.000063460   -0.000006237
     36        1           0.000005324    0.000021423    0.000006523
     37        1          -0.000018348    0.000016756   -0.000006894
     38        1           0.000018550   -0.000054493   -0.000023775
     39        1          -0.000039154   -0.000008224    0.000042245
     40        1           0.000032551   -0.000138023    0.000014425
     41        1          -0.000045867    0.000119406   -0.000054150
     42        1          -0.000024793   -0.000021841    0.000019827
     43        1           0.000004736    0.000018499   -0.000044392
     44        1           0.000004585    0.000008872   -0.000006918
     45        1           0.000001629    0.000022791    0.000006685
     46        1           0.000016485    0.000007474   -0.000001937
     47        1          -0.000049777    0.000006369    0.000031942
     48        1           0.000021122   -0.000055812    0.000020664
     49        1           0.000017457    0.000016286    0.000011077
     50        1           0.000014351    0.000149807    0.000168148
     51        1           0.000036425    0.000002233    0.000005637
     52        1          -0.000000856   -0.000016229    0.000002658
     53        1           0.000028092   -0.000070392    0.000026543
     54        1           0.000017071   -0.000005345   -0.000008946
     55        1          -0.000003298   -0.000003551   -0.000084051
     56        1          -0.000008683   -0.000036854   -0.000300420
     57        1           0.000005887    0.000101060    0.000058135
     58        1           0.000003991    0.000260482   -0.000007991
     59        8           0.002295870    0.000649099   -0.000016446
     60        1          -0.000083789   -0.000046547    0.000161509
     61        1          -0.002020245   -0.000387164    0.000492788
     62        6           0.000078474    0.000088130   -0.000255877
     63        8           0.000609078    0.000182882    0.000079308
     64        7           0.000137149   -0.000043075    0.000251500
     65        6          -0.000037742   -0.000047284    0.000196912
     66        6          -0.000234964   -0.000203970   -0.000380383
     67        8          -0.000331494    0.001306079   -0.000539528
     68        7           0.000049286   -0.000260145    0.000150170
     69        1          -0.000130025    0.000111992    0.000137422
     70        1           0.000009860    0.000023014   -0.000009454
     71        1          -0.000014646   -0.000001052   -0.000018753
     72        1          -0.000021748   -0.000045432   -0.000040650
     73        6          -0.000021417   -0.000102892    0.000141778
     74        1           0.000042665    0.000016757    0.000012070
     75        1          -0.000095981    0.000056019   -0.000039644
     76        1          -0.000055785    0.000111893   -0.000054128
     77        6          -0.000018669    0.000024917   -0.000098962
     78        1           0.000011587   -0.000005832    0.000014551
     79        1          -0.000010631    0.000005389   -0.000037279
     80        1           0.000019005   -0.000025297   -0.000029972
     81       27           0.000009378   -0.000669673   -0.000034618
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002295870 RMS     0.000321550

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001525669 RMS     0.000184688
 Search for a local minimum.
 Step number   8 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5    6    7    8
 DE= -6.69D-05 DEPred=-7.84D-05 R= 8.54D-01
 TightC=F SS=  1.41D+00  RLast= 6.36D-02 DXNew= 9.4828D-01 1.9069D-01
 Trust test= 8.54D-01 RLast= 6.36D-02 DXMaxT set to 5.64D-01
 ITU=  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00299
     Eigenvalues ---    0.00348   0.00419   0.00475   0.00526   0.00540
     Eigenvalues ---    0.00589   0.00691   0.00723   0.00765   0.00828
     Eigenvalues ---    0.01040   0.01167   0.01226   0.01277   0.01310
     Eigenvalues ---    0.01357   0.01371   0.01388   0.01403   0.01470
     Eigenvalues ---    0.01552   0.01611   0.01721   0.01819   0.01830
     Eigenvalues ---    0.01837   0.01913   0.01926   0.01937   0.02056
     Eigenvalues ---    0.02108   0.02120   0.02229   0.02255   0.02264
     Eigenvalues ---    0.02274   0.02304   0.02543   0.02791   0.02813
     Eigenvalues ---    0.02967   0.03220   0.03352   0.03559   0.03853
     Eigenvalues ---    0.03936   0.04038   0.04176   0.04394   0.04780
     Eigenvalues ---    0.05223   0.05290   0.05342   0.05373   0.05380
     Eigenvalues ---    0.05398   0.05410   0.05437   0.05477   0.05499
     Eigenvalues ---    0.05504   0.05511   0.05535   0.05803   0.06391
     Eigenvalues ---    0.06475   0.06793   0.06881   0.06901   0.07042
     Eigenvalues ---    0.07423   0.07463   0.07539   0.07706   0.08268
     Eigenvalues ---    0.08505   0.09046   0.09195   0.09317   0.09507
     Eigenvalues ---    0.09511   0.09603   0.10073   0.10416   0.10889
     Eigenvalues ---    0.11646   0.11900   0.12297   0.12531   0.12829
     Eigenvalues ---    0.12965   0.13054   0.13659   0.14269   0.14507
     Eigenvalues ---    0.15593   0.15792   0.15961   0.15982   0.15983
     Eigenvalues ---    0.15991   0.15992   0.15994   0.15996   0.15997
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16007   0.16020   0.16064   0.16171
     Eigenvalues ---    0.17097   0.17799   0.18495   0.20641   0.21253
     Eigenvalues ---    0.21631   0.21817   0.22007   0.22285   0.22500
     Eigenvalues ---    0.22747   0.22840   0.22961   0.23092   0.23448
     Eigenvalues ---    0.23552   0.24138   0.24430   0.24659   0.24922
     Eigenvalues ---    0.25009   0.25181   0.25855   0.27195   0.27675
     Eigenvalues ---    0.27833   0.28004   0.28107   0.28193   0.29395
     Eigenvalues ---    0.29637   0.30574   0.31334   0.31504   0.31651
     Eigenvalues ---    0.31969   0.33594   0.33625   0.33640   0.33683
     Eigenvalues ---    0.33692   0.33752   0.33758   0.33760   0.33804
     Eigenvalues ---    0.33860   0.33965   0.33971   0.33981   0.34026
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34124   0.34165   0.34173   0.34174   0.34195
     Eigenvalues ---    0.34225   0.34233   0.34259   0.34283   0.34298
     Eigenvalues ---    0.34600   0.34975   0.35080   0.36010   0.36302
     Eigenvalues ---    0.36306   0.36319   0.36356   0.36366   0.39065
     Eigenvalues ---    0.39491   0.39809   0.42382   0.42554   0.42726
     Eigenvalues ---    0.45094   0.45160   0.45248   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45698   0.45786   0.48689   0.48747
     Eigenvalues ---    0.48863   0.49074   0.49249   0.54793   0.54997
     Eigenvalues ---    0.55159   0.55775   0.55888   0.71404   0.71591
     Eigenvalues ---    0.746711000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-4.33189661D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36632   -0.34207   -0.06470    0.04360   -0.00315
 Iteration  1 RMS(Cart)=  0.01628372 RMS(Int)=  0.00006537
 Iteration  2 RMS(Cart)=  0.00012644 RMS(Int)=  0.00000725
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000725
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69439  -0.00014   0.00000   0.00000   0.00000  -7.69439
    Y1        4.79990   0.00022   0.00000   0.00000   0.00000   4.79990
    Z1        6.72647   0.00017   0.00000   0.00000   0.00000   6.72647
    X8       -9.88377   0.00004   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00007   0.00000   0.00000   0.00000   1.69833
    Z8        0.27725  -0.00005   0.00000   0.00000   0.00000   0.27725
   X14       -4.28474   0.00006   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00834   0.00006   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63736  -0.00002   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522   0.00006   0.00000   0.00000   0.00000   8.85522
   Y21        7.56513  -0.00009   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00008   0.00000   0.00000   0.00000   2.81228
    R1        2.93139  -0.00021  -0.00005  -0.00064  -0.00070   2.93069
    R2        2.07142   0.00001   0.00000   0.00003   0.00004   2.07146
    R3        2.07071   0.00001  -0.00001   0.00009   0.00008   2.07079
    R4        2.07654   0.00005   0.00002   0.00014   0.00015   2.07669
    R5        2.84358  -0.00025  -0.00001  -0.00034  -0.00036   2.84322
    R6        2.06942   0.00006   0.00002   0.00001   0.00003   2.06945
    R7        2.08008  -0.00001   0.00000  -0.00003  -0.00003   2.08004
    R8        2.62224  -0.00006   0.00002  -0.00013  -0.00011   2.62212
    R9        2.65159  -0.00014  -0.00002  -0.00008  -0.00010   2.65148
   R10        2.65674  -0.00019  -0.00005  -0.00049  -0.00054   2.65620
   R11        2.03926  -0.00007  -0.00004  -0.00023  -0.00027   2.03899
   R12        2.59745   0.00019   0.00003   0.00050   0.00053   2.59798
   R13        1.91134   0.00003   0.00000   0.00001   0.00001   1.91135
   R14        2.53293  -0.00011  -0.00004  -0.00014  -0.00018   2.53274
   R15        2.03459  -0.00001  -0.00001   0.00003   0.00002   2.03461
   R16        4.02462   0.00115   0.00139   0.01879   0.02017   4.04480
   R17        2.91789   0.00003  -0.00005  -0.00010  -0.00014   2.91775
   R18        2.07288   0.00001  -0.00003  -0.00012  -0.00015   2.07273
   R19        2.07751  -0.00001   0.00001  -0.00012  -0.00011   2.07740
   R20        2.07582  -0.00006   0.00000  -0.00018  -0.00017   2.07565
   R21        2.92787   0.00019   0.00015   0.00119   0.00135   2.92922
   R22        2.07687   0.00004   0.00001   0.00012   0.00012   2.07699
   R23        2.07357  -0.00007   0.00001  -0.00006  -0.00005   2.07352
   R24        2.88026   0.00014   0.00002   0.00007   0.00008   2.88035
   R25        2.07085  -0.00010  -0.00003  -0.00029  -0.00033   2.07053
   R26        2.07615   0.00001  -0.00003  -0.00019  -0.00022   2.07593
   R27        2.41106  -0.00036   0.00000  -0.00071  -0.00072   2.41034
   R28        2.52746   0.00019   0.00007   0.00092   0.00098   2.52844
   R29        4.03601   0.00015   0.00073   0.00448   0.00521   4.04122
   R30        2.51962  -0.00101  -0.00208  -0.01238  -0.01445   2.50517
   R31        2.91696   0.00003   0.00000   0.00040   0.00040   2.91736
   R32        2.07182  -0.00002  -0.00001  -0.00006  -0.00007   2.07175
   R33        2.07040   0.00001   0.00000   0.00002   0.00003   2.07042
   R34        2.07382   0.00001   0.00000   0.00003   0.00003   2.07384
   R35        2.84754   0.00005  -0.00008   0.00005  -0.00003   2.84752
   R36        2.07962   0.00000  -0.00001  -0.00007  -0.00008   2.07954
   R37        2.08055  -0.00002   0.00000  -0.00009  -0.00009   2.08046
   R38        2.61998   0.00029  -0.00004   0.00027   0.00022   2.62020
   R39        2.65671  -0.00027  -0.00002  -0.00032  -0.00034   2.65637
   R40        2.65519  -0.00008  -0.00007  -0.00043  -0.00051   2.65469
   R41        2.03413  -0.00001  -0.00002  -0.00008  -0.00010   2.03403
   R42        2.59614   0.00018   0.00002   0.00034   0.00037   2.59651
   R43        1.91269   0.00000   0.00000   0.00000   0.00000   1.91269
   R44        2.53196  -0.00038  -0.00002  -0.00055  -0.00057   2.53139
   R45        2.03550  -0.00010   0.00001  -0.00009  -0.00009   2.03541
   R46        3.87312  -0.00040  -0.00088  -0.00634  -0.00723   3.86589
   R47        2.91758  -0.00003   0.00009   0.00033   0.00043   2.91801
   R48        2.07274  -0.00001   0.00000  -0.00005  -0.00006   2.07269
   R49        2.07230   0.00000  -0.00001  -0.00005  -0.00006   2.07224
   R50        2.07061  -0.00002   0.00000  -0.00002  -0.00001   2.07059
   R51        2.84395   0.00002   0.00003   0.00032   0.00034   2.84429
   R52        2.07845  -0.00001  -0.00001  -0.00008  -0.00009   2.07836
   R53        2.07864   0.00004  -0.00001  -0.00001  -0.00002   2.07862
   R54        2.61935   0.00065   0.00000   0.00106   0.00105   2.62040
   R55        2.65228  -0.00041  -0.00006  -0.00065  -0.00071   2.65157
   R56        2.64596  -0.00033  -0.00011  -0.00074  -0.00085   2.64511
   R57        2.03295   0.00018   0.00002   0.00030   0.00032   2.03327
   R58        2.59688   0.00037   0.00007   0.00054   0.00062   2.59750
   R59        1.91258   0.00002   0.00000   0.00003   0.00003   1.91262
   R60        2.53025  -0.00076  -0.00001  -0.00092  -0.00093   2.52931
   R61        2.03560  -0.00024  -0.00001  -0.00026  -0.00027   2.03533
   R62        3.70161  -0.00153  -0.00036  -0.00517  -0.00554   3.69607
   R63        1.86013  -0.00013  -0.00011  -0.00046  -0.00057   1.85957
   R64        2.10777   0.00108   0.00078   0.00746   0.00825   2.11602
   R65        3.62651  -0.00109   0.00004   0.00044   0.00048   3.62698
   R66        2.39325  -0.00008  -0.00003  -0.00022  -0.00025   2.39300
   R67        2.58522   0.00028   0.00002   0.00047   0.00050   2.58572
   R68        2.86957   0.00003   0.00001   0.00004   0.00005   2.86962
   R69        4.46686   0.00024   0.00059   0.00642   0.00702   4.47389
   R70        2.76749   0.00038   0.00010   0.00113   0.00124   2.76872
   R71        1.91383  -0.00001   0.00000  -0.00002  -0.00002   1.91381
   R72        2.90121  -0.00022  -0.00010  -0.00080  -0.00090   2.90031
   R73        2.07392   0.00004   0.00000   0.00004   0.00004   2.07396
   R74        2.06965  -0.00002  -0.00001  -0.00005  -0.00006   2.06959
   R75        2.41511   0.00024   0.00012   0.00062   0.00074   2.41585
   R76        2.54958   0.00027   0.00004   0.00034   0.00038   2.54996
   R77        4.18136  -0.00115  -0.00350  -0.02818  -0.03169   4.14967
   R78        1.91762   0.00006   0.00000   0.00007   0.00007   1.91769
   R79        2.78565   0.00014  -0.00009  -0.00004  -0.00014   2.78551
   R80        2.06923  -0.00001   0.00000   0.00007   0.00006   2.06929
   R81        2.06272  -0.00003  -0.00002  -0.00016  -0.00018   2.06254
   R82        2.07074   0.00011   0.00004   0.00022   0.00026   2.07100
   R83        2.07209  -0.00001   0.00000  -0.00003  -0.00004   2.07205
   R84        2.06884  -0.00002   0.00000  -0.00004  -0.00004   2.06880
   R85        2.06910   0.00002   0.00000   0.00006   0.00006   2.06915
    A1        1.92421  -0.00008  -0.00002  -0.00036  -0.00039   1.92382
    A2        1.93572   0.00003   0.00001   0.00031   0.00033   1.93604
    A3        1.95318   0.00007   0.00006   0.00064   0.00069   1.95388
    A4        1.88796   0.00002  -0.00001  -0.00017  -0.00018   1.88778
    A5        1.87244  -0.00001  -0.00007  -0.00062  -0.00069   1.87174
    A6        1.88792  -0.00003   0.00003   0.00016   0.00019   1.88811
    A7        1.98844   0.00001  -0.00004   0.00022   0.00016   1.98860
    A8        1.90901  -0.00002   0.00005  -0.00116  -0.00112   1.90790
    A9        1.90394   0.00009  -0.00004   0.00153   0.00150   1.90544
   A10        1.88269  -0.00004   0.00005  -0.00107  -0.00101   1.88168
   A11        1.91855  -0.00005  -0.00005   0.00027   0.00022   1.91877
   A12        1.85655   0.00002   0.00003   0.00017   0.00019   1.85674
   A13        2.30991  -0.00038   0.00007  -0.00133  -0.00126   2.30865
   A14        2.14242   0.00024  -0.00006   0.00098   0.00092   2.14334
   A15        1.83083   0.00014  -0.00001   0.00033   0.00032   1.83115
   A16        1.91791   0.00008   0.00005   0.00047   0.00052   1.91843
   A17        2.24171  -0.00017  -0.00002  -0.00071  -0.00072   2.24099
   A18        2.12307   0.00009  -0.00004   0.00016   0.00012   2.12319
   A19        1.89572  -0.00029  -0.00006  -0.00102  -0.00108   1.89465
   A20        2.19227   0.00009  -0.00001   0.00020   0.00019   2.19246
   A21        2.19505   0.00021   0.00006   0.00080   0.00086   2.19591
   A22        1.92363   0.00023   0.00007   0.00097   0.00104   1.92467
   A23        2.15787  -0.00006  -0.00004  -0.00035  -0.00040   2.15748
   A24        2.20167  -0.00017  -0.00002  -0.00061  -0.00064   2.20104
   A25        1.85668  -0.00015  -0.00007  -0.00074  -0.00080   1.85587
   A26        2.24438   0.00012   0.00025   0.00169   0.00194   2.24632
   A27        2.18191   0.00003  -0.00017  -0.00095  -0.00112   2.18080
   A28        1.93722   0.00003   0.00002   0.00046   0.00048   1.93769
   A29        1.93482   0.00001   0.00004  -0.00001   0.00003   1.93485
   A30        1.93288  -0.00004  -0.00012  -0.00083  -0.00095   1.93193
   A31        1.88884   0.00000  -0.00003   0.00019   0.00016   1.88900
   A32        1.88553   0.00000   0.00006   0.00012   0.00018   1.88571
   A33        1.88265   0.00001   0.00004   0.00008   0.00012   1.88278
   A34        1.96951   0.00023   0.00034   0.00210   0.00243   1.97194
   A35        1.91451  -0.00010  -0.00009  -0.00051  -0.00060   1.91390
   A36        1.91079   0.00002   0.00000   0.00028   0.00029   1.91108
   A37        1.89960  -0.00004  -0.00015  -0.00073  -0.00087   1.89873
   A38        1.89327  -0.00017  -0.00008  -0.00118  -0.00126   1.89200
   A39        1.87362   0.00005  -0.00004  -0.00007  -0.00011   1.87351
   A40        1.93324   0.00019  -0.00006   0.00010   0.00004   1.93328
   A41        1.93903  -0.00010   0.00002  -0.00021  -0.00019   1.93884
   A42        1.90496  -0.00007  -0.00036  -0.00196  -0.00232   1.90264
   A43        1.90358  -0.00001   0.00018   0.00134   0.00152   1.90510
   A44        1.89216  -0.00004   0.00009   0.00006   0.00015   1.89231
   A45        1.88977   0.00003   0.00014   0.00069   0.00083   1.89060
   A46        2.10606   0.00022   0.00003   0.00063   0.00067   2.10673
   A47        2.04053  -0.00006   0.00015   0.00054   0.00069   2.04121
   A48        2.13565  -0.00016  -0.00009  -0.00095  -0.00107   2.13458
   A49        1.81931   0.00023  -0.00011  -0.00106  -0.00122   1.81809
   A50        1.84490  -0.00010  -0.00065   0.00029  -0.00036   1.84454
   A51        1.93769  -0.00002  -0.00002  -0.00003  -0.00005   1.93763
   A52        1.92190  -0.00002   0.00002   0.00009   0.00010   1.92200
   A53        1.94231   0.00001  -0.00001  -0.00005  -0.00006   1.94225
   A54        1.88792   0.00000   0.00003   0.00002   0.00004   1.88796
   A55        1.89078   0.00002   0.00003   0.00026   0.00029   1.89108
   A56        1.88140   0.00000  -0.00003  -0.00030  -0.00033   1.88107
   A57        1.98108   0.00006  -0.00035  -0.00104  -0.00140   1.97968
   A58        1.89924  -0.00004   0.00010   0.00016   0.00026   1.89951
   A59        1.90788  -0.00002   0.00003  -0.00011  -0.00008   1.90780
   A60        1.90085  -0.00001   0.00009   0.00047   0.00056   1.90141
   A61        1.91358   0.00000   0.00015   0.00068   0.00083   1.91441
   A62        1.85707   0.00002   0.00001  -0.00011  -0.00010   1.85696
   A63        2.32406  -0.00003  -0.00036  -0.00206  -0.00244   2.32162
   A64        2.13176   0.00014   0.00035   0.00233   0.00269   2.13445
   A65        1.82703  -0.00011   0.00001  -0.00027  -0.00026   1.82677
   A66        1.91598   0.00003   0.00003   0.00022   0.00024   1.91622
   A67        2.24781   0.00005  -0.00002   0.00014   0.00012   2.24793
   A68        2.11864  -0.00008   0.00002  -0.00023  -0.00022   2.11843
   A69        1.90241   0.00000  -0.00002   0.00004   0.00001   1.90242
   A70        2.18833   0.00000   0.00002   0.00010   0.00013   2.18846
   A71        2.19162   0.00000   0.00002  -0.00004  -0.00003   2.19160
   A72        1.91411   0.00010   0.00000   0.00002   0.00002   1.91413
   A73        2.18856   0.00002   0.00000   0.00018   0.00019   2.18875
   A74        2.17908  -0.00012  -0.00001  -0.00014  -0.00015   2.17893
   A75        1.86518  -0.00002   0.00000   0.00002   0.00002   1.86520
   A76        2.20155  -0.00025  -0.00025  -0.00293  -0.00319   2.19836
   A77        2.19145   0.00027   0.00023   0.00247   0.00270   2.19415
   A78        1.94209   0.00001   0.00001   0.00007   0.00008   1.94217
   A79        1.94048   0.00000  -0.00005  -0.00022  -0.00027   1.94021
   A80        1.92637  -0.00012  -0.00002  -0.00055  -0.00057   1.92581
   A81        1.89000   0.00002   0.00006   0.00048   0.00055   1.89055
   A82        1.87648   0.00004  -0.00002  -0.00007  -0.00009   1.87639
   A83        1.88620   0.00005   0.00002   0.00031   0.00032   1.88653
   A84        1.95899   0.00020  -0.00013   0.00048   0.00034   1.95933
   A85        1.90739  -0.00010  -0.00003  -0.00058  -0.00061   1.90678
   A86        1.90703  -0.00002   0.00002  -0.00011  -0.00009   1.90694
   A87        1.91121  -0.00005   0.00003  -0.00002   0.00002   1.91123
   A88        1.92035  -0.00008   0.00012   0.00025   0.00037   1.92073
   A89        1.85598   0.00004   0.00000  -0.00006  -0.00007   1.85592
   A90        2.30120   0.00037  -0.00031  -0.00056  -0.00088   2.30032
   A91        2.15257  -0.00016   0.00035   0.00085   0.00121   2.15378
   A92        1.82939  -0.00021  -0.00004  -0.00032  -0.00036   1.82902
   A93        1.91261   0.00007   0.00013   0.00039   0.00052   1.91313
   A94        2.25203   0.00009  -0.00010  -0.00006  -0.00015   2.25188
   A95        2.11842  -0.00016  -0.00003  -0.00030  -0.00033   2.11809
   A96        1.90185  -0.00009  -0.00004  -0.00035  -0.00040   1.90146
   A97        2.19204  -0.00004   0.00000  -0.00016  -0.00016   2.19188
   A98        2.18909   0.00013   0.00004   0.00047   0.00051   2.18959
   A99        1.90979   0.00025   0.00007   0.00071   0.00077   1.91056
   A100       2.19458  -0.00012  -0.00005  -0.00054  -0.00060   2.19398
   A101       2.17864  -0.00013  -0.00003  -0.00026  -0.00029   2.17835
   A102       1.87107  -0.00001  -0.00011  -0.00038  -0.00048   1.87058
   A103       2.25181  -0.00023  -0.00009  -0.00012  -0.00022   2.25159
   A104       2.15857   0.00023   0.00024   0.00033   0.00059   2.15916
   A105       1.77973  -0.00019  -0.00051  -0.00149  -0.00198   1.77774
   A106       2.08431   0.00021   0.00094   0.00081   0.00175   2.08606
   A107       2.20500  -0.00004  -0.00015   0.00344   0.00326   2.20825
   A108       2.08465  -0.00013  -0.00066  -0.00127  -0.00194   2.08271
   A109       2.12825  -0.00011  -0.00015  -0.00066  -0.00081   2.12743
   A110       2.11787   0.00000   0.00008   0.00024   0.00032   2.11819
   A111       2.03690   0.00011   0.00007   0.00043   0.00050   2.03740
   A112       2.28597  -0.00010  -0.00012  -0.00093  -0.00107   2.28490
   A113       2.13808   0.00016  -0.00014   0.00014  -0.00002   2.13806
   A114       2.07428  -0.00007   0.00005  -0.00012  -0.00007   2.07421
   A115       2.07043  -0.00009   0.00007  -0.00021  -0.00014   2.07028
   A116       1.97704   0.00033   0.00021   0.00194   0.00214   1.97919
   A117       1.90230   0.00005   0.00009   0.00086   0.00094   1.90325
   A118       1.90287  -0.00012   0.00000  -0.00037  -0.00036   1.90251
   A119       1.82956  -0.00028  -0.00016  -0.00184  -0.00200   1.82756
   A120       1.94489  -0.00006  -0.00009  -0.00048  -0.00057   1.94432
   A121       1.90471   0.00006  -0.00006  -0.00016  -0.00022   1.90449
   A122       2.10678  -0.00036   0.00017   0.00038   0.00050   2.10729
   A123       2.03038   0.00017  -0.00016   0.00042   0.00026   2.03064
   A124       2.14455   0.00019   0.00002  -0.00058  -0.00054   2.14401
   A125       2.07886   0.00042   0.00054   0.00663   0.00714   2.08601
   A126       2.06176   0.00001  -0.00011  -0.00046  -0.00058   2.06118
   A127       2.16394   0.00000   0.00009   0.00007   0.00016   2.16410
   A128       2.03903  -0.00001  -0.00011  -0.00023  -0.00034   2.03870
   A129       1.91711   0.00002   0.00012   0.00084   0.00096   1.91807
   A130       1.89593   0.00005   0.00007   0.00018   0.00025   1.89618
   A131       1.90339  -0.00005  -0.00007  -0.00062  -0.00070   1.90269
   A132       1.91215   0.00000   0.00001   0.00024   0.00026   1.91241
   A133       1.92681   0.00006  -0.00013   0.00047   0.00034   1.92715
   A134       1.90812  -0.00008   0.00000  -0.00113  -0.00113   1.90699
   A135       1.90464   0.00000   0.00000  -0.00013  -0.00014   1.90451
   A136       1.90597   0.00000   0.00003   0.00023   0.00026   1.90623
   A137       1.97601   0.00003   0.00000   0.00010   0.00010   1.97610
   A138       1.87636  -0.00002  -0.00003  -0.00023  -0.00026   1.87610
   A139       1.89338  -0.00003   0.00000  -0.00014  -0.00015   1.89323
   A140       1.90491   0.00001   0.00001   0.00016   0.00016   1.90507
   A141       1.70665   0.00008   0.00007  -0.00043  -0.00038   1.70627
   A142       1.55547  -0.00002   0.00019   0.00078   0.00098   1.55645
   A143       1.64499   0.00026  -0.00101   0.00019  -0.00083   1.64415
   A144       1.61562  -0.00020  -0.00094  -0.00599  -0.00692   1.60869
   A145       1.68309  -0.00003  -0.00035  -0.00106  -0.00142   1.68166
   A146       1.54149   0.00015   0.00024   0.00023   0.00048   1.54197
   A147       1.50729  -0.00007   0.00010   0.00053   0.00064   1.50792
   A148       1.47721  -0.00028   0.00005  -0.00368  -0.00362   1.47359
   A149       1.56913   0.00008   0.00101   0.00190   0.00292   1.57205
   A150       1.59970   0.00003   0.00077   0.00275   0.00352   1.60322
   A151       1.47841  -0.00024  -0.00070  -0.00088  -0.00159   1.47683
   A152       1.46606   0.00023   0.00081   0.00635   0.00716   1.47323
   A153       3.19355  -0.00007  -0.00536  -0.00719  -0.01254   3.18101
   A154       3.21394   0.00001   0.00017   0.00009   0.00026   3.21419
   A155       3.32227  -0.00012  -0.00087  -0.00643  -0.00730   3.31496
   A156       3.20045   0.00024  -0.00082   0.00098   0.00015   3.20060
   A157       3.38329  -0.00034  -0.00035  -0.00202  -0.00241   3.38087
   A158       3.03986  -0.00031   0.00024  -0.00296  -0.00271   3.03714
   A159       3.03271  -0.00006  -0.00070  -0.00106  -0.00176   3.03095
   A160       3.23333   0.00016  -0.00022  -0.00073  -0.00096   3.23238
    D1        3.11253  -0.00003  -0.00003  -0.00238  -0.00241   3.11012
    D2        1.00427   0.00004  -0.00011  -0.00031  -0.00041   1.00385
    D3       -1.01980  -0.00002  -0.00015  -0.00072  -0.00086  -1.02066
    D4        1.02185  -0.00001  -0.00001  -0.00213  -0.00215   1.01971
    D5       -1.08641   0.00006  -0.00009  -0.00006  -0.00015  -1.08656
    D6       -3.11047   0.00000  -0.00013  -0.00047  -0.00060  -3.11108
    D7       -1.08815  -0.00005  -0.00010  -0.00299  -0.00309  -1.09124
    D8        3.08678   0.00002  -0.00017  -0.00092  -0.00109   3.08568
    D9        1.06271  -0.00004  -0.00021  -0.00133  -0.00155   1.06117
   D10       -2.19628   0.00006  -0.00258  -0.00258  -0.00515  -2.20143
   D11        0.95359   0.00008  -0.00258   0.00040  -0.00218   0.95140
   D12       -0.07338   0.00001  -0.00251  -0.00469  -0.00719  -0.08057
   D13        3.07649   0.00003  -0.00251  -0.00171  -0.00422   3.07227
   D14        1.94401  -0.00002  -0.00246  -0.00494  -0.00740   1.93661
   D15       -1.18931   0.00000  -0.00247  -0.00197  -0.00443  -1.19374
   D16       -3.13205   0.00001   0.00094   0.00019   0.00111  -3.13093
   D17        0.04338  -0.00003   0.00126   0.00252   0.00378   0.04716
   D18        0.00234  -0.00001   0.00094  -0.00239  -0.00146   0.00088
   D19       -3.10541  -0.00005   0.00126  -0.00006   0.00120  -3.10421
   D20        3.13370   0.00005   0.00037  -0.00006   0.00032   3.13402
   D21       -0.02549   0.00001  -0.00016  -0.00074  -0.00090  -0.02639
   D22       -0.00157   0.00007   0.00037   0.00223   0.00260   0.00104
   D23        3.12243   0.00002  -0.00017   0.00154   0.00138   3.12381
   D24       -0.00227  -0.00005  -0.00192   0.00168  -0.00023  -0.00250
   D25        3.11773  -0.00005  -0.00108   0.00170   0.00063   3.11836
   D26        3.10819  -0.00002  -0.00222  -0.00048  -0.00270   3.10549
   D27       -0.05499  -0.00002  -0.00138  -0.00047  -0.00184  -0.05683
   D28        0.00021  -0.00010  -0.00162  -0.00128  -0.00290  -0.00269
   D29        3.13825   0.00000   0.00003   0.00024   0.00027   3.13852
   D30       -3.12376  -0.00006  -0.00108  -0.00058  -0.00166  -3.12542
   D31        0.01429   0.00005   0.00058   0.00093   0.00150   0.01579
   D32        0.00124   0.00009   0.00215  -0.00023   0.00192   0.00315
   D33       -3.11975   0.00009   0.00134  -0.00028   0.00105  -3.11870
   D34       -3.13670  -0.00002   0.00044  -0.00179  -0.00135  -3.13805
   D35        0.02550  -0.00002  -0.00037  -0.00184  -0.00222   0.02328
   D36        1.98342   0.00005  -0.00625   0.01580   0.00955   1.99297
   D37       -2.61773   0.00002  -0.00658   0.01483   0.00824  -2.60948
   D38        0.43212  -0.00014  -0.00636   0.01557   0.00920   0.44133
   D39       -1.04929   0.00011  -0.00555   0.01686   0.01131  -1.03798
   D40       -1.18347   0.00005  -0.00526   0.01582   0.01057  -1.17290
   D41        0.49857   0.00001  -0.00559   0.01486   0.00927   0.50783
   D42       -2.73476  -0.00015  -0.00537   0.01559   0.01022  -2.72454
   D43        2.06701   0.00010  -0.00456   0.01689   0.01233   2.07934
   D44        1.07199  -0.00002  -0.00006  -0.00066  -0.00071   1.07128
   D45       -3.09010   0.00001  -0.00008  -0.00053  -0.00061  -3.09071
   D46       -1.03840   0.00003  -0.00018  -0.00075  -0.00093  -1.03933
   D47       -1.02777  -0.00005  -0.00006  -0.00120  -0.00125  -1.02902
   D48        1.09333  -0.00001  -0.00008  -0.00107  -0.00115   1.09218
   D49       -3.13816   0.00001  -0.00018  -0.00129  -0.00147  -3.13962
   D50       -3.11689  -0.00003  -0.00005  -0.00075  -0.00080  -3.11770
   D51       -0.99579   0.00000  -0.00008  -0.00062  -0.00071  -0.99650
   D52        1.05591   0.00002  -0.00018  -0.00084  -0.00102   1.05489
   D53       -1.04377  -0.00003  -0.00013  -0.00291  -0.00304  -1.04682
   D54        1.07479   0.00002   0.00008  -0.00129  -0.00122   1.07357
   D55       -3.12579  -0.00005   0.00003  -0.00181  -0.00179  -3.12758
   D56        3.10990  -0.00002  -0.00013  -0.00314  -0.00327   3.10663
   D57       -1.05473   0.00002   0.00007  -0.00152  -0.00145  -1.05617
   D58        1.02788  -0.00004   0.00003  -0.00205  -0.00202   1.02586
   D59        1.07656   0.00002   0.00004  -0.00201  -0.00198   1.07459
   D60       -3.08806   0.00007   0.00024  -0.00039  -0.00015  -3.08821
   D61       -1.00545   0.00001   0.00020  -0.00092  -0.00072  -1.00618
   D62       -0.95588   0.00002  -0.00112   0.00142   0.00030  -0.95558
   D63        2.14001   0.00006   0.00112   0.00672   0.00783   2.14784
   D64       -3.09520   0.00003  -0.00122   0.00072  -0.00051  -3.09571
   D65        0.00069   0.00007   0.00101   0.00602   0.00702   0.00771
   D66        1.13382   0.00002  -0.00154  -0.00088  -0.00243   1.13139
   D67       -2.05347   0.00006   0.00069   0.00442   0.00510  -2.04837
   D68        2.99808  -0.00018  -0.00024  -0.00443  -0.00468   2.99340
   D69       -0.09526  -0.00023  -0.00261  -0.01007  -0.01268  -0.10794
   D70       -3.00820   0.00021  -0.00326   0.00116  -0.00211  -3.01031
   D71        0.08685   0.00027  -0.00098   0.00661   0.00560   0.09245
   D72        0.05143   0.00002   0.00458   0.00780   0.01238   0.06381
   D73       -0.04291  -0.00020   0.00186  -0.00237  -0.00052  -0.04343
   D74        2.34293   0.00000   0.00159   0.00042   0.00198   2.34490
   D75       -1.03432  -0.00001  -0.00002  -0.00065  -0.00068  -1.03500
   D76        1.08522  -0.00002  -0.00007  -0.00063  -0.00070   1.08451
   D77        3.10665  -0.00003   0.00000  -0.00072  -0.00072   3.10593
   D78       -3.12471   0.00001  -0.00005  -0.00072  -0.00077  -3.12548
   D79       -1.00517   0.00000  -0.00010  -0.00069  -0.00079  -1.00596
   D80        1.01627  -0.00001  -0.00002  -0.00079  -0.00081   1.01546
   D81        1.07326   0.00001  -0.00001  -0.00038  -0.00039   1.07287
   D82       -3.09039   0.00001  -0.00006  -0.00035  -0.00041  -3.09079
   D83       -1.06895  -0.00001   0.00002  -0.00045  -0.00043  -1.06938
   D84       -0.12318  -0.00006  -0.00098  -0.01076  -0.01174  -0.13492
   D85        2.98541  -0.00007  -0.00139  -0.01067  -0.01205   2.97336
   D86       -2.24182  -0.00004  -0.00094  -0.01061  -0.01155  -2.25336
   D87        0.86678  -0.00005  -0.00135  -0.01052  -0.01186   0.85491
   D88        2.01588  -0.00004  -0.00108  -0.01113  -0.01220   2.00368
   D89       -1.15871  -0.00006  -0.00149  -0.01104  -0.01252  -1.17123
   D90        3.10432   0.00005   0.00057   0.00346   0.00403   3.10835
   D91        0.00461   0.00000  -0.00015  -0.00013  -0.00028   0.00433
   D92       -0.00839   0.00006   0.00092   0.00334   0.00426  -0.00413
   D93       -3.10810   0.00001   0.00020  -0.00026  -0.00006  -3.10816
   D94       -3.10603  -0.00004  -0.00050  -0.00262  -0.00312  -3.10915
   D95       -0.00589   0.00002  -0.00003  -0.00013  -0.00016  -0.00605
   D96        0.01068  -0.00004  -0.00081  -0.00260  -0.00341   0.00727
   D97        3.11082   0.00001  -0.00034  -0.00011  -0.00045   3.11037
   D98        0.00306  -0.00005  -0.00070  -0.00289  -0.00359  -0.00052
   D99       -2.90962  -0.00005  -0.00063  -0.00133  -0.00197  -2.91159
   D100       3.10642  -0.00001  -0.00005   0.00040   0.00036   3.10677
   D101       0.19373  -0.00001   0.00002   0.00196   0.00198   0.19571
   D102      -0.00929   0.00001   0.00041   0.00090   0.00131  -0.00798
   D103       3.07689   0.00009   0.00032   0.00222   0.00254   3.07943
   D104      -3.10934  -0.00004  -0.00006  -0.00160  -0.00166  -3.11099
   D105      -0.02316   0.00003  -0.00015  -0.00028  -0.00043  -0.02359
   D106       0.00385   0.00002   0.00017   0.00118   0.00135   0.00520
   D107       2.91823  -0.00007   0.00002  -0.00127  -0.00125   2.91698
   D108      -3.08270  -0.00006   0.00026  -0.00014   0.00012  -3.08258
   D109      -0.16832  -0.00014   0.00012  -0.00259  -0.00248  -0.17080
   D110      -0.52378  -0.00022  -0.00124  -0.00131  -0.00254  -0.52632
   D111      -2.09442  -0.00020  -0.00139  -0.00191  -0.00330  -2.09772
   D112       1.11792   0.00006  -0.00223  -0.00107  -0.00331   1.11461
   D113       2.71955   0.00009  -0.00148   0.00165   0.00017   2.71973
   D114       2.88803  -0.00016  -0.00112   0.00103  -0.00007   2.88795
   D115       1.31739  -0.00015  -0.00127   0.00043  -0.00083   1.31655
   D116      -1.75346   0.00012  -0.00211   0.00127  -0.00084  -1.75431
   D117      -0.15183   0.00014  -0.00136   0.00400   0.00264  -0.14919
   D118      -1.05033  -0.00004  -0.00027  -0.00343  -0.00370  -1.05403
   D119       3.10904  -0.00003  -0.00020  -0.00333  -0.00353   3.10551
   D120       1.08483  -0.00001  -0.00019  -0.00287  -0.00306   1.08177
   D121       1.05801   0.00000  -0.00021  -0.00292  -0.00313   1.05489
   D122      -1.06580   0.00000  -0.00015  -0.00281  -0.00295  -1.06875
   D123      -3.09001   0.00002  -0.00013  -0.00235  -0.00249  -3.09249
   D124      -3.13218  -0.00001  -0.00023  -0.00303  -0.00327  -3.13545
   D125       1.02719  -0.00001  -0.00017  -0.00293  -0.00310   1.02409
   D126      -0.99702   0.00001  -0.00016  -0.00247  -0.00263  -0.99965
   D127       0.39975   0.00009   0.00104   0.01185   0.01289   0.41264
   D128      -2.73253   0.00011   0.00181   0.01529   0.01711  -2.71542
   D129       2.52137   0.00005   0.00094   0.01142   0.01236   2.53373
   D130      -0.61090   0.00008   0.00171   0.01487   0.01658  -0.59432
   D131      -1.72784   0.00003   0.00102   0.01148   0.01251  -1.71533
   D132       1.42307   0.00005   0.00180   0.01493   0.01673   1.43980
   D133      -3.12291   0.00003  -0.00009  -0.00111  -0.00120  -3.12411
   D134       0.00214   0.00006   0.00017   0.00124   0.00141   0.00355
   D135       0.01063   0.00001  -0.00075  -0.00408  -0.00484   0.00579
   D136       3.13568   0.00004  -0.00050  -0.00173  -0.00223   3.13345
   D137       3.12425   0.00000   0.00013   0.00067   0.00080   3.12504
   D138       0.00359   0.00004   0.00025   0.00285   0.00310   0.00669
   D139      -0.01016   0.00002   0.00073   0.00333   0.00405  -0.00611
   D140      -3.13082   0.00006   0.00085   0.00551   0.00636  -3.12446
   D141      -0.00730  -0.00004   0.00051   0.00340   0.00391  -0.00339
   D142       3.07194  -0.00018   0.00145   0.00048   0.00193   3.07387
   D143      -3.13385  -0.00006   0.00028   0.00126   0.00154  -3.13231
   D144      -0.05460  -0.00020   0.00122  -0.00166  -0.00045  -0.05505
   D145       0.00604  -0.00004  -0.00044  -0.00134  -0.00178   0.00427
   D146      -3.11620   0.00009   0.00025   0.00384   0.00409  -3.11211
   D147       3.12674  -0.00008  -0.00056  -0.00352  -0.00409   3.12266
   D148       0.00449   0.00006   0.00013   0.00165   0.00178   0.00628
   D149       0.00070   0.00005  -0.00004  -0.00123  -0.00127  -0.00057
   D150      -3.08269   0.00020  -0.00090   0.00151   0.00062  -3.08207
   D151       3.12316  -0.00008  -0.00073  -0.00635  -0.00708   3.11609
   D152       0.03978   0.00007  -0.00158  -0.00361  -0.00519   0.03458
   D153      -1.53665   0.00002  -0.00273   0.00383   0.00111  -1.53554
   D154       0.16914   0.00009  -0.00264   0.00348   0.00083   0.16997
   D155       1.66513  -0.00001  -0.00249   0.00368   0.00119   1.66633
   D156       3.13089   0.00022  -0.00177   0.00985   0.00807   3.13897
   D157       1.53336  -0.00015  -0.00167   0.00045  -0.00121   1.53215
   D158      -3.04404  -0.00008  -0.00158   0.00010  -0.00149  -3.04552
   D159      -1.54804  -0.00018  -0.00143   0.00030  -0.00113  -1.54917
   D160      -0.08229   0.00005  -0.00071   0.00647   0.00576  -0.07653
   D161       0.00801   0.00008  -0.00049   0.00049  -0.00001   0.00800
   D162      -2.51547   0.00015  -0.00069  -0.00416  -0.00484  -2.52031
   D163       1.68842  -0.00003  -0.00155  -0.00683  -0.00839   1.68003
   D164      -0.01646  -0.00011  -0.00166  -0.00640  -0.00806  -0.02452
   D165      -1.52285  -0.00005  -0.00175  -0.00685  -0.00860  -1.53145
   D166      -2.98572  -0.00027  -0.00247  -0.01294  -0.01540  -3.00112
   D167      -0.67252   0.00007  -0.00183  -0.01050  -0.01235  -0.68487
   D168      -2.37741  -0.00001  -0.00194  -0.01008  -0.01202  -2.38943
   D169       2.39939   0.00005  -0.00202  -0.01053  -0.01256   2.38683
   D170       0.93652  -0.00017  -0.00275  -0.01661  -0.01936   0.91716
   D171       0.86730  -0.00027  -0.00128  -0.01287  -0.01415   0.85315
   D172      -2.29497  -0.00028  -0.00133  -0.01241  -0.01373  -2.30871
   D173       0.07626   0.00008   0.00096   0.00788   0.00884   0.08510
   D174      -3.09598   0.00002   0.00000   0.00057   0.00058  -3.09540
   D175      -3.04556   0.00009   0.00101   0.00743   0.00844  -3.03712
   D176       0.06538   0.00002   0.00005   0.00013   0.00018   0.06556
   D177      -1.15409   0.00000  -0.00006  -0.00093  -0.00099  -1.15509
   D178       0.89242  -0.00002  -0.00008  -0.00115  -0.00124   0.89118
   D179       3.01859   0.00002  -0.00005  -0.00072  -0.00078   3.01782
   D180       1.96786   0.00000  -0.00011  -0.00050  -0.00061   1.96725
   D181      -2.26882  -0.00002  -0.00013  -0.00072  -0.00085  -2.26967
   D182      -0.14264   0.00001  -0.00010  -0.00029  -0.00039  -0.14304
   D183       3.09737  -0.00001   0.00087   0.00533   0.00619   3.10356
   D184       1.40755  -0.00001   0.00124   0.00618   0.00742   1.41497
   D185      -1.64624   0.00013   0.00106   0.00540   0.00647  -1.63977
   D186      -0.17143  -0.00011   0.00031   0.00447   0.00480  -0.16664
   D187      -1.45389   0.00002  -0.00072  -0.00537  -0.00608  -1.45997
   D188       0.57547  -0.00010  -0.00073  -0.00594  -0.00667   0.56880
   D189       2.65303  -0.00006  -0.00075  -0.00585  -0.00659   2.64643
   D190       1.71828   0.00009   0.00023   0.00192   0.00216   1.72045
   D191      -2.53553  -0.00003   0.00022   0.00135   0.00157  -2.53396
   D192      -0.45798   0.00001   0.00020   0.00144   0.00165  -0.45633
   D193       0.76063  -0.00002   0.00130   0.01181   0.01310   0.77373
   D194      -2.43762   0.00003   0.00155   0.01595   0.01749  -2.42014
   D195      -1.31125  -0.00009   0.00118   0.01090   0.01208  -1.29917
   D196       1.77368  -0.00003   0.00143   0.01504   0.01647   1.79015
   D197       2.91396   0.00003   0.00139   0.01241   0.01379   2.92775
   D198      -0.28429   0.00009   0.00164   0.01655   0.01818  -0.26611
   D199       0.94762   0.00000  -0.00140  -0.01267  -0.01409   0.93353
   D200      -2.13350  -0.00006  -0.00166  -0.01712  -0.01880  -2.15230
   D201      -0.00255   0.00005   0.00004  -0.00130  -0.00126  -0.00382
   D202      -2.93201   0.00010   0.00079   0.00221   0.00301  -2.92900
   D203       3.08104   0.00008   0.00029   0.00297   0.00326   3.08430
   D204       0.15158   0.00014   0.00105   0.00649   0.00753   0.15911
   D205       2.08577   0.00024   0.00077   0.00984   0.01062   2.09638
   D206      -2.64204   0.00023   0.00101   0.01073   0.01173  -2.63032
   D207       0.44455  -0.00003   0.00173   0.00914   0.01088   0.45543
   D208      -1.16518  -0.00006   0.00096   0.00688   0.00786  -1.15732
   D209      -2.40859   0.00000   0.00091   0.00804   0.00895  -2.39964
   D210      -0.31741   0.00004   0.00105   0.00895   0.00999  -0.30742
   D211       1.76084  -0.00005   0.00104   0.00733   0.00837   1.76921
   D212       0.94261   0.00005   0.00166   0.01154   0.01320   0.95581
   D213       3.03379   0.00009   0.00179   0.01245   0.01424   3.04803
   D214      -1.17115   0.00000   0.00179   0.01083   0.01262  -1.15853
         Item               Value     Threshold  Converged?
 Maximum Force            0.001525     0.000450     NO 
 RMS     Force            0.000186     0.000300     YES
 Maximum Displacement     0.066705     0.001800     NO 
 RMS     Displacement     0.016287     0.001200     NO 
 Predicted change in Energy=-8.656240D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.008618   -2.579898   -3.563675
      2          6           0       -3.302448   -1.200504   -3.624857
      3          6           0       -2.059207   -1.113216   -2.781972
      4          6           0       -1.662525   -0.224519   -1.792932
      5          7           0       -0.995096   -2.020010   -2.900699
      6          6           0       -0.014962   -1.664074   -2.004767
      7          7           0       -0.387302   -0.575522   -1.317203
      8          6           0       -5.204707   -0.813804   -0.226993
      9          6           0       -5.794861    0.107708    0.862267
     10          6           0       -5.151621    1.517957    0.875649
     11          6           0       -3.652393    1.425748    1.134576
     12          8           0       -3.205088    0.815367    2.161343
     13          8           0       -2.844042    1.970804    0.218219
     14          6           0       -2.250879   -4.012169    3.054744
     15          6           0       -0.878531   -3.726300    3.701476
     16          6           0       -0.078915   -2.678263    2.971545
     17          6           0       -0.262523   -2.017345    1.766559
     18          7           0        1.102559   -2.130969    3.501226
     19          6           0        1.581438   -1.177684    2.635298
     20          7           0        0.774140   -1.089911    1.569950
     21          6           0        4.738793   -3.912552   -1.364753
     22          6           0        5.189049   -2.507170   -1.819232
     23          6           0        4.151139   -1.455485   -1.532650
     24          6           0        3.117887   -1.404090   -0.609305
     25          7           0        4.057317   -0.249018   -2.242908
     26          6           0        2.997721    0.476313   -1.752494
     27          7           0        2.412419   -0.204550   -0.759868
     28          1           0       -4.920544   -2.566116   -4.171778
     29          1           0       -4.288226   -2.831155   -2.534356
     30          1           0       -3.370274   -3.385735   -3.952016
     31          1           0       -3.994449   -0.423825   -3.282571
     32          1           0       -3.062969   -0.963130   -4.672651
     33          1           0       -2.211785    0.607233   -1.379757
     34          1           0       -0.963819   -2.812592   -3.528274
     35          1           0        0.911533   -2.200534   -1.890594
     36          1           0       -4.132193   -0.977140   -0.065450
     37          1           0       -5.339151   -0.374980   -1.225916
     38          1           0       -5.702916   -1.792667   -0.218926
     39          1           0       -6.878070    0.214128    0.709476
     40          1           0       -5.647031   -0.349846    1.848558
     41          1           0       -5.321152    2.037592   -0.073954
     42          1           0       -5.606993    2.111399    1.680161
     43          1           0       -2.864961   -3.104710    3.018063
     44          1           0       -2.791505   -4.767329    3.635985
     45          1           0       -2.137526   -4.394209    2.032224
     46          1           0       -1.036716   -3.396397    4.739322
     47          1           0       -0.300527   -4.661630    3.757374
     48          1           0       -1.066204   -2.118170    1.057696
     49          1           0        1.512915   -2.375028    4.393691
     50          1           0        2.443424   -0.555131    2.807169
     51          1           0        4.550051   -3.940129   -0.284648
     52          1           0        3.823012   -4.221687   -1.882699
     53          1           0        5.518449   -4.651110   -1.582128
     54          1           0        5.404298   -2.526448   -2.897611
     55          1           0        6.134584   -2.249874   -1.319558
     56          1           0        2.831237   -2.133489    0.127922
     57          1           0        4.658108    0.032794   -3.007111
     58          1           0        2.667038    1.433101   -2.120255
     59          8           0       -0.704935    1.189325    1.060140
     60          1           0       -1.090981    0.742687    1.847425
     61          1           0       -1.614784    1.623311    0.572622
     62          6           0        2.939317    2.612099    1.466771
     63          8           0        2.325892    1.512488    1.601455
     64          7           0        2.293700    3.758915    1.092280
     65          6           0        0.839920    3.824274    0.922267
     66          6           0        0.364982    3.341183   -0.454904
     67          8           0        0.843258    2.275378   -0.974180
     68          7           0       -0.613754    4.064030   -1.038337
     69          1           0        0.364626    3.140119    1.636775
     70          1           0        0.502653    4.846222    1.125464
     71          1           0        2.836123    4.603719    0.959127
     72          1           0       -0.975204    4.870017   -0.538786
     73          6           0       -1.372391    3.620199   -2.221656
     74          1           0       -1.494642    4.454397   -2.920401
     75          1           0       -0.820287    2.813919   -2.707824
     76          1           0       -2.350338    3.245354   -1.898910
     77          6           0        4.428802    2.724817    1.740045
     78          1           0        4.611659    2.557492    2.808146
     79          1           0        4.956715    1.939929    1.188903
     80          1           0        4.845654    3.699282    1.465149
     81         27           0        0.802067    0.401606    0.170073
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1011941      0.0749526      0.0682074
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5191.7717407372 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34311 LenP2D=  125629.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.37D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002785   -0.001631   -0.000255 Ang=   0.37 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7718 S= 0.5108
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44027942     A.U. after   68 cycles
            NFock= 68  Conv=0.44D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7650 S= 0.5075
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7650,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34311 LenP2D=  125629.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000076131    0.000052256   -0.000164391
      3        6           0.000161485    0.000006038    0.000368051
      4        6          -0.000092578    0.000087595   -0.000296430
      5        7          -0.000122278    0.000030633    0.000080999
      6        6           0.000042091   -0.000274980   -0.000141254
      7        7          -0.000176528    0.000863442    0.000755304
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000196108   -0.000049893   -0.000056445
     10        6           0.000096617    0.000735254    0.000300108
     11        6          -0.000168295   -0.000220407   -0.000937607
     12        8          -0.000213141   -0.000059274    0.000481696
     13        8           0.000720221   -0.000251457   -0.000297695
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001736   -0.000021488   -0.000002208
     16        6           0.000019883   -0.000249152   -0.000277720
     17        6           0.000058164    0.000211852    0.000419583
     18        7          -0.000130067    0.000185718    0.000079165
     19        6          -0.000105956   -0.000191084   -0.000064143
     20        7           0.000202324   -0.000531626    0.000347237
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000059944   -0.000050549    0.000156034
     23        6          -0.000279347    0.000357843    0.000397081
     24        6          -0.000088085   -0.000111093   -0.000231143
     25        7           0.000244176    0.000160714   -0.000082735
     26        6          -0.000366367    0.000032654   -0.000104509
     27        7          -0.000226100   -0.000739996   -0.000411954
     28        1          -0.000024009   -0.000021222    0.000012129
     29        1           0.000026596   -0.000007710    0.000014961
     30        1           0.000012558    0.000013583   -0.000024127
     31        1          -0.000010346   -0.000115635   -0.000003652
     32        1           0.000007376    0.000065125   -0.000001624
     33        1           0.000064823   -0.000084086   -0.000013135
     34        1          -0.000034979   -0.000001102    0.000002279
     35        1           0.000089087   -0.000028471   -0.000030641
     36        1           0.000071007    0.000021982    0.000003419
     37        1          -0.000012493    0.000016919    0.000033545
     38        1           0.000032639    0.000000764    0.000021561
     39        1          -0.000019384    0.000011599    0.000015201
     40        1           0.000027816   -0.000065761    0.000023554
     41        1           0.000019880    0.000009629    0.000012526
     42        1           0.000083305   -0.000195262    0.000016004
     43        1           0.000003288    0.000013361   -0.000000040
     44        1           0.000019876    0.000010992   -0.000020154
     45        1          -0.000008371   -0.000002367   -0.000001230
     46        1           0.000008307    0.000006730   -0.000020781
     47        1           0.000002593   -0.000014073    0.000053522
     48        1           0.000011732   -0.000060800    0.000027212
     49        1           0.000033527   -0.000000986    0.000019914
     50        1           0.000026715    0.000111897    0.000093952
     51        1          -0.000020390    0.000002601    0.000005068
     52        1          -0.000008972    0.000003772   -0.000019913
     53        1           0.000024897   -0.000027003    0.000017654
     54        1           0.000026858   -0.000044098    0.000018090
     55        1          -0.000028727   -0.000026164   -0.000082311
     56        1           0.000131419   -0.000122307   -0.000241209
     57        1           0.000038881    0.000000050   -0.000051635
     58        1           0.000125728    0.000113709   -0.000066320
     59        8           0.002081794    0.000419497   -0.000351734
     60        1           0.000095892    0.000054575   -0.000010336
     61        1          -0.001638597    0.000110444    0.001147579
     62        6          -0.000030606    0.000286560   -0.000218924
     63        8           0.000736309   -0.000002256   -0.000209376
     64        7          -0.000143985   -0.000109561    0.000244854
     65        6          -0.000004815    0.000056306    0.000042716
     66        6           0.000141630   -0.000692003    0.000103703
     67        8          -0.000451723    0.000982512   -0.000523340
     68        7           0.000164175    0.000140951   -0.000031092
     69        1           0.000024683    0.000082340   -0.000029469
     70        1           0.000044789    0.000000915   -0.000020327
     71        1          -0.000049018   -0.000036119   -0.000017292
     72        1           0.000019054   -0.000038527   -0.000018270
     73        6          -0.000187688   -0.000096325    0.000211510
     74        1           0.000091063   -0.000006175   -0.000009858
     75        1          -0.000006281    0.000036533   -0.000033645
     76        1           0.000056564    0.000114394   -0.000016977
     77        6          -0.000036270   -0.000006325   -0.000011974
     78        1          -0.000014485   -0.000015600   -0.000008490
     79        1          -0.000007181   -0.000002930   -0.000011409
     80        1           0.000023783   -0.000012251   -0.000020444
     81       27          -0.000892957   -0.000652416   -0.000322505
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002081794 RMS     0.000286678

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001115283 RMS     0.000146274
 Search for a local minimum.
 Step number   9 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5    6    7    8
                                                      9
 DE= -1.26D-04 DEPred=-8.66D-05 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 1.10D-01 DXNew= 9.4828D-01 3.3146D-01
 Trust test= 1.46D+00 RLast= 1.10D-01 DXMaxT set to 5.64D-01
 ITU=  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00230   0.00281
     Eigenvalues ---    0.00319   0.00403   0.00444   0.00490   0.00528
     Eigenvalues ---    0.00554   0.00695   0.00723   0.00749   0.00828
     Eigenvalues ---    0.00973   0.01165   0.01218   0.01274   0.01286
     Eigenvalues ---    0.01370   0.01383   0.01404   0.01436   0.01467
     Eigenvalues ---    0.01539   0.01673   0.01792   0.01824   0.01830
     Eigenvalues ---    0.01844   0.01926   0.01931   0.01937   0.02076
     Eigenvalues ---    0.02113   0.02119   0.02189   0.02252   0.02269
     Eigenvalues ---    0.02277   0.02329   0.02485   0.02738   0.02833
     Eigenvalues ---    0.03003   0.03247   0.03485   0.03602   0.03917
     Eigenvalues ---    0.04032   0.04075   0.04175   0.04348   0.04779
     Eigenvalues ---    0.05231   0.05278   0.05325   0.05344   0.05379
     Eigenvalues ---    0.05383   0.05398   0.05435   0.05462   0.05483
     Eigenvalues ---    0.05509   0.05513   0.05536   0.05610   0.06135
     Eigenvalues ---    0.06520   0.06785   0.06826   0.06899   0.07063
     Eigenvalues ---    0.07421   0.07463   0.07506   0.07665   0.08277
     Eigenvalues ---    0.08338   0.09069   0.09185   0.09327   0.09496
     Eigenvalues ---    0.09550   0.09609   0.10083   0.10668   0.11049
     Eigenvalues ---    0.11687   0.11820   0.12309   0.12794   0.12863
     Eigenvalues ---    0.12981   0.13047   0.13539   0.14268   0.14726
     Eigenvalues ---    0.15447   0.15784   0.15963   0.15985   0.15986
     Eigenvalues ---    0.15989   0.15991   0.15993   0.15995   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16010   0.16017   0.16036   0.16100   0.16120
     Eigenvalues ---    0.17309   0.17837   0.18150   0.20535   0.21314
     Eigenvalues ---    0.21590   0.21872   0.22056   0.22396   0.22455
     Eigenvalues ---    0.22749   0.22814   0.23010   0.23092   0.23463
     Eigenvalues ---    0.23574   0.24390   0.24435   0.24655   0.24998
     Eigenvalues ---    0.25025   0.25203   0.26603   0.27424   0.27788
     Eigenvalues ---    0.27960   0.28088   0.28112   0.28200   0.29412
     Eigenvalues ---    0.29753   0.30576   0.31345   0.31468   0.31560
     Eigenvalues ---    0.31995   0.33593   0.33626   0.33641   0.33682
     Eigenvalues ---    0.33694   0.33750   0.33760   0.33772   0.33806
     Eigenvalues ---    0.33858   0.33970   0.33981   0.33987   0.34024
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34129   0.34165   0.34173   0.34175   0.34207
     Eigenvalues ---    0.34222   0.34234   0.34259   0.34283   0.34301
     Eigenvalues ---    0.34602   0.35037   0.35381   0.36017   0.36299
     Eigenvalues ---    0.36307   0.36325   0.36359   0.36374   0.39056
     Eigenvalues ---    0.39508   0.39806   0.42379   0.42558   0.42732
     Eigenvalues ---    0.45086   0.45160   0.45226   0.45491   0.45593
     Eigenvalues ---    0.45606   0.45698   0.45827   0.48666   0.48719
     Eigenvalues ---    0.48927   0.49104   0.49267   0.54829   0.54978
     Eigenvalues ---    0.55320   0.55653   0.55964   0.71381   0.71524
     Eigenvalues ---    0.747591000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-3.68818169D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.68118    0.03427   -0.52266   -0.17113   -0.02166
 Iteration  1 RMS(Cart)=  0.03383405 RMS(Int)=  0.00022246
 Iteration  2 RMS(Cart)=  0.00051162 RMS(Int)=  0.00004069
 New curvilinear step failed, DQL= 1.45D-06 SP=-4.23D-02.
 ITry= 1 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03244859 RMS(Int)=  0.00020498
 Iteration  2 RMS(Cart)=  0.00046769 RMS(Int)=  0.00003797
 New curvilinear step failed, DQL= 1.34D-06 SP=-4.24D-02.
 ITry= 2 IFail=1 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03107223 RMS(Int)=  0.00018838
 Iteration  2 RMS(Cart)=  0.00042597 RMS(Int)=  0.00003542
 New curvilinear step failed, DQL= 1.26D-06 SP=-4.17D-02.
 ITry= 3 IFail=1 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02970626 RMS(Int)=  0.00017265
 Iteration  2 RMS(Cart)=  0.00038645 RMS(Int)=  0.00003303
 New curvilinear step failed, DQL= 1.19D-06 SP=-4.02D-02.
 ITry= 4 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02835223 RMS(Int)=  0.00015780
 Iteration  2 RMS(Cart)=  0.00034911 RMS(Int)=  0.00003081
 New curvilinear step failed, DQL= 1.13D-06 SP=-3.73D-02.
 ITry= 5 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02701197 RMS(Int)=  0.00014381
 Iteration  2 RMS(Cart)=  0.00031399 RMS(Int)=  0.00002876
 New curvilinear step failed, DQL= 1.07D-06 SP=-3.39D-02.
 ITry= 6 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02568769 RMS(Int)=  0.00013070
 Iteration  2 RMS(Cart)=  0.00028119 RMS(Int)=  0.00002686
 New curvilinear step failed, DQL= 1.02D-06 SP=-3.30D-02.
 ITry= 7 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02438203 RMS(Int)=  0.00011845
 Iteration  2 RMS(Cart)=  0.00025050 RMS(Int)=  0.00002513
 New curvilinear step failed, DQL= 9.59D-07 SP=-3.18D-02.
 ITry= 8 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02309816 RMS(Int)=  0.00010707
 Iteration  2 RMS(Cart)=  0.00022202 RMS(Int)=  0.00002355
 New curvilinear step failed, DQL= 8.90D-07 SP=-2.96D-02.
 ITry= 9 IFail=1 DXMaxC= 9.37D-02 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02184001 RMS(Int)=  0.00009656
 Iteration  2 RMS(Cart)=  0.00019586 RMS(Int)=  0.00002211
 New curvilinear step failed, DQL= 8.12D-07 SP=-2.77D-02.
 ITry=10 IFail=1 DXMaxC= 8.58D-02 DCOld= 1.00D+10 DXMaxT= 5.64D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00677684 RMS(Int)=  0.00781160 XScale=  4.99884151
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00677638 RMS(Int)=  0.00585754 XScale=  2.49889945
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00677464 RMS(Int)=  0.00390351 XScale=  1.66567622
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00677064 RMS(Int)=  0.00195100 XScale=  1.24918598
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00676133 RMS(Int)=  0.00008855 XScale=  0.99951698
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00018506 RMS(Int)=  0.00004021 XScale=  0.99990408
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000089 RMS(Int)=  0.00004019 XScale=  0.99992257
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000416 RMS(Int)=  0.00000451 XScale=  5.15685433
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69439  -0.00003   0.00000   0.00000  -0.00001  -7.69440
    Y1        4.79990   0.00002   0.00000   0.00000   0.00000   4.79990
    Z1        6.72647  -0.00002   0.00000   0.00000   0.00003   6.72650
    X8       -9.88377   0.00004   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00013   0.00000   0.00000   0.00000   1.69833
    Z8        0.27725   0.00008   0.00000   0.00000  -0.00002   0.27723
   X14       -4.28474   0.00001   0.00000   0.00000  -0.00001  -4.28475
   Y14        8.00834   0.00001   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63736   0.00002   0.00000   0.00000  -0.00001  -5.63737
   X21        8.85522  -0.00004   0.00000   0.00000   0.00002   8.85524
   Y21        7.56513   0.00001   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00006   0.00000   0.00000   0.00000   2.81228
    R1        2.93069  -0.00006  -0.00062  -0.00036  -0.00099   2.92969
    R2        2.07146   0.00003   0.00002   0.00012   0.00014   2.07160
    R3        2.07079  -0.00002   0.00008  -0.00006   0.00003   2.07081
    R4        2.07669   0.00001   0.00014   0.00007   0.00020   2.07689
    R5        2.84322  -0.00005  -0.00011   0.00007  -0.00008   2.84314
    R6        2.06945   0.00009  -0.00004   0.00026   0.00022   2.06967
    R7        2.08004  -0.00002  -0.00002  -0.00011  -0.00013   2.07992
    R8        2.62212   0.00006  -0.00014   0.00011  -0.00006   2.62206
    R9        2.65148  -0.00001   0.00007   0.00009   0.00016   2.65164
   R10        2.65620  -0.00013  -0.00049  -0.00059  -0.00110   2.65510
   R11        2.03899   0.00004  -0.00018  -0.00003  -0.00021   2.03878
   R12        2.59798   0.00022   0.00044   0.00097   0.00140   2.59938
   R13        1.91135   0.00000  -0.00002  -0.00003  -0.00005   1.91130
   R14        2.53274  -0.00023  -0.00009  -0.00065  -0.00075   2.53200
   R15        2.03461   0.00006  -0.00001   0.00030   0.00029   2.03490
   R16        4.04480   0.00071   0.01946   0.02002   0.03944   4.08423
   R17        2.91775  -0.00005  -0.00003  -0.00053  -0.00054   2.91720
   R18        2.07273   0.00007  -0.00019   0.00013  -0.00006   2.07267
   R19        2.07740   0.00002  -0.00013   0.00006  -0.00008   2.07732
   R20        2.07565  -0.00001  -0.00011  -0.00010  -0.00022   2.07543
   R21        2.92922  -0.00012   0.00168  -0.00011   0.00158   2.93080
   R22        2.07699   0.00002   0.00009   0.00011   0.00020   2.07719
   R23        2.07352  -0.00005   0.00005  -0.00010  -0.00005   2.07347
   R24        2.88035  -0.00004  -0.00018  -0.00024  -0.00041   2.87993
   R25        2.07053   0.00000  -0.00027  -0.00011  -0.00038   2.07015
   R26        2.07593   0.00005  -0.00034   0.00008  -0.00026   2.07567
   R27        2.41034  -0.00038  -0.00061  -0.00089  -0.00151   2.40883
   R28        2.52844   0.00022   0.00102   0.00106   0.00206   2.53050
   R29        4.04122   0.00023   0.00386   0.01026   0.01411   4.05534
   R30        2.50517  -0.00066  -0.01548  -0.01343  -0.02890   2.47627
   R31        2.91736  -0.00002   0.00036   0.00015   0.00051   2.91787
   R32        2.07175  -0.00001  -0.00006  -0.00008  -0.00014   2.07160
   R33        2.07042   0.00001   0.00001   0.00005   0.00006   2.07049
   R34        2.07384   0.00000   0.00002  -0.00001   0.00001   2.07385
   R35        2.84752  -0.00001  -0.00025   0.00006  -0.00020   2.84731
   R36        2.07954   0.00002  -0.00010   0.00000  -0.00010   2.07945
   R37        2.08046  -0.00001  -0.00007  -0.00008  -0.00016   2.08031
   R38        2.62020   0.00014  -0.00007   0.00045   0.00036   2.62055
   R39        2.65637  -0.00014  -0.00016  -0.00040  -0.00055   2.65582
   R40        2.65469  -0.00002  -0.00063  -0.00012  -0.00076   2.65393
   R41        2.03403   0.00001  -0.00012  -0.00007  -0.00019   2.03384
   R42        2.59651   0.00001   0.00028  -0.00004   0.00025   2.59676
   R43        1.91269   0.00000   0.00000  -0.00002  -0.00001   1.91268
   R44        2.53139  -0.00012  -0.00039  -0.00035  -0.00074   2.53065
   R45        2.03541  -0.00006   0.00004  -0.00011  -0.00007   2.03534
   R46        3.86589  -0.00082  -0.00605  -0.01349  -0.01955   3.84634
   R47        2.91801  -0.00005   0.00074   0.00005   0.00079   2.91880
   R48        2.07269   0.00000  -0.00005  -0.00004  -0.00008   2.07260
   R49        2.07224   0.00000  -0.00008  -0.00005  -0.00012   2.07211
   R50        2.07059   0.00000   0.00001   0.00004   0.00005   2.07064
   R51        2.84429  -0.00008   0.00043  -0.00005   0.00036   2.84465
   R52        2.07836   0.00002  -0.00012   0.00002  -0.00009   2.07827
   R53        2.07862   0.00002  -0.00010   0.00001  -0.00009   2.07853
   R54        2.62040   0.00018   0.00055   0.00070   0.00121   2.62162
   R55        2.65157  -0.00018  -0.00047  -0.00065  -0.00112   2.65045
   R56        2.64511   0.00003  -0.00084   0.00006  -0.00080   2.64431
   R57        2.03327   0.00004   0.00022   0.00007   0.00029   2.03356
   R58        2.59750   0.00012   0.00055   0.00025   0.00081   2.59831
   R59        1.91262  -0.00002   0.00003  -0.00004  -0.00001   1.91261
   R60        2.52931  -0.00028  -0.00057  -0.00049  -0.00105   2.52826
   R61        2.03533  -0.00016   0.00000  -0.00041  -0.00041   2.03492
   R62        3.69607  -0.00081   0.00192  -0.00452  -0.00262   3.69345
   R63        1.85957   0.00007  -0.00069  -0.00013  -0.00081   1.85875
   R64        2.11602   0.00112   0.00868   0.00933   0.01803   2.13405
   R65        3.62698  -0.00105   0.00551  -0.00526   0.00024   3.62722
   R66        2.39300  -0.00016  -0.00021  -0.00046  -0.00061   2.39239
   R67        2.58572   0.00031   0.00037   0.00086   0.00130   2.58701
   R68        2.86962  -0.00002   0.00003  -0.00011  -0.00008   2.86954
   R69        4.47389   0.00047   0.00679   0.01396   0.02080   4.49469
   R70        2.76872  -0.00001   0.00112   0.00027   0.00141   2.77013
   R71        1.91381   0.00000  -0.00001   0.00000  -0.00002   1.91379
   R72        2.90031  -0.00005  -0.00073  -0.00054  -0.00132   2.89899
   R73        2.07396   0.00006  -0.00004   0.00026   0.00022   2.07419
   R74        2.06959  -0.00001  -0.00004  -0.00006  -0.00010   2.06948
   R75        2.41585   0.00006   0.00074   0.00057   0.00121   2.41706
   R76        2.54996  -0.00014   0.00029  -0.00036  -0.00007   2.54989
   R77        4.14967  -0.00072  -0.03265  -0.03041  -0.06312   4.08656
   R78        1.91769   0.00003   0.00001   0.00006   0.00007   1.91776
   R79        2.78551   0.00016  -0.00039   0.00019  -0.00020   2.78531
   R80        2.06929  -0.00001   0.00010   0.00000   0.00010   2.06939
   R81        2.06254   0.00001  -0.00021  -0.00005  -0.00026   2.06228
   R82        2.07100  -0.00001   0.00023   0.00005   0.00027   2.07127
   R83        2.07205   0.00000  -0.00003   0.00001  -0.00002   2.07203
   R84        2.06880  -0.00001  -0.00002  -0.00004  -0.00006   2.06874
   R85        2.06915   0.00002   0.00004   0.00007   0.00011   2.06926
    A1        1.92382  -0.00002  -0.00015   0.00001  -0.00014   1.92369
    A2        1.93604  -0.00002   0.00032  -0.00018   0.00014   1.93618
    A3        1.95388   0.00001   0.00060   0.00041   0.00101   1.95488
    A4        1.88778   0.00002  -0.00021  -0.00001  -0.00021   1.88756
    A5        1.87174   0.00002  -0.00082  -0.00009  -0.00091   1.87083
    A6        1.88811  -0.00001   0.00021  -0.00016   0.00005   1.88816
    A7        1.98860   0.00000   0.00026   0.00053   0.00071   1.98931
    A8        1.90790   0.00005  -0.00114  -0.00006  -0.00119   1.90670
    A9        1.90544  -0.00003   0.00125   0.00001   0.00129   1.90674
   A10        1.88168  -0.00002  -0.00078  -0.00033  -0.00108   1.88060
   A11        1.91877   0.00000   0.00027  -0.00012   0.00017   1.91894
   A12        1.85674   0.00000   0.00009  -0.00008   0.00000   1.85675
   A13        2.30865  -0.00014  -0.00088  -0.00112  -0.00201   2.30664
   A14        2.14334   0.00016   0.00068   0.00148   0.00215   2.14549
   A15        1.83115  -0.00002   0.00019  -0.00034  -0.00015   1.83100
   A16        1.91843  -0.00001   0.00047   0.00044   0.00090   1.91932
   A17        2.24099   0.00008  -0.00031   0.00042   0.00011   2.24110
   A18        2.12319  -0.00007  -0.00028  -0.00075  -0.00104   2.12215
   A19        1.89465  -0.00005  -0.00081  -0.00014  -0.00096   1.89369
   A20        2.19246  -0.00001   0.00015  -0.00023  -0.00007   2.19238
   A21        2.19591   0.00006   0.00064   0.00043   0.00107   2.19698
   A22        1.92467  -0.00004   0.00074  -0.00007   0.00065   1.92533
   A23        2.15748   0.00009  -0.00041   0.00055   0.00014   2.15761
   A24        2.20104  -0.00005  -0.00031  -0.00048  -0.00079   2.20024
   A25        1.85587   0.00012  -0.00058   0.00012  -0.00045   1.85542
   A26        2.24632  -0.00028   0.00177  -0.00087   0.00086   2.24718
   A27        2.18080   0.00016  -0.00117   0.00071  -0.00045   2.18035
   A28        1.93769   0.00001   0.00054   0.00019   0.00073   1.93842
   A29        1.93485   0.00002   0.00000   0.00021   0.00021   1.93506
   A30        1.93193   0.00004  -0.00100  -0.00035  -0.00135   1.93058
   A31        1.88900  -0.00001  -0.00008   0.00018   0.00010   1.88910
   A32        1.88571  -0.00003   0.00033  -0.00009   0.00023   1.88594
   A33        1.88278  -0.00003   0.00023  -0.00014   0.00009   1.88286
   A34        1.97194  -0.00018   0.00309  -0.00023   0.00286   1.97480
   A35        1.91390   0.00004  -0.00055  -0.00008  -0.00063   1.91328
   A36        1.91108   0.00008  -0.00008   0.00055   0.00048   1.91156
   A37        1.89873   0.00009  -0.00103  -0.00002  -0.00105   1.89767
   A38        1.89200   0.00000  -0.00119  -0.00067  -0.00187   1.89013
   A39        1.87351  -0.00002  -0.00041   0.00048   0.00007   1.87357
   A40        1.93328   0.00027  -0.00075   0.00168   0.00094   1.93422
   A41        1.93884  -0.00004   0.00020  -0.00004   0.00014   1.93897
   A42        1.90264   0.00004  -0.00288  -0.00027  -0.00315   1.89949
   A43        1.90510  -0.00011   0.00192  -0.00005   0.00187   1.90697
   A44        1.89231  -0.00016   0.00017  -0.00094  -0.00079   1.89152
   A45        1.89060  -0.00001   0.00139  -0.00044   0.00095   1.89155
   A46        2.10673   0.00021  -0.00006   0.00136   0.00133   2.10806
   A47        2.04121  -0.00021   0.00095  -0.00087   0.00007   2.04128
   A48        2.13458  -0.00001  -0.00064  -0.00074  -0.00145   2.13313
   A49        1.81809   0.00016  -0.00144  -0.00128  -0.00282   1.81527
   A50        1.84454   0.00005  -0.00010   0.00139   0.00129   1.84583
   A51        1.93763   0.00001  -0.00003   0.00008   0.00006   1.93769
   A52        1.92200  -0.00005   0.00025  -0.00020   0.00005   1.92205
   A53        1.94225   0.00002  -0.00016   0.00004  -0.00013   1.94212
   A54        1.88796   0.00001   0.00010   0.00023   0.00033   1.88829
   A55        1.89108  -0.00001   0.00022   0.00006   0.00028   1.89136
   A56        1.88107   0.00001  -0.00038  -0.00021  -0.00059   1.88049
   A57        1.97968   0.00014  -0.00231   0.00033  -0.00201   1.97766
   A58        1.89951  -0.00005   0.00049   0.00002   0.00053   1.90003
   A59        1.90780  -0.00003   0.00011  -0.00035  -0.00023   1.90757
   A60        1.90141  -0.00003   0.00082   0.00033   0.00116   1.90257
   A61        1.91441  -0.00007   0.00112  -0.00023   0.00090   1.91531
   A62        1.85696   0.00003  -0.00010  -0.00013  -0.00023   1.85673
   A63        2.32162   0.00011  -0.00323  -0.00063  -0.00389   2.31772
   A64        2.13445  -0.00013   0.00333   0.00054   0.00389   2.13834
   A65        1.82677   0.00003  -0.00011   0.00023   0.00011   1.82688
   A66        1.91622  -0.00012   0.00017  -0.00073  -0.00057   1.91566
   A67        2.24793   0.00012  -0.00001   0.00072   0.00071   2.24863
   A68        2.11843  -0.00001  -0.00003  -0.00011  -0.00015   2.11828
   A69        1.90242   0.00002  -0.00007   0.00016   0.00008   1.90250
   A70        2.18846   0.00002   0.00015   0.00018   0.00033   2.18880
   A71        2.19160  -0.00004  -0.00001  -0.00039  -0.00039   2.19121
   A72        1.91413  -0.00003  -0.00010  -0.00040  -0.00051   1.91362
   A73        2.18875   0.00003   0.00006   0.00026   0.00032   2.18907
   A74        2.17893   0.00000   0.00001   0.00026   0.00027   2.17920
   A75        1.86520   0.00010   0.00014   0.00072   0.00086   1.86606
   A76        2.19836  -0.00021  -0.00340  -0.00214  -0.00557   2.19280
   A77        2.19415   0.00011   0.00290   0.00162   0.00453   2.19868
   A78        1.94217   0.00002   0.00003   0.00014   0.00016   1.94234
   A79        1.94021   0.00002  -0.00047  -0.00004  -0.00050   1.93971
   A80        1.92581  -0.00006  -0.00024  -0.00051  -0.00075   1.92506
   A81        1.89055  -0.00002   0.00059   0.00000   0.00059   1.89114
   A82        1.87639   0.00002  -0.00017   0.00012  -0.00005   1.87634
   A83        1.88653   0.00002   0.00029   0.00031   0.00060   1.88713
   A84        1.95933   0.00018  -0.00029   0.00128   0.00094   1.96026
   A85        1.90678  -0.00005  -0.00044  -0.00007  -0.00050   1.90628
   A86        1.90694  -0.00002  -0.00014  -0.00037  -0.00049   1.90644
   A87        1.91123  -0.00006   0.00035  -0.00017   0.00020   1.91143
   A88        1.92073  -0.00010   0.00064  -0.00070  -0.00004   1.92069
   A89        1.85592   0.00004  -0.00012  -0.00004  -0.00017   1.85575
   A90        2.30032   0.00042  -0.00217   0.00121  -0.00101   2.29931
   A91        2.15378  -0.00037   0.00241  -0.00102   0.00143   2.15521
   A92        1.82902  -0.00005  -0.00027  -0.00012  -0.00039   1.82863
   A93        1.91313  -0.00006   0.00055  -0.00012   0.00043   1.91356
   A94        2.25188   0.00008  -0.00057   0.00009  -0.00049   2.25139
   A95        2.11809  -0.00002   0.00003   0.00003   0.00005   2.11814
   A96        1.90146   0.00005  -0.00036   0.00010  -0.00028   1.90117
   A97        2.19188  -0.00005  -0.00004  -0.00021  -0.00026   2.19162
   A98        2.18959  -0.00001   0.00035   0.00005   0.00038   2.18998
   A99        1.91056  -0.00001   0.00054   0.00013   0.00066   1.91122
   A100       2.19398  -0.00004  -0.00052  -0.00067  -0.00120   2.19278
   A101       2.17835   0.00005  -0.00013   0.00050   0.00036   2.17871
   A102       1.87058   0.00007  -0.00042  -0.00003  -0.00045   1.87013
   A103       2.25159  -0.00026  -0.00030  -0.00039  -0.00078   2.25082
   A104       2.15916   0.00019   0.00103   0.00019   0.00126   2.16043
   A105       1.77774  -0.00004  -0.00108  -0.00173  -0.00278   1.77497
   A106       2.08606   0.00007   0.00156   0.00116   0.00272   2.08878
   A107       2.20825  -0.00012   0.00207  -0.00016   0.00184   2.21009
   A108       2.08271  -0.00004  -0.00175  -0.00178  -0.00359   2.07912
   A109       2.12743   0.00009  -0.00066  -0.00064  -0.00136   2.12608
   A110       2.11819  -0.00003   0.00032   0.00048   0.00083   2.11902
   A111       2.03740  -0.00006   0.00035   0.00017   0.00055   2.03794
   A112       2.28490  -0.00024  -0.00086  -0.00160  -0.00258   2.28232
   A113       2.13806   0.00026  -0.00029   0.00022  -0.00021   2.13785
   A114       2.07421  -0.00007   0.00002   0.00023   0.00025   2.07446
   A115       2.07028  -0.00018   0.00006  -0.00067  -0.00061   2.06967
   A116       1.97919   0.00004   0.00174   0.00096   0.00256   1.98174
   A117       1.90325   0.00001   0.00085   0.00021   0.00106   1.90430
   A118       1.90251  -0.00010  -0.00028  -0.00091  -0.00111   1.90140
   A119       1.82756  -0.00004  -0.00142  -0.00010  -0.00153   1.82603
   A120       1.94432   0.00006  -0.00066  -0.00028  -0.00085   1.94347
   A121       1.90449   0.00003  -0.00028   0.00016  -0.00014   1.90435
   A122       2.10729  -0.00025   0.00111   0.00031   0.00100   2.10828
   A123       2.03064   0.00040   0.00011   0.00141   0.00171   2.03235
   A124       2.14401  -0.00015  -0.00103  -0.00184  -0.00268   2.14133
   A125       2.08601   0.00059   0.00780   0.00853   0.01604   2.10205
   A126       2.06118   0.00002  -0.00064  -0.00022  -0.00087   2.06031
   A127       2.16410  -0.00008   0.00014  -0.00020  -0.00008   2.16402
   A128       2.03870   0.00007  -0.00032   0.00034   0.00001   2.03870
   A129       1.91807  -0.00005   0.00113   0.00039   0.00152   1.91960
   A130       1.89618  -0.00004   0.00018  -0.00049  -0.00032   1.89586
   A131       1.90269   0.00001  -0.00049  -0.00030  -0.00079   1.90190
   A132       1.91241   0.00003   0.00020   0.00019   0.00038   1.91279
   A133       1.92715   0.00010   0.00001   0.00132   0.00133   1.92848
   A134       1.90699  -0.00005  -0.00103  -0.00115  -0.00218   1.90481
   A135       1.90451  -0.00003  -0.00011  -0.00046  -0.00057   1.90393
   A136       1.90623   0.00000   0.00028   0.00027   0.00055   1.90678
   A137       1.97610   0.00004   0.00001   0.00030   0.00031   1.97641
   A138       1.87610   0.00001  -0.00024  -0.00001  -0.00025   1.87585
   A139       1.89323  -0.00002  -0.00004  -0.00025  -0.00029   1.89294
   A140       1.90507   0.00000   0.00009   0.00013   0.00022   1.90529
   A141       1.70627  -0.00008   0.00013  -0.00096  -0.00087   1.70540
   A142       1.55645  -0.00014   0.00152  -0.00033   0.00121   1.55765
   A143       1.64415   0.00021  -0.00446  -0.00039  -0.00492   1.63924
   A144       1.60869   0.00001  -0.00809  -0.00484  -0.01287   1.59583
   A145       1.68166  -0.00006  -0.00194  -0.00189  -0.00385   1.67781
   A146       1.54197  -0.00002   0.00014   0.00075   0.00090   1.54287
   A147       1.50792  -0.00002   0.00080  -0.00027   0.00057   1.50850
   A148       1.47359  -0.00011  -0.00200  -0.00300  -0.00494   1.46864
   A149       1.57205  -0.00004   0.00402   0.00118   0.00521   1.57725
   A150       1.60322   0.00005   0.00499   0.00392   0.00890   1.61213
   A151       1.47683   0.00011  -0.00125   0.00042  -0.00089   1.47594
   A152       1.47323   0.00010   0.00746   0.00640   0.01379   1.48701
   A153       3.18101   0.00047  -0.01091   0.00323  -0.00766   3.17335
   A154       3.21419  -0.00009   0.00094  -0.00123  -0.00030   3.21390
   A155       3.31496  -0.00007  -0.00796  -0.00580  -0.01374   3.30122
   A156       3.20060   0.00007  -0.00294  -0.00072  -0.00371   3.19689
   A157       3.38087  -0.00001  -0.00143  -0.00555  -0.00706   3.37381
   A158       3.03714  -0.00026  -0.00048  -0.00362  -0.00403   3.03312
   A159       3.03095   0.00012  -0.00247   0.00071  -0.00170   3.02924
   A160       3.23238  -0.00008  -0.00219  -0.00131  -0.00353   3.22885
    D1        3.11012   0.00000  -0.00228  -0.00036  -0.00265   3.10747
    D2        1.00385  -0.00001  -0.00063  -0.00025  -0.00088   1.00298
    D3       -1.02066  -0.00001  -0.00080  -0.00014  -0.00094  -1.02160
    D4        1.01971   0.00000  -0.00213  -0.00025  -0.00238   1.01733
    D5       -1.08656   0.00000  -0.00048  -0.00014  -0.00061  -1.08717
    D6       -3.11108  -0.00001  -0.00064  -0.00002  -0.00067  -3.11174
    D7       -1.09124   0.00002  -0.00303  -0.00020  -0.00323  -1.09447
    D8        3.08568   0.00001  -0.00138  -0.00009  -0.00146   3.08422
    D9        1.06117   0.00000  -0.00154   0.00003  -0.00152   1.05965
   D10       -2.20143   0.00003  -0.01177   0.00347  -0.00827  -2.20970
   D11        0.95140  -0.00001  -0.00796   0.00104  -0.00691   0.94449
   D12       -0.08057   0.00007  -0.01361   0.00350  -0.01010  -0.09067
   D13        3.07227   0.00003  -0.00980   0.00107  -0.00875   3.06352
   D14        1.93661   0.00006  -0.01380   0.00317  -0.01061   1.92600
   D15       -1.19374   0.00002  -0.00999   0.00073  -0.00925  -1.20299
   D16       -3.13093   0.00000   0.00262   0.00168   0.00426  -3.12668
   D17        0.04716  -0.00006   0.00699  -0.00173   0.00526   0.05242
   D18        0.00088   0.00004  -0.00069   0.00381   0.00309   0.00397
   D19       -3.10421  -0.00002   0.00368   0.00040   0.00409  -3.10012
   D20        3.13402  -0.00001  -0.00066  -0.00291  -0.00356   3.13047
   D21       -0.02639   0.00002  -0.00159   0.00034  -0.00124  -0.02762
   D22        0.00104  -0.00004   0.00226  -0.00477  -0.00250  -0.00146
   D23        3.12381  -0.00001   0.00133  -0.00152  -0.00018   3.12363
   D24       -0.00250  -0.00002  -0.00115  -0.00142  -0.00254  -0.00504
   D25        3.11836  -0.00005  -0.00052  -0.00390  -0.00437   3.11399
   D26        3.10549   0.00003  -0.00518   0.00174  -0.00344   3.10205
   D27       -0.05683   0.00001  -0.00455  -0.00073  -0.00527  -0.06210
   D28       -0.00269   0.00003  -0.00312   0.00413   0.00102  -0.00168
   D29        3.13852   0.00004   0.00076   0.00398   0.00472  -3.13994
   D30       -3.12542   0.00000  -0.00219   0.00088  -0.00130  -3.12672
   D31        0.01579   0.00002   0.00169   0.00073   0.00241   0.01821
   D32        0.00315   0.00000   0.00260  -0.00168   0.00091   0.00406
   D33       -3.11870   0.00003   0.00196   0.00070   0.00263  -3.11607
   D34       -3.13805  -0.00002  -0.00139  -0.00152  -0.00291  -3.14096
   D35        0.02328   0.00002  -0.00203   0.00086  -0.00119   0.02209
   D36        1.99297   0.00004   0.00097  -0.00164  -0.00067   1.99230
   D37       -2.60948  -0.00005  -0.00078  -0.00359  -0.00438  -2.61387
   D38        0.44133   0.00003   0.00141  -0.00228  -0.00086   0.44047
   D39       -1.03798  -0.00009   0.00345  -0.00235   0.00104  -1.03694
   D40       -1.17290   0.00000   0.00172  -0.00455  -0.00280  -1.17570
   D41        0.50783  -0.00008  -0.00003  -0.00650  -0.00652   0.50131
   D42       -2.72454   0.00000   0.00216  -0.00519  -0.00299  -2.72754
   D43        2.07934  -0.00012   0.00420  -0.00526  -0.00110   2.07824
   D44        1.07128  -0.00003  -0.00058  -0.00238  -0.00296   1.06832
   D45       -3.09071  -0.00001  -0.00019  -0.00262  -0.00282  -3.09353
   D46       -1.03933   0.00004  -0.00105  -0.00177  -0.00282  -1.04215
   D47       -1.02902  -0.00004  -0.00083  -0.00288  -0.00371  -1.03274
   D48        1.09218  -0.00002  -0.00045  -0.00312  -0.00357   1.08860
   D49       -3.13962   0.00003  -0.00131  -0.00226  -0.00358   3.13998
   D50       -3.11770  -0.00004  -0.00047  -0.00261  -0.00308  -3.12078
   D51       -0.99650  -0.00002  -0.00009  -0.00285  -0.00294  -0.99943
   D52        1.05489   0.00003  -0.00095  -0.00199  -0.00294   1.05194
   D53       -1.04682   0.00000  -0.00091  -0.00598  -0.00690  -1.05371
   D54        1.07357   0.00002   0.00115  -0.00493  -0.00378   1.06979
   D55       -3.12758   0.00001   0.00115  -0.00567  -0.00453  -3.13211
   D56        3.10663   0.00001  -0.00154  -0.00571  -0.00725   3.09938
   D57       -1.05617   0.00003   0.00052  -0.00466  -0.00413  -1.06031
   D58        1.02586   0.00001   0.00053  -0.00540  -0.00488   1.02099
   D59        1.07459  -0.00002   0.00016  -0.00590  -0.00574   1.06884
   D60       -3.08821   0.00000   0.00222  -0.00485  -0.00263  -3.09084
   D61       -1.00618  -0.00001   0.00222  -0.00559  -0.00337  -1.00955
   D62       -0.95558   0.00015  -0.00226   0.01720   0.01493  -0.94066
   D63        2.14784  -0.00003   0.00339   0.01006   0.01342   2.16126
   D64       -3.09571   0.00010  -0.00331   0.01619   0.01287  -3.08284
   D65        0.00771  -0.00008   0.00234   0.00905   0.01137   0.01909
   D66        1.13139   0.00026  -0.00614   0.01728   0.01114   1.14253
   D67       -2.04837   0.00008  -0.00049   0.01014   0.00964  -2.03873
   D68        2.99340  -0.00012  -0.00573  -0.00707  -0.01283   2.98057
   D69       -0.10794   0.00007  -0.01173   0.00046  -0.01128  -0.11922
   D70       -3.01031   0.00037  -0.00198   0.01039   0.00841  -3.00190
   D71        0.09245   0.00020   0.00379   0.00318   0.00695   0.09941
   D72        0.06381  -0.00015   0.01585  -0.00159   0.01428   0.07809
   D73       -0.04343  -0.00008   0.00375  -0.00122   0.00255  -0.04087
   D74        2.34490   0.00002   0.00622   0.00229   0.00845   2.35335
   D75       -1.03500  -0.00002   0.00038   0.00004   0.00042  -1.03458
   D76        1.08451   0.00000   0.00024   0.00071   0.00095   1.08546
   D77        3.10593   0.00000   0.00046   0.00037   0.00083   3.10677
   D78       -3.12548  -0.00001   0.00011  -0.00016  -0.00005  -3.12553
   D79       -1.00596   0.00001  -0.00003   0.00050   0.00047  -1.00549
   D80        1.01546   0.00000   0.00019   0.00017   0.00036   1.01581
   D81        1.07287  -0.00001   0.00053   0.00020   0.00073   1.07361
   D82       -3.09079   0.00001   0.00039   0.00086   0.00125  -3.08954
   D83       -1.06938   0.00001   0.00061   0.00053   0.00114  -1.06823
   D84       -0.13492  -0.00006  -0.01235  -0.01444  -0.02679  -0.16171
   D85        2.97336   0.00000  -0.01300  -0.00827  -0.02126   2.95210
   D86       -2.25336  -0.00007  -0.01203  -0.01493  -0.02695  -2.28032
   D87        0.85491  -0.00001  -0.01267  -0.00876  -0.02142   0.83349
   D88        2.00368  -0.00005  -0.01300  -0.01483  -0.02783   1.97584
   D89       -1.17123   0.00001  -0.01364  -0.00866  -0.02230  -1.19353
   D90        3.10835  -0.00006   0.00283  -0.00075   0.00208   3.11043
   D91        0.00433   0.00004  -0.00078   0.00317   0.00239   0.00672
   D92       -0.00413  -0.00011   0.00333  -0.00615  -0.00281  -0.00695
   D93       -3.10816  -0.00002  -0.00027  -0.00223  -0.00250  -3.11066
   D94       -3.10915   0.00004  -0.00227   0.00057  -0.00172  -3.11087
   D95       -0.00605   0.00001  -0.00037  -0.00069  -0.00107  -0.00712
   D96        0.00727   0.00009  -0.00283   0.00522   0.00238   0.00965
   D97        3.11037   0.00006  -0.00093   0.00396   0.00303   3.11340
   D98       -0.00052   0.00008  -0.00265   0.00490   0.00224   0.00172
   D99       -2.91159   0.00006  -0.00153   0.00373   0.00218  -2.90941
   D100       3.10677   0.00000   0.00064   0.00133   0.00198   3.10875
   D101       0.19571  -0.00002   0.00176   0.00017   0.00192   0.19763
   D102      -0.00798  -0.00004   0.00130  -0.00239  -0.00109  -0.00906
   D103       3.07943   0.00001   0.00062  -0.00015   0.00047   3.07990
   D104      -3.11099  -0.00001  -0.00061  -0.00114  -0.00176  -3.11275
   D105      -0.02359   0.00004  -0.00129   0.00109  -0.00020  -0.02378
   D106       0.00520  -0.00002   0.00080  -0.00148  -0.00068   0.00451
   D107       2.91698  -0.00005  -0.00137  -0.00096  -0.00233   2.91464
   D108      -3.08258  -0.00008   0.00146  -0.00370  -0.00223  -3.08482
   D109      -0.17080  -0.00010  -0.00071  -0.00318  -0.00388  -0.17469
   D110      -0.52632  -0.00015  -0.00125   0.00290   0.00170  -0.52461
   D111      -2.09772   0.00000  -0.00254   0.00360   0.00109  -2.09662
   D112       1.11461   0.00006  -0.00573   0.00263  -0.00312   1.11149
   D113       2.71973   0.00011  -0.00076   0.00652   0.00573   2.72545
   D114       2.88795  -0.00017   0.00065   0.00178   0.00247   2.89042
   D115       1.31655  -0.00001  -0.00065   0.00248   0.00186   1.31842
   D116      -1.75431   0.00004  -0.00384   0.00151  -0.00235  -1.75666
   D117      -0.14919   0.00009   0.00113   0.00540   0.00650  -0.14269
   D118      -1.05403   0.00001  -0.00233  -0.00015  -0.00248  -1.05651
   D119       3.10551   0.00000  -0.00227  -0.00073  -0.00300   3.10251
   D120       1.08177  -0.00001  -0.00180  -0.00044  -0.00225   1.07953
   D121       1.05489   0.00001  -0.00187  -0.00008  -0.00196   1.05292
   D122      -1.06875   0.00000  -0.00182  -0.00067  -0.00248  -1.07124
   D123      -3.09249  -0.00001  -0.00135  -0.00038  -0.00173  -3.09422
   D124      -3.13545   0.00001  -0.00197  -0.00005  -0.00203  -3.13748
   D125       1.02409   0.00000  -0.00192  -0.00064  -0.00255   1.02154
   D126      -0.99965  -0.00001  -0.00145  -0.00035  -0.00180  -1.00144
   D127       0.41264   0.00011   0.01261   0.01935   0.03197   0.44460
   D128      -2.71542  -0.00001   0.01693   0.01100   0.02794  -2.68748
   D129       2.53373   0.00013   0.01210   0.01999   0.03209   2.56582
   D130      -0.59432   0.00002   0.01642   0.01165   0.02807  -0.56625
   D131      -1.71533   0.00009   0.01253   0.01944   0.03198  -1.68335
   D132       1.43980  -0.00003   0.01685   0.01110   0.02796   1.46776
   D133      -3.12411   0.00012   0.00065  -0.00019   0.00048  -3.12363
   D134       0.00355   0.00004   0.00040  -0.00034   0.00006   0.00361
   D135       0.00579   0.00022  -0.00306   0.00701   0.00397   0.00976
   D136       3.13345   0.00014  -0.00331   0.00686   0.00355   3.13700
   D137       3.12504  -0.00007  -0.00066   0.00024  -0.00044   3.12460
   D138       0.00669   0.00000   0.00244   0.00352   0.00594   0.01263
   D139      -0.00611  -0.00016   0.00268  -0.00621  -0.00354  -0.00965
   D140      -3.12446  -0.00010   0.00577  -0.00293   0.00284  -3.12162
   D141      -0.00339  -0.00019   0.00236  -0.00532  -0.00297  -0.00636
   D142       3.07387  -0.00027   0.00701  -0.00923  -0.00225   3.07161
   D143      -3.13231  -0.00012   0.00259  -0.00518  -0.00258  -3.13489
   D144      -0.05505  -0.00020   0.00724  -0.00910  -0.00187  -0.05692
   D145       0.00427   0.00005  -0.00132   0.00316   0.00184   0.00611
   D146      -3.11211   0.00008   0.00396   0.00484   0.00880  -3.10331
   D147       3.12266  -0.00002  -0.00441  -0.00011  -0.00454   3.11812
   D148       0.00628   0.00001   0.00087   0.00156   0.00242   0.00870
   D149      -0.00057   0.00008  -0.00061   0.00127   0.00066   0.00010
   D150      -3.08207   0.00018  -0.00489   0.00495   0.00008  -3.08199
   D151       3.11609   0.00006  -0.00584  -0.00041  -0.00626   3.10983
   D152       0.03458   0.00015  -0.01012   0.00327  -0.00684   0.02775
   D153      -1.53554   0.00009  -0.00178  -0.00596  -0.00769  -1.54323
   D154       0.16997  -0.00001  -0.00147  -0.00696  -0.00844   0.16153
   D155       1.66633  -0.00003  -0.00070  -0.00739  -0.00802   1.65831
   D156       3.13897   0.00007   0.00639  -0.00110   0.00525  -3.13897
   D157       1.53215  -0.00001   0.00350  -0.01047  -0.00694   1.52521
   D158      -3.04552  -0.00011   0.00380  -0.01147  -0.00769  -3.05321
   D159      -1.54917  -0.00013   0.00458  -0.01190  -0.00727  -1.55644
   D160      -0.07653  -0.00002   0.01166  -0.00561   0.00600  -0.07053
   D161       0.00800  -0.00014  -0.00480  -0.00213  -0.00688   0.00112
   D162      -2.52031   0.00002  -0.00861  -0.00100  -0.00952  -2.52983
   D163       1.68003  -0.00010  -0.00962  -0.00754  -0.01720   1.66283
   D164      -0.02452  -0.00002  -0.00984  -0.00664  -0.01648  -0.04101
   D165      -1.53145   0.00000  -0.01050  -0.00628  -0.01682  -1.54827
   D166      -3.00112  -0.00010  -0.01746  -0.01235  -0.02976  -3.03088
   D167      -0.68487   0.00005  -0.01320  -0.00573  -0.01898  -0.70385
   D168      -2.38943   0.00013  -0.01343  -0.00482  -0.01826  -2.40768
   D169       2.38683   0.00015  -0.01408  -0.00446  -0.01859   2.36824
   D170       0.91716   0.00005  -0.02104  -0.01053  -0.03154   0.88563
   D171       0.85315  -0.00027  -0.01449  -0.01589  -0.03036   0.82279
   D172      -2.30871  -0.00022  -0.01395  -0.01506  -0.02898  -2.33769
   D173       0.08510   0.00007   0.00839   0.00545   0.01387   0.09897
   D174      -3.09540   0.00006   0.00066  -0.00138  -0.00067  -3.09608
   D175      -3.03712   0.00003   0.00787   0.00466   0.01255  -3.02458
   D176       0.06556   0.00001   0.00014  -0.00217  -0.00200   0.06356
   D177      -1.15509  -0.00003  -0.00119  -0.00176  -0.00296  -1.15805
   D178       0.89118  -0.00003  -0.00139  -0.00188  -0.00327   0.88791
   D179       3.01782  -0.00001  -0.00107  -0.00131  -0.00239   3.01543
   D180       1.96725   0.00001  -0.00069  -0.00099  -0.00167   1.96557
   D181      -2.26967   0.00001  -0.00089  -0.00110  -0.00198  -2.27165
   D182      -0.14304   0.00003  -0.00056  -0.00054  -0.00110  -0.14413
   D183       3.10356  -0.00007   0.00713   0.00867   0.01579   3.11935
   D184       1.41497  -0.00002   0.00901   0.01032   0.01936   1.43433
   D185      -1.63977  -0.00010   0.00697   0.00916   0.01615  -1.62362
   D186      -0.16664   0.00002   0.00547   0.00946   0.01505  -0.15159
   D187      -1.45997   0.00004  -0.00626  -0.00725  -0.01341  -1.47338
   D188       0.56880   0.00002  -0.00644  -0.00666  -0.01309   0.55572
   D189       2.64643   0.00001  -0.00644  -0.00688  -0.01329   2.63315
   D190       1.72045   0.00005   0.00145  -0.00046   0.00107   1.72152
   D191      -2.53396   0.00004   0.00128   0.00013   0.00140  -2.53256
   D192      -0.45633   0.00002   0.00127  -0.00009   0.00120  -0.45513
   D193       0.77373   0.00012   0.01581   0.02181   0.03754   0.81127
   D194      -2.42014   0.00006   0.01874   0.01927   0.03792  -2.38221
   D195      -1.29917   0.00010   0.01475   0.02110   0.03586  -1.26331
   D196       1.79015   0.00005   0.01767   0.01856   0.03624   1.82639
   D197       2.92775   0.00006   0.01624   0.02111   0.03734   2.96509
   D198      -0.26611   0.00000   0.01917   0.01857   0.03771  -0.22840
   D199       0.93353  -0.00017  -0.01691  -0.02051  -0.03753   0.89601
   D200      -2.15230  -0.00013  -0.02006  -0.01790  -0.03807  -2.19038
   D201      -0.00382   0.00002  -0.00099   0.00065  -0.00033  -0.00414
   D202      -2.92900  -0.00001   0.00383   0.00102   0.00486  -2.92415
   D203       3.08430  -0.00004   0.00206  -0.00187   0.00018   3.08448
   D204       0.15911  -0.00007   0.00688  -0.00150   0.00537   0.16448
   D205       2.09638   0.00021   0.00971   0.01112   0.02092   2.11730
   D206      -2.63032   0.00007   0.01144   0.01083   0.02225  -2.60807
   D207       0.45543   0.00000   0.01351   0.01105   0.02469   0.48012
   D208      -1.15732  -0.00003   0.00906   0.00777   0.01698  -1.14034
   D209      -2.39964   0.00005   0.01010   0.00708   0.01718  -2.38246
   D210      -0.30742   0.00003   0.01112   0.00724   0.01837  -0.28905
   D211       1.76921  -0.00005   0.00969   0.00540   0.01510   1.78431
   D212       0.95581   0.00002   0.01489   0.00751   0.02241   0.97821
   D213       3.04803   0.00000   0.01591   0.00767   0.02359   3.07162
   D214      -1.15853  -0.00008   0.01449   0.00583   0.02032  -1.13820
         Item               Value     Threshold  Converged?
 Maximum Force            0.001116     0.000450     NO 
 RMS     Force            0.000148     0.000300     YES
 Maximum Displacement     0.156964     0.001800     NO 
 RMS     Displacement     0.033843     0.001200     NO 
 Predicted change in Energy=-1.331771D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.041489   -2.634313   -3.514156
      2          6           0       -3.343645   -1.251502   -3.580190
      3          6           0       -2.092527   -1.157716   -2.749825
      4          6           0       -1.690007   -0.261435   -1.770076
      5          7           0       -1.026117   -2.061403   -2.872524
      6          6           0       -0.038072   -1.693098   -1.989232
      7          7           0       -0.408099   -0.601410   -1.306177
      8          6           0       -5.209569   -0.811198   -0.198261
      9          6           0       -5.793117    0.134533    0.873246
     10          6           0       -5.141686    1.541971    0.864129
     11          6           0       -3.645099    1.448015    1.136088
     12          8           0       -3.206394    0.842557    2.168471
     13          8           0       -2.827142    1.985734    0.222330
     14          6           0       -2.226559   -3.951861    3.112675
     15          6           0       -0.838324   -3.688876    3.735402
     16          6           0       -0.041934   -2.644248    2.997325
     17          6           0       -0.233657   -1.993876    1.787657
     18          7           0        1.143475   -2.093466    3.513658
     19          6           0        1.615506   -1.146050    2.637378
     20          7           0        0.800348   -1.066974    1.577843
     21          6           0        4.724950   -3.926968   -1.367681
     22          6           0        5.181907   -2.520936   -1.814833
     23          6           0        4.143638   -1.467112   -1.536523
     24          6           0        3.121718   -1.401801   -0.600566
     25          7           0        4.037918   -0.273459   -2.265349
     26          6           0        2.979912    0.455721   -1.776010
     27          7           0        2.408595   -0.209165   -0.765322
     28          1           0       -4.960889   -2.623609   -4.111097
     29          1           0       -4.307450   -2.889800   -2.482250
     30          1           0       -3.404668   -3.436442   -3.912836
     31          1           0       -4.036783   -0.480136   -3.227952
     32          1           0       -3.116839   -1.009285   -4.629624
     33          1           0       -2.239610    0.568805   -1.354608
     34          1           0       -0.997732   -2.857880   -3.495246
     35          1           0        0.893917   -2.221874   -1.882737
     36          1           0       -4.137720   -0.977553   -0.035612
     37          1           0       -5.343679   -0.391948   -1.205557
     38          1           0       -5.713704   -1.786491   -0.169084
     39          1           0       -6.875548    0.245608    0.717527
     40          1           0       -5.649135   -0.305242    1.868128
     41          1           0       -5.303728    2.045228   -0.095322
     42          1           0       -5.600003    2.149946    1.655830
     43          1           0       -2.829515   -3.036495    3.095211
     44          1           0       -2.765530   -4.705361    3.697658
     45          1           0       -2.137502   -4.326933    2.085176
     46          1           0       -0.971803   -3.366692    4.779074
     47          1           0       -0.271345   -4.631795    3.771622
     48          1           0       -1.041009   -2.101332    1.084113
     49          1           0        1.561500   -2.331563    4.404166
     50          1           0        2.478991   -0.522547    2.797649
     51          1           0        4.528094   -3.957409   -0.289147
     52          1           0        3.812680   -4.232203   -1.893930
     53          1           0        5.505181   -4.666045   -1.581319
     54          1           0        5.407925   -2.538879   -2.890979
     55          1           0        6.123040   -2.266812   -1.305423
     56          1           0        2.848191   -2.118135    0.154461
     57          1           0        4.626753   -0.004575   -3.043382
     58          1           0        2.637739    1.401113   -2.161657
     59          8           0       -0.698550    1.191284    1.065472
     60          1           0       -1.086203    0.744711    1.851467
     61          1           0       -1.616014    1.633725    0.577818
     62          6           0        2.954631    2.641624    1.426122
     63          8           0        2.357496    1.535435    1.576226
     64          7           0        2.291143    3.772209    1.031545
     65          6           0        0.834478    3.815522    0.873150
     66          6           0        0.351492    3.313912   -0.493785
     67          8           0        0.807996    2.227647   -0.991390
     68          7           0       -0.611330    4.043023   -1.095528
     69          1           0        0.373761    3.131883    1.597809
     70          1           0        0.485653    4.834796    1.069873
     71          1           0        2.819795    4.623808    0.886862
     72          1           0       -0.957347    4.866598   -0.613985
     73          6           0       -1.380087    3.585886   -2.267060
     74          1           0       -1.470156    4.398278   -2.995821
     75          1           0       -0.855532    2.743452   -2.721049
     76          1           0       -2.371418    3.255693   -1.935992
     77          6           0        4.441653    2.781791    1.699883
     78          1           0        4.624259    2.636481    2.771231
     79          1           0        4.982942    1.995197    1.164432
     80          1           0        4.844501    3.757492    1.408746
     81         27           0        0.806759    0.404429    0.171508
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1013089      0.0749041      0.0681821
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5192.3580486893 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34303 LenP2D=  125634.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.37D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977    0.006075   -0.003132   -0.000256 Ang=   0.78 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7650 S= 0.5075
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44040721     A.U. after   65 cycles
            NFock= 65  Conv=0.54D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7588 S= 0.5044
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7588,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34303 LenP2D=  125634.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000088238    0.000033709   -0.000327584
      3        6           0.000063946    0.000154358    0.000247313
      4        6          -0.000193645   -0.000102725   -0.000401640
      5        7          -0.000068201   -0.000266470    0.000245100
      6        6           0.000201990   -0.000258989    0.000131911
      7        7           0.000302100    0.001351780    0.000179847
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000200151   -0.000448877   -0.000257654
     10        6          -0.000083962    0.001290802    0.000240810
     11        6          -0.000228074    0.000069029   -0.000903664
     12        8          -0.000372970   -0.000019537    0.000459701
     13        8           0.000122778   -0.000205023   -0.000307834
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000045885   -0.000009906   -0.000085671
     16        6          -0.000071962   -0.000070646    0.000364084
     17        6          -0.000044787    0.000131483   -0.000007607
     18        7          -0.000137930    0.000088839   -0.000052894
     19        6           0.000149329   -0.000158464   -0.000254168
     20        7          -0.000197314   -0.000620299    0.000997333
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000008503   -0.000108134    0.000195372
     23        6          -0.000425814    0.000486411   -0.000542762
     24        6           0.000105234    0.000489434    0.000116731
     25        7          -0.000130210    0.000128812    0.000279837
     26        6          -0.000171744   -0.000126786    0.000573480
     27        7           0.000083000   -0.000465832   -0.000447995
     28        1          -0.000021059   -0.000020147   -0.000019708
     29        1           0.000043210    0.000000815   -0.000001672
     30        1           0.000046975   -0.000061084   -0.000087037
     31        1           0.000097884   -0.000123818    0.000126181
     32        1          -0.000003703    0.000153427    0.000061329
     33        1           0.000245401   -0.000433825    0.000221265
     34        1           0.000017927   -0.000002060    0.000011763
     35        1           0.000063819    0.000084013   -0.000105894
     36        1           0.000039386    0.000058551   -0.000047329
     37        1          -0.000054235    0.000018980    0.000002328
     38        1           0.000071888    0.000067967    0.000103148
     39        1           0.000033157    0.000015191   -0.000024385
     40        1           0.000002952    0.000028538    0.000072841
     41        1           0.000103307   -0.000157142    0.000054234
     42        1           0.000069067   -0.000458992    0.000042299
     43        1          -0.000003980    0.000003732    0.000044085
     44        1           0.000033358    0.000003425   -0.000033558
     45        1          -0.000018893   -0.000036533   -0.000004864
     46        1           0.000010449   -0.000039490   -0.000016901
     47        1           0.000051192   -0.000003017    0.000051841
     48        1          -0.000001063   -0.000120186    0.000028459
     49        1          -0.000008810   -0.000045602   -0.000008480
     50        1           0.000004186    0.000040384    0.000015736
     51        1          -0.000085037    0.000001846    0.000010290
     52        1          -0.000034733    0.000047352   -0.000062844
     53        1           0.000006499    0.000020505    0.000011588
     54        1           0.000002971   -0.000079726    0.000027456
     55        1          -0.000009689   -0.000043488   -0.000059171
     56        1           0.000111560   -0.000159155   -0.000007994
     57        1           0.000044642   -0.000066162   -0.000094066
     58        1           0.000247406   -0.000088304   -0.000159831
     59        8           0.001517318    0.000217622   -0.000679478
     60        1           0.000434879    0.000075412   -0.000267452
     61        1          -0.000804648    0.000180637    0.001367789
     62        6          -0.000162357    0.000437090   -0.000003235
     63        8           0.000856358   -0.000303643   -0.000666214
     64        7          -0.000266775   -0.000148739    0.000151781
     65        6           0.000099300    0.000037614   -0.000111608
     66        6           0.000005337   -0.000678812    0.000243037
     67        8          -0.000071068    0.000173759   -0.000234290
     68        7           0.000278905    0.000337327   -0.000214127
     69        1           0.000113912   -0.000006424   -0.000068426
     70        1           0.000013482   -0.000024572   -0.000027639
     71        1          -0.000035680   -0.000027857   -0.000006216
     72        1           0.000116634   -0.000064240    0.000059954
     73        6          -0.000299999    0.000002443    0.000189567
     74        1           0.000055968   -0.000023037   -0.000066702
     75        1           0.000065586    0.000025110    0.000021798
     76        1           0.000181616    0.000102862    0.000084803
     77        6          -0.000039282   -0.000041241    0.000049978
     78        1          -0.000016285   -0.000018440   -0.000036101
     79        1          -0.000010358   -0.000021910    0.000016017
     80        1           0.000019983    0.000011830    0.000000521
     81       27          -0.001876612   -0.000041961   -0.000409640
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001876612 RMS     0.000305335

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001181175 RMS     0.000182680
 Search for a local minimum.
 Step number  10 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7    8    9
                                                     10
 DE= -1.28D-04 DEPred=-1.33D-04 R= 9.60D-01
 TightC=F SS=  1.41D+00  RLast= 2.12D-01 DXNew= 9.4828D-01 6.3583D-01
 Trust test= 9.60D-01 RLast= 2.12D-01 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00220   0.00230   0.00230   0.00230   0.00234
     Eigenvalues ---    0.00325   0.00407   0.00460   0.00492   0.00528
     Eigenvalues ---    0.00562   0.00697   0.00721   0.00742   0.00868
     Eigenvalues ---    0.00968   0.01176   0.01212   0.01267   0.01294
     Eigenvalues ---    0.01370   0.01384   0.01404   0.01442   0.01477
     Eigenvalues ---    0.01533   0.01665   0.01819   0.01829   0.01837
     Eigenvalues ---    0.01882   0.01919   0.01925   0.01941   0.02105
     Eigenvalues ---    0.02117   0.02125   0.02172   0.02257   0.02268
     Eigenvalues ---    0.02280   0.02350   0.02455   0.02759   0.02817
     Eigenvalues ---    0.03018   0.03244   0.03519   0.03640   0.03907
     Eigenvalues ---    0.04039   0.04126   0.04202   0.04424   0.04768
     Eigenvalues ---    0.05191   0.05254   0.05309   0.05335   0.05381
     Eigenvalues ---    0.05386   0.05398   0.05431   0.05451   0.05490
     Eigenvalues ---    0.05513   0.05515   0.05536   0.05607   0.06050
     Eigenvalues ---    0.06579   0.06777   0.06835   0.06896   0.07074
     Eigenvalues ---    0.07455   0.07466   0.07509   0.07670   0.08268
     Eigenvalues ---    0.08336   0.09073   0.09196   0.09333   0.09480
     Eigenvalues ---    0.09576   0.09619   0.10107   0.10640   0.11274
     Eigenvalues ---    0.11723   0.11862   0.12328   0.12829   0.12900
     Eigenvalues ---    0.13011   0.13239   0.13489   0.14193   0.14686
     Eigenvalues ---    0.15202   0.15774   0.15965   0.15982   0.15984
     Eigenvalues ---    0.15985   0.15987   0.15992   0.15995   0.15996
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16006
     Eigenvalues ---    0.16012   0.16019   0.16031   0.16052   0.16145
     Eigenvalues ---    0.17126   0.18036   0.18174   0.20452   0.21301
     Eigenvalues ---    0.21733   0.21857   0.22102   0.22430   0.22610
     Eigenvalues ---    0.22758   0.22821   0.23011   0.23150   0.23463
     Eigenvalues ---    0.23594   0.24332   0.24432   0.24670   0.24932
     Eigenvalues ---    0.25016   0.25191   0.26871   0.27569   0.27834
     Eigenvalues ---    0.28003   0.28104   0.28188   0.28683   0.29431
     Eigenvalues ---    0.30063   0.30587   0.31398   0.31487   0.31556
     Eigenvalues ---    0.32452   0.33594   0.33625   0.33641   0.33682
     Eigenvalues ---    0.33694   0.33750   0.33759   0.33786   0.33818
     Eigenvalues ---    0.33861   0.33968   0.33980   0.33985   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34135   0.34165   0.34173   0.34175   0.34214
     Eigenvalues ---    0.34223   0.34253   0.34259   0.34283   0.34334
     Eigenvalues ---    0.34605   0.35037   0.35864   0.36048   0.36296
     Eigenvalues ---    0.36307   0.36323   0.36365   0.36669   0.39049
     Eigenvalues ---    0.39507   0.39813   0.42389   0.42601   0.42731
     Eigenvalues ---    0.45092   0.45160   0.45223   0.45491   0.45594
     Eigenvalues ---    0.45606   0.45700   0.46195   0.48658   0.48715
     Eigenvalues ---    0.48997   0.49139   0.49481   0.54796   0.54980
     Eigenvalues ---    0.55344   0.55713   0.56502   0.71394   0.71545
     Eigenvalues ---    0.748731000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-3.35633469D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.07627    0.23895   -0.56443    0.19755    0.05166
 Iteration  1 RMS(Cart)=  0.01682864 RMS(Int)=  0.00007481
 Iteration  2 RMS(Cart)=  0.00018580 RMS(Int)=  0.00001556
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001556
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00021   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00014   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00003   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377  -0.00009   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00022   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00002   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00004   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00010   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00008   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00012   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00019   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00007   0.00000   0.00000   0.00000   2.81228
    R1        2.92969   0.00011  -0.00025   0.00025  -0.00001   2.92969
    R2        2.07160   0.00001   0.00002   0.00005   0.00008   2.07168
    R3        2.07081  -0.00001   0.00002  -0.00004  -0.00003   2.07079
    R4        2.07689  -0.00005   0.00005  -0.00004   0.00002   2.07691
    R5        2.84314   0.00000  -0.00015   0.00025   0.00010   2.84324
    R6        2.06967  -0.00002   0.00004   0.00003   0.00007   2.06975
    R7        2.07992   0.00002  -0.00002   0.00001  -0.00001   2.07991
    R8        2.62206   0.00015  -0.00003   0.00046   0.00042   2.62248
    R9        2.65164   0.00002  -0.00005   0.00008   0.00003   2.65167
   R10        2.65510  -0.00002  -0.00021  -0.00021  -0.00043   2.65467
   R11        2.03878   0.00011  -0.00009   0.00016   0.00006   2.03885
   R12        2.59938   0.00022   0.00025   0.00068   0.00094   2.60031
   R13        1.91130   0.00001   0.00001   0.00000   0.00001   1.91131
   R14        2.53200  -0.00011  -0.00012  -0.00035  -0.00047   2.53153
   R15        2.03490   0.00010   0.00004   0.00024   0.00028   2.03518
   R16        4.08423   0.00022   0.00765   0.01596   0.02360   4.10783
   R17        2.91720   0.00004  -0.00010  -0.00007  -0.00014   2.91706
   R18        2.07267   0.00005  -0.00002   0.00007   0.00003   2.07270
   R19        2.07732   0.00000  -0.00003   0.00001  -0.00002   2.07730
   R20        2.07543   0.00003  -0.00007   0.00006  -0.00001   2.07542
   R21        2.93080  -0.00044   0.00032  -0.00083  -0.00050   2.93030
   R22        2.07719  -0.00004   0.00005  -0.00005   0.00000   2.07719
   R23        2.07347  -0.00005  -0.00004  -0.00008  -0.00013   2.07334
   R24        2.87993  -0.00006   0.00005  -0.00037  -0.00033   2.87961
   R25        2.07015   0.00011  -0.00011   0.00013   0.00002   2.07017
   R26        2.07567   0.00018  -0.00004   0.00030   0.00027   2.07594
   R27        2.40883  -0.00043  -0.00031  -0.00072  -0.00104   2.40779
   R28        2.53050   0.00035   0.00036   0.00091   0.00126   2.53176
   R29        4.05534   0.00036   0.00252   0.00978   0.01230   4.06764
   R30        2.47627  -0.00010  -0.00499  -0.01041  -0.01540   2.46087
   R31        2.91787  -0.00006   0.00014  -0.00001   0.00013   2.91800
   R32        2.07160   0.00000  -0.00003  -0.00005  -0.00008   2.07152
   R33        2.07049   0.00000   0.00002   0.00001   0.00003   2.07052
   R34        2.07385  -0.00002   0.00001  -0.00002  -0.00002   2.07383
   R35        2.84731  -0.00001   0.00005   0.00007   0.00012   2.84743
   R36        2.07945   0.00002  -0.00002  -0.00001  -0.00002   2.07942
   R37        2.08031   0.00002  -0.00004   0.00003   0.00000   2.08031
   R38        2.62055  -0.00003   0.00016   0.00015   0.00030   2.62085
   R39        2.65582  -0.00004  -0.00016  -0.00028  -0.00044   2.65538
   R40        2.65393   0.00006  -0.00013   0.00015   0.00001   2.65394
   R41        2.03384   0.00001  -0.00003  -0.00006  -0.00009   2.03375
   R42        2.59676  -0.00008   0.00012  -0.00017  -0.00005   2.59671
   R43        1.91268  -0.00001   0.00000  -0.00001  -0.00001   1.91266
   R44        2.53065   0.00014  -0.00023   0.00003  -0.00020   2.53045
   R45        2.03534  -0.00002  -0.00006  -0.00002  -0.00007   2.03527
   R46        3.84634  -0.00118  -0.00335  -0.01106  -0.01441   3.83193
   R47        2.91880  -0.00012   0.00007  -0.00009  -0.00002   2.91878
   R48        2.07260   0.00001  -0.00002   0.00000  -0.00003   2.07258
   R49        2.07211   0.00001  -0.00002  -0.00002  -0.00004   2.07207
   R50        2.07064   0.00002  -0.00001   0.00006   0.00006   2.07070
   R51        2.84465  -0.00019   0.00008  -0.00016  -0.00009   2.84456
   R52        2.07827   0.00003  -0.00002   0.00001  -0.00002   2.07825
   R53        2.07853   0.00003   0.00001   0.00001   0.00002   2.07856
   R54        2.62162  -0.00029   0.00046  -0.00007   0.00038   2.62200
   R55        2.65045   0.00014  -0.00030  -0.00022  -0.00053   2.64992
   R56        2.64431   0.00033  -0.00025   0.00045   0.00020   2.64451
   R57        2.03356  -0.00014   0.00012  -0.00018  -0.00006   2.03350
   R58        2.59831  -0.00012   0.00021  -0.00002   0.00020   2.59851
   R59        1.91261  -0.00002   0.00001  -0.00003  -0.00003   1.91258
   R60        2.52826   0.00027  -0.00039   0.00017  -0.00021   2.52805
   R61        2.03492  -0.00005  -0.00016  -0.00013  -0.00029   2.03463
   R62        3.69345  -0.00019  -0.00335   0.00512   0.00176   3.69521
   R63        1.85875   0.00026  -0.00015  -0.00010  -0.00024   1.85852
   R64        2.13405   0.00096   0.00307   0.00751   0.01057   2.14462
   R65        3.62722  -0.00071  -0.00118  -0.00071  -0.00190   3.62532
   R66        2.39239  -0.00020  -0.00011  -0.00037  -0.00046   2.39193
   R67        2.58701   0.00027   0.00025   0.00069   0.00097   2.58798
   R68        2.86954  -0.00005   0.00001  -0.00011  -0.00010   2.86944
   R69        4.49469   0.00084   0.00318   0.01683   0.02003   4.51472
   R70        2.77013  -0.00026   0.00041   0.00007   0.00048   2.77062
   R71        1.91379   0.00000  -0.00001   0.00001   0.00000   1.91378
   R72        2.89899   0.00008  -0.00034  -0.00010  -0.00045   2.89854
   R73        2.07419  -0.00001   0.00005  -0.00003   0.00001   2.07420
   R74        2.06948   0.00002  -0.00003   0.00003   0.00001   2.06949
   R75        2.41706  -0.00005   0.00024   0.00048   0.00069   2.41775
   R76        2.54989  -0.00047   0.00010  -0.00059  -0.00049   2.54939
   R77        4.08656  -0.00001  -0.01143  -0.01881  -0.03027   4.05629
   R78        1.91776  -0.00002   0.00004  -0.00005  -0.00001   1.91775
   R79        2.78531   0.00021   0.00003   0.00018   0.00021   2.78552
   R80        2.06939  -0.00003   0.00001  -0.00008  -0.00007   2.06932
   R81        2.06228   0.00006  -0.00005   0.00003  -0.00002   2.06226
   R82        2.07127  -0.00016   0.00008  -0.00018  -0.00009   2.07118
   R83        2.07203   0.00003  -0.00001   0.00006   0.00005   2.07207
   R84        2.06874  -0.00001  -0.00002  -0.00005  -0.00006   2.06867
   R85        2.06926   0.00000   0.00003   0.00001   0.00004   2.06931
    A1        1.92369   0.00002  -0.00016   0.00028   0.00013   1.92381
    A2        1.93618  -0.00002   0.00009  -0.00020  -0.00011   1.93608
    A3        1.95488  -0.00009   0.00025  -0.00023   0.00002   1.95490
    A4        1.88756   0.00001  -0.00005   0.00013   0.00008   1.88765
    A5        1.87083   0.00007  -0.00019   0.00028   0.00008   1.87091
    A6        1.88816   0.00001   0.00004  -0.00024  -0.00020   1.88796
    A7        1.98931  -0.00004   0.00007   0.00069   0.00076   1.99007
    A8        1.90670   0.00004  -0.00035   0.00029  -0.00007   1.90664
    A9        1.90674  -0.00001   0.00052  -0.00053   0.00000   1.90674
   A10        1.88060   0.00000  -0.00038  -0.00005  -0.00044   1.88016
   A11        1.91894   0.00004   0.00006  -0.00023  -0.00017   1.91877
   A12        1.85675  -0.00002   0.00007  -0.00022  -0.00015   1.85659
   A13        2.30664  -0.00008  -0.00055  -0.00023  -0.00079   2.30584
   A14        2.14549   0.00010   0.00045   0.00038   0.00084   2.14633
   A15        1.83100  -0.00002   0.00010  -0.00017  -0.00008   1.83093
   A16        1.91932  -0.00009   0.00019   0.00003   0.00022   1.91955
   A17        2.24110   0.00017  -0.00026   0.00088   0.00062   2.24172
   A18        2.12215  -0.00008   0.00006  -0.00090  -0.00084   2.12132
   A19        1.89369   0.00005  -0.00038   0.00003  -0.00036   1.89332
   A20        2.19238  -0.00001   0.00005  -0.00018  -0.00013   2.19226
   A21        2.19698  -0.00004   0.00033   0.00010   0.00043   2.19742
   A22        1.92533  -0.00015   0.00035  -0.00018   0.00017   1.92549
   A23        2.15761   0.00012  -0.00007   0.00040   0.00033   2.15794
   A24        2.20024   0.00003  -0.00029  -0.00023  -0.00051   2.19973
   A25        1.85542   0.00020  -0.00027   0.00031   0.00004   1.85546
   A26        2.24718  -0.00071   0.00052  -0.00175  -0.00126   2.24592
   A27        2.18035   0.00050  -0.00025   0.00138   0.00116   2.18150
   A28        1.93842  -0.00004   0.00015  -0.00003   0.00011   1.93853
   A29        1.93506  -0.00004   0.00002  -0.00002   0.00000   1.93506
   A30        1.93058   0.00020  -0.00029   0.00048   0.00018   1.93076
   A31        1.88910   0.00005   0.00011   0.00009   0.00021   1.88931
   A32        1.88594  -0.00009   0.00001  -0.00029  -0.00027   1.88567
   A33        1.88286  -0.00008   0.00000  -0.00025  -0.00024   1.88262
   A34        1.97480  -0.00051   0.00056  -0.00130  -0.00074   1.97405
   A35        1.91328   0.00017  -0.00019   0.00076   0.00058   1.91386
   A36        1.91156   0.00009   0.00020  -0.00017   0.00002   1.91159
   A37        1.89767   0.00016  -0.00022   0.00038   0.00016   1.89783
   A38        1.89013   0.00019  -0.00044   0.00011  -0.00033   1.88980
   A39        1.87357  -0.00008   0.00006   0.00030   0.00036   1.87393
   A40        1.93422   0.00027   0.00029   0.00026   0.00052   1.93474
   A41        1.93897   0.00005  -0.00014   0.00046   0.00033   1.93930
   A42        1.89949   0.00017  -0.00058   0.00120   0.00063   1.90012
   A43        1.90697  -0.00022   0.00036  -0.00119  -0.00082   1.90615
   A44        1.89152  -0.00017  -0.00005   0.00021   0.00018   1.89170
   A45        1.89155  -0.00010   0.00010  -0.00096  -0.00086   1.89068
   A46        2.10806   0.00032   0.00044   0.00121   0.00165   2.10971
   A47        2.04128  -0.00040   0.00007  -0.00117  -0.00109   2.04019
   A48        2.13313   0.00008  -0.00045   0.00003  -0.00044   2.13270
   A49        1.81527   0.00009  -0.00042  -0.00175  -0.00220   1.81306
   A50        1.84583   0.00030   0.00004   0.00165   0.00166   1.84748
   A51        1.93769   0.00004  -0.00001   0.00015   0.00014   1.93783
   A52        1.92205  -0.00007  -0.00001  -0.00024  -0.00026   1.92179
   A53        1.94212   0.00003   0.00000   0.00004   0.00005   1.94217
   A54        1.88829   0.00002   0.00002   0.00024   0.00026   1.88855
   A55        1.89136  -0.00004   0.00010  -0.00017  -0.00006   1.89130
   A56        1.88049   0.00003  -0.00010  -0.00003  -0.00013   1.88036
   A57        1.97766   0.00029  -0.00019   0.00083   0.00063   1.97829
   A58        1.90003  -0.00005   0.00003  -0.00019  -0.00015   1.89988
   A59        1.90757  -0.00007  -0.00009  -0.00010  -0.00019   1.90738
   A60        1.90257  -0.00010   0.00014  -0.00033  -0.00019   1.90239
   A61        1.91531  -0.00013   0.00016  -0.00019  -0.00002   1.91528
   A62        1.85673   0.00006  -0.00004  -0.00008  -0.00012   1.85661
   A63        2.31772   0.00046  -0.00061   0.00067   0.00005   2.31777
   A64        2.13834  -0.00053   0.00071  -0.00081  -0.00009   2.13825
   A65        1.82688   0.00008  -0.00009   0.00009   0.00000   1.82688
   A66        1.91566  -0.00012   0.00003  -0.00032  -0.00030   1.91536
   A67        2.24863   0.00016   0.00012   0.00074   0.00086   2.24949
   A68        2.11828  -0.00004  -0.00011  -0.00033  -0.00044   2.11784
   A69        1.90250   0.00007   0.00003   0.00028   0.00030   1.90281
   A70        2.18880  -0.00001   0.00005   0.00007   0.00012   2.18891
   A71        2.19121  -0.00005  -0.00004  -0.00028  -0.00032   2.19089
   A72        1.91362  -0.00011  -0.00001  -0.00027  -0.00028   1.91335
   A73        2.18907   0.00005   0.00010   0.00010   0.00020   2.18927
   A74        2.17920   0.00006  -0.00005   0.00017   0.00012   2.17932
   A75        1.86606   0.00008   0.00004   0.00026   0.00030   1.86636
   A76        2.19280   0.00005  -0.00108  -0.00099  -0.00208   2.19072
   A77        2.19868  -0.00013   0.00089   0.00009   0.00100   2.19968
   A78        1.94234   0.00001   0.00004   0.00001   0.00006   1.94240
   A79        1.93971   0.00008  -0.00004   0.00006   0.00002   1.93973
   A80        1.92506   0.00001  -0.00027   0.00010  -0.00018   1.92489
   A81        1.89114  -0.00009   0.00015  -0.00042  -0.00026   1.89088
   A82        1.87634   0.00001   0.00000   0.00012   0.00011   1.87646
   A83        1.88713  -0.00003   0.00013   0.00012   0.00025   1.88738
   A84        1.96026   0.00001   0.00033   0.00034   0.00065   1.96091
   A85        1.90628   0.00005  -0.00022   0.00022   0.00001   1.90629
   A86        1.90644   0.00002  -0.00005  -0.00011  -0.00015   1.90629
   A87        1.91143  -0.00004  -0.00007  -0.00014  -0.00021   1.91122
   A88        1.92069  -0.00005   0.00000  -0.00034  -0.00033   1.92035
   A89        1.85575   0.00001  -0.00001   0.00002   0.00001   1.85576
   A90        2.29931   0.00046   0.00010   0.00107   0.00115   2.30047
   A91        2.15521  -0.00058   0.00003  -0.00117  -0.00113   2.15408
   A92        1.82863   0.00013  -0.00013   0.00010  -0.00003   1.82860
   A93        1.91356  -0.00014   0.00012  -0.00002   0.00011   1.91367
   A94        2.25139   0.00008   0.00005  -0.00011  -0.00007   2.25132
   A95        2.11814   0.00006  -0.00016   0.00018   0.00002   2.11816
   A96        1.90117   0.00011  -0.00012   0.00012   0.00000   1.90117
   A97        2.19162  -0.00002  -0.00009  -0.00001  -0.00009   2.19153
   A98        2.18998  -0.00008   0.00018  -0.00001   0.00017   2.19014
   A99        1.91122  -0.00019   0.00028   0.00002   0.00030   1.91152
   A100       2.19278   0.00002  -0.00024  -0.00061  -0.00086   2.19192
   A101       2.17871   0.00017  -0.00008   0.00059   0.00050   2.17921
   A102       1.87013   0.00009  -0.00015  -0.00017  -0.00032   1.86981
   A103       2.25082  -0.00022  -0.00007  -0.00041  -0.00052   2.25030
   A104       2.16043   0.00013   0.00008   0.00021   0.00030   2.16073
   A105       1.77497   0.00010  -0.00083  -0.00018  -0.00098   1.77398
   A106       2.08878  -0.00018   0.00053   0.00115   0.00169   2.09047
   A107       2.21009  -0.00003   0.00122  -0.00355  -0.00237   2.20772
   A108       2.07912   0.00014  -0.00068  -0.00157  -0.00224   2.07688
   A109       2.12608   0.00033  -0.00031   0.00013  -0.00020   2.12587
   A110       2.11902  -0.00008   0.00013   0.00027   0.00041   2.11943
   A111       2.03794  -0.00025   0.00019  -0.00038  -0.00019   2.03775
   A112       2.28232  -0.00038  -0.00048  -0.00191  -0.00244   2.27988
   A113       2.13785   0.00028   0.00006   0.00027   0.00028   2.13813
   A114       2.07446  -0.00009  -0.00003  -0.00005  -0.00008   2.07438
   A115       2.06967  -0.00018  -0.00014  -0.00045  -0.00059   2.06908
   A116       1.98174  -0.00026   0.00076   0.00028   0.00099   1.98273
   A117       1.90430   0.00003   0.00030   0.00001   0.00031   1.90462
   A118       1.90140   0.00000  -0.00019  -0.00032  -0.00048   1.90092
   A119       1.82603   0.00012  -0.00070   0.00021  -0.00049   1.82554
   A120       1.94347   0.00015  -0.00016  -0.00015  -0.00028   1.94319
   A121       1.90435  -0.00002  -0.00004  -0.00002  -0.00006   1.90429
   A122       2.10828  -0.00005   0.00001   0.00083   0.00070   2.10898
   A123       2.03235   0.00055   0.00026   0.00133   0.00167   2.03401
   A124       2.14133  -0.00049  -0.00022  -0.00220  -0.00234   2.13899
   A125       2.10205   0.00057   0.00260   0.00700   0.00949   2.11153
   A126       2.06031   0.00007  -0.00017  -0.00001  -0.00017   2.06014
   A127       2.16402  -0.00022   0.00001  -0.00048  -0.00047   2.16356
   A128       2.03870   0.00017  -0.00007   0.00060   0.00053   2.03923
   A129       1.91960  -0.00012   0.00028   0.00006   0.00034   1.91994
   A130       1.89586  -0.00007   0.00004  -0.00036  -0.00032   1.89555
   A131       1.90190   0.00013  -0.00026   0.00058   0.00032   1.90222
   A132       1.91279   0.00004   0.00010   0.00002   0.00012   1.91291
   A133       1.92848   0.00007   0.00028   0.00038   0.00066   1.92915
   A134       1.90481  -0.00005  -0.00046  -0.00070  -0.00116   1.90365
   A135       1.90393  -0.00003  -0.00008  -0.00019  -0.00028   1.90366
   A136       1.90678  -0.00001   0.00009   0.00009   0.00018   1.90696
   A137       1.97641   0.00003   0.00007   0.00018   0.00025   1.97666
   A138       1.87585   0.00003  -0.00008   0.00009   0.00001   1.87586
   A139       1.89294  -0.00001  -0.00008  -0.00009  -0.00017   1.89277
   A140       1.90529  -0.00002   0.00007  -0.00008   0.00000   1.90529
   A141       1.70540  -0.00026  -0.00030  -0.00119  -0.00149   1.70390
   A142       1.55765  -0.00041   0.00015  -0.00182  -0.00165   1.55600
   A143       1.63924   0.00041   0.00051  -0.00051  -0.00004   1.63920
   A144       1.59583   0.00026  -0.00216  -0.00205  -0.00419   1.59164
   A145       1.67781   0.00000  -0.00043  -0.00065  -0.00109   1.67673
   A146       1.54287  -0.00035   0.00023   0.00057   0.00079   1.54366
   A147       1.50850   0.00010   0.00015  -0.00011   0.00005   1.50855
   A148       1.46864   0.00012  -0.00163  -0.00125  -0.00286   1.46578
   A149       1.57725  -0.00021   0.00066  -0.00003   0.00063   1.57788
   A150       1.61213  -0.00008   0.00100   0.00373   0.00473   1.61686
   A151       1.47594   0.00056  -0.00044   0.00067   0.00025   1.47618
   A152       1.48701  -0.00010   0.00252   0.00363   0.00611   1.49312
   A153       3.17335   0.00064  -0.00304   0.00797   0.00492   3.17827
   A154       3.21390  -0.00016  -0.00015  -0.00130  -0.00144   3.21246
   A155       3.30122   0.00000  -0.00246  -0.00323  -0.00568   3.29554
   A156       3.19689   0.00000   0.00066  -0.00233  -0.00169   3.19520
   A157       3.37381   0.00054  -0.00133  -0.00391  -0.00524   3.36857
   A158       3.03312  -0.00031  -0.00153  -0.00328  -0.00478   3.02834
   A159       3.02924   0.00027  -0.00028   0.00095   0.00067   3.02991
   A160       3.22885  -0.00037  -0.00013  -0.00048  -0.00062   3.22823
    D1        3.10747  -0.00001  -0.00079   0.00074  -0.00005   3.10742
    D2        1.00298  -0.00001  -0.00009   0.00014   0.00006   1.00303
    D3       -1.02160   0.00000  -0.00027   0.00053   0.00027  -1.02132
    D4        1.01733  -0.00003  -0.00068   0.00052  -0.00017   1.01716
    D5       -1.08717  -0.00003   0.00002  -0.00008  -0.00006  -1.08723
    D6       -3.11174  -0.00002  -0.00016   0.00031   0.00016  -3.11159
    D7       -1.09447   0.00003  -0.00097   0.00113   0.00015  -1.09432
    D8        3.08422   0.00004  -0.00027   0.00052   0.00026   3.08448
    D9        1.05965   0.00005  -0.00044   0.00092   0.00047   1.06012
   D10       -2.20970   0.00015   0.00027   0.00398   0.00427  -2.20543
   D11        0.94449   0.00015   0.00085   0.00696   0.00783   0.95232
   D12       -0.09067   0.00017  -0.00040   0.00476   0.00436  -0.08631
   D13        3.06352   0.00018   0.00018   0.00774   0.00792   3.07144
   D14        1.92600   0.00017  -0.00050   0.00434   0.00385   1.92985
   D15       -1.20299   0.00017   0.00008   0.00733   0.00741  -1.19559
   D16       -3.12668  -0.00021   0.00004  -0.00219  -0.00216  -3.12884
   D17        0.05242  -0.00021   0.00025  -0.00259  -0.00234   0.05007
   D18        0.00397  -0.00021  -0.00046  -0.00478  -0.00524  -0.00127
   D19       -3.10012  -0.00021  -0.00025  -0.00518  -0.00543  -3.10555
   D20        3.13047   0.00010   0.00000   0.00347   0.00346   3.13393
   D21       -0.02762   0.00004  -0.00010   0.00010   0.00000  -0.02762
   D22       -0.00146   0.00010   0.00044   0.00576   0.00620   0.00474
   D23        3.12363   0.00004   0.00035   0.00239   0.00274   3.12637
   D24       -0.00504   0.00024   0.00031   0.00201   0.00232  -0.00272
   D25        3.11399   0.00019   0.00029  -0.00083  -0.00052   3.11347
   D26        3.10205   0.00025   0.00011   0.00242   0.00253   3.10458
   D27       -0.06210   0.00020   0.00009  -0.00041  -0.00032  -0.06242
   D28       -0.00168   0.00005  -0.00027  -0.00480  -0.00507  -0.00675
   D29       -3.13994  -0.00010   0.00029  -0.00233  -0.00204   3.14120
   D30       -3.12672   0.00010  -0.00017  -0.00143  -0.00159  -3.12831
   D31        0.01821  -0.00004   0.00039   0.00105   0.00144   0.01964
   D32        0.00406  -0.00018  -0.00002   0.00174   0.00171   0.00577
   D33       -3.11607  -0.00011  -0.00001   0.00449   0.00447  -3.11161
   D34       -3.14096  -0.00002  -0.00060  -0.00081  -0.00140   3.14082
   D35        0.02209   0.00004  -0.00059   0.00194   0.00135   0.02344
   D36        1.99230   0.00015   0.00549   0.00579   0.01128   2.00358
   D37       -2.61387   0.00010   0.00508   0.00489   0.00996  -2.60391
   D38        0.44047   0.00046   0.00521   0.00537   0.01058   0.45105
   D39       -1.03694  -0.00012   0.00577   0.00484   0.01061  -1.02633
   D40       -1.17570   0.00008   0.00547   0.00245   0.00792  -1.16778
   D41        0.50131   0.00003   0.00506   0.00154   0.00660   0.50792
   D42       -2.72754   0.00040   0.00519   0.00202   0.00722  -2.72031
   D43        2.07824  -0.00019   0.00575   0.00150   0.00725   2.08550
   D44        1.06832   0.00000  -0.00041  -0.00068  -0.00110   1.06722
   D45       -3.09353  -0.00002  -0.00045  -0.00054  -0.00098  -3.09451
   D46       -1.04215   0.00004  -0.00037   0.00017  -0.00019  -1.04234
   D47       -1.03274  -0.00001  -0.00067  -0.00076  -0.00144  -1.03417
   D48        1.08860  -0.00003  -0.00070  -0.00062  -0.00132   1.08728
   D49        3.13998   0.00003  -0.00062   0.00009  -0.00053   3.13945
   D50       -3.12078  -0.00001  -0.00050  -0.00075  -0.00125  -3.12202
   D51       -0.99943  -0.00003  -0.00053  -0.00061  -0.00113  -1.00057
   D52        1.05194   0.00003  -0.00045   0.00010  -0.00035   1.05160
   D53       -1.05371   0.00007  -0.00171   0.00558   0.00388  -1.04984
   D54        1.06979   0.00000  -0.00115   0.00456   0.00342   1.07320
   D55       -3.13211   0.00001  -0.00147   0.00442   0.00295  -3.12916
   D56        3.09938   0.00008  -0.00169   0.00521   0.00352   3.10290
   D57       -1.06031   0.00001  -0.00113   0.00419   0.00306  -1.05725
   D58        1.02099   0.00002  -0.00145   0.00404   0.00259   1.02358
   D59        1.06884  -0.00001  -0.00141   0.00459   0.00319   1.07203
   D60       -3.09084  -0.00008  -0.00084   0.00357   0.00273  -3.08811
   D61       -1.00955  -0.00007  -0.00117   0.00343   0.00226  -1.00729
   D62       -0.94066   0.00007   0.00207   0.01099   0.01306  -0.92760
   D63        2.16126  -0.00002   0.00381   0.01295   0.01675   2.17801
   D64       -3.08284  -0.00001   0.00180   0.01105   0.01286  -3.06998
   D65        0.01909  -0.00010   0.00355   0.01301   0.01655   0.03564
   D66        1.14253   0.00034   0.00151   0.01274   0.01425   1.15678
   D67       -2.03873   0.00025   0.00325   0.01471   0.01794  -2.02079
   D68        2.98057   0.00006  -0.00177   0.00035  -0.00144   2.97913
   D69       -0.11922   0.00016  -0.00362  -0.00170  -0.00532  -0.12454
   D70       -3.00190   0.00019   0.00065   0.00481   0.00548  -2.99642
   D71        0.09941   0.00010   0.00244   0.00684   0.00927   0.10868
   D72        0.07809  -0.00016   0.00236   0.00019   0.00259   0.08068
   D73       -0.04087   0.00001  -0.00129  -0.00153  -0.00281  -0.04368
   D74        2.35335  -0.00023  -0.00018   0.00075   0.00051   2.35386
   D75       -1.03458  -0.00001  -0.00039   0.00119   0.00079  -1.03378
   D76        1.08546   0.00001  -0.00032   0.00119   0.00086   1.08632
   D77        3.10677   0.00001  -0.00040   0.00093   0.00053   3.10730
   D78       -3.12553  -0.00001  -0.00040   0.00095   0.00055  -3.12498
   D79       -1.00549   0.00001  -0.00033   0.00095   0.00062  -1.00487
   D80        1.01581   0.00001  -0.00041   0.00069   0.00029   1.01610
   D81        1.07361  -0.00002  -0.00027   0.00112   0.00085   1.07446
   D82       -3.08954   0.00000  -0.00019   0.00111   0.00092  -3.08862
   D83       -1.06823   0.00000  -0.00028   0.00086   0.00059  -1.06765
   D84       -0.16171   0.00002  -0.00446  -0.00831  -0.01277  -0.17448
   D85        2.95210   0.00002  -0.00397  -0.01096  -0.01493   2.93718
   D86       -2.28032  -0.00003  -0.00447  -0.00839  -0.01286  -2.29318
   D87        0.83349  -0.00003  -0.00398  -0.01104  -0.01501   0.81848
   D88        1.97584   0.00004  -0.00459  -0.00800  -0.01259   1.96325
   D89       -1.19353   0.00003  -0.00410  -0.01065  -0.01475  -1.20828
   D90        3.11043   0.00007   0.00131   0.00341   0.00471   3.11514
   D91        0.00672   0.00003   0.00027   0.00063   0.00089   0.00761
   D92       -0.00695   0.00008   0.00086   0.00573   0.00659  -0.00036
   D93       -3.11066   0.00004  -0.00018   0.00296   0.00277  -3.10789
   D94       -3.11087  -0.00007  -0.00099  -0.00277  -0.00377  -3.11464
   D95       -0.00712  -0.00003  -0.00006  -0.00081  -0.00087  -0.00799
   D96        0.00965  -0.00006  -0.00063  -0.00477  -0.00540   0.00425
   D97        3.11340  -0.00003   0.00030  -0.00281  -0.00251   3.11089
   D98        0.00172  -0.00007  -0.00079  -0.00465  -0.00544  -0.00372
   D99       -2.90941  -0.00006  -0.00030  -0.00192  -0.00223  -2.91164
   D100       3.10875  -0.00003   0.00017  -0.00209  -0.00192   3.10683
   D101       0.19763  -0.00001   0.00066   0.00064   0.00128   0.19891
   D102      -0.00906   0.00003   0.00016   0.00208   0.00224  -0.00682
   D103       3.07990   0.00005   0.00106   0.00211   0.00317   3.08307
   D104      -3.11275  -0.00001  -0.00077   0.00010  -0.00067  -3.11342
   D105      -0.02378   0.00002   0.00013   0.00014   0.00026  -0.02352
   D106       0.00451   0.00002   0.00037   0.00152   0.00190   0.00641
   D107       2.91464   0.00004  -0.00044  -0.00140  -0.00186   2.91279
   D108      -3.08482   0.00000  -0.00053   0.00149   0.00097  -3.08385
   D109      -0.17469   0.00002  -0.00134  -0.00143  -0.00278  -0.17747
   D110      -0.52461  -0.00021  -0.00058   0.00018  -0.00037  -0.52499
   D111      -2.09662   0.00023  -0.00064   0.00225   0.00161  -2.09501
   D112       1.11149   0.00016  -0.00003  -0.00024  -0.00028   1.11121
   D113       2.72545   0.00010   0.00096   0.00347   0.00441   2.72986
   D114       2.89042  -0.00023   0.00018   0.00344   0.00364   2.89407
   D115       1.31842   0.00021   0.00011   0.00550   0.00563   1.32404
   D116      -1.75666   0.00014   0.00073   0.00302   0.00374  -1.75292
   D117      -0.14269   0.00008   0.00171   0.00673   0.00842  -0.13427
   D118      -1.05651   0.00004  -0.00136   0.00166   0.00030  -1.05621
   D119       3.10251   0.00005  -0.00134   0.00147   0.00013   3.10264
   D120       1.07953   0.00000  -0.00117   0.00138   0.00020   1.07973
   D121       1.05292   0.00000  -0.00116   0.00118   0.00003   1.05295
   D122      -1.07124   0.00000  -0.00114   0.00099  -0.00014  -1.07138
   D123      -3.09422  -0.00005  -0.00098   0.00090  -0.00007  -3.09429
   D124      -3.13748   0.00002  -0.00121   0.00144   0.00024  -3.13725
   D125       1.02154   0.00002  -0.00119   0.00125   0.00006   1.02161
   D126      -1.00144  -0.00003  -0.00102   0.00116   0.00014  -1.00131
   D127       0.44460   0.00003   0.00535   0.01166   0.01701   0.46161
   D128      -2.68748  -0.00001   0.00588   0.01201   0.01789  -2.66959
   D129       2.56582   0.00007   0.00525   0.01206   0.01731   2.58314
   D130      -0.56625   0.00003   0.00577   0.01241   0.01818  -0.54807
   D131      -1.68335   0.00003   0.00519   0.01181   0.01701  -1.66635
   D132       1.46776  -0.00001   0.00571   0.01216   0.01788   1.48563
   D133      -3.12363  -0.00003  -0.00068  -0.00442  -0.00510  -3.12873
   D134       0.00361  -0.00001   0.00056  -0.00011   0.00045   0.00406
   D135       0.00976   0.00000  -0.00113  -0.00473  -0.00586   0.00390
   D136       3.13700   0.00003   0.00011  -0.00042  -0.00031   3.13669
   D137       3.12460   0.00005   0.00048   0.00400   0.00448   3.12908
   D138       0.01263  -0.00005   0.00130   0.00048   0.00177   0.01440
   D139      -0.00965   0.00002   0.00088   0.00426   0.00514  -0.00450
   D140      -3.12162  -0.00008   0.00170   0.00074   0.00244  -3.11918
   D141      -0.00636  -0.00003   0.00098   0.00351   0.00448  -0.00188
   D142       3.07161  -0.00015  -0.00125  -0.00304  -0.00429   3.06732
   D143      -3.13489  -0.00005  -0.00015  -0.00042  -0.00057  -3.13546
   D144      -0.05692  -0.00017  -0.00238  -0.00696  -0.00934  -0.06626
   D145       0.00611  -0.00004  -0.00031  -0.00226  -0.00257   0.00354
   D146      -3.10331  -0.00012   0.00163  -0.00237  -0.00074  -3.10405
   D147       3.11812   0.00006  -0.00113   0.00125   0.00013   3.11824
   D148       0.00870  -0.00001   0.00081   0.00114   0.00195   0.01065
   D149       0.00010   0.00004  -0.00040  -0.00073  -0.00113  -0.00103
   D150      -3.08199   0.00017   0.00169   0.00542   0.00712  -3.07487
   D151       3.10983   0.00011  -0.00232  -0.00065  -0.00297   3.10686
   D152       0.02775   0.00025  -0.00023   0.00550   0.00528   0.03303
   D153      -1.54323   0.00028   0.00085   0.00362   0.00448  -1.53875
   D154       0.16153  -0.00002   0.00057   0.00223   0.00280   0.16434
   D155       1.65831   0.00009   0.00057   0.00205   0.00265   1.66096
   D156      -3.13897   0.00002   0.00302   0.00568   0.00869  -3.13029
   D157       1.52521   0.00013  -0.00172  -0.00392  -0.00564   1.51957
   D158      -3.05321  -0.00017  -0.00200  -0.00531  -0.00732  -3.06053
   D159      -1.55644  -0.00006  -0.00200  -0.00549  -0.00747  -1.56391
   D160      -0.07053  -0.00013   0.00045  -0.00186  -0.00143  -0.07197
   D161       0.00112  -0.00018   0.00075  -0.00466  -0.00389  -0.00277
   D162      -2.52983  -0.00006  -0.00081   0.00005  -0.00071  -2.53054
   D163       1.66283  -0.00011  -0.00271  -0.00533  -0.00804   1.65478
   D164      -0.04101   0.00019  -0.00242  -0.00419  -0.00660  -0.04761
   D165      -1.54827   0.00010  -0.00254  -0.00399  -0.00655  -1.55482
   D166      -3.03088   0.00016  -0.00496  -0.00730  -0.01224  -3.04312
   D167      -0.70385   0.00003  -0.00383  -0.00129  -0.00512  -0.70897
   D168      -2.40768   0.00033  -0.00354  -0.00015  -0.00368  -2.41136
   D169       2.36824   0.00024  -0.00366   0.00005  -0.00363   2.36461
   D170       0.88563   0.00030  -0.00608  -0.00326  -0.00932   0.87631
   D171       0.82279  -0.00019  -0.00533  -0.01070  -0.01602   0.80677
   D172      -2.33769  -0.00012  -0.00515  -0.00977  -0.01492  -2.35260
   D173       0.09897   0.00003   0.00307   0.00467   0.00775   0.10672
   D174      -3.09608   0.00007   0.00006  -0.00051  -0.00044  -3.09652
   D175      -3.02458  -0.00004   0.00289   0.00379   0.00668  -3.01789
   D176       0.06356   0.00001  -0.00012  -0.00140  -0.00151   0.06206
   D177      -1.15805  -0.00005  -0.00040  -0.00167  -0.00207  -1.16012
   D178       0.88791  -0.00003  -0.00049  -0.00162  -0.00211   0.88580
   D179       3.01543  -0.00004  -0.00028  -0.00153  -0.00182   3.01361
   D180       1.96557   0.00002  -0.00023  -0.00079  -0.00102   1.96456
   D181      -2.27165   0.00004  -0.00032  -0.00074  -0.00106  -2.27271
   D182      -0.14413   0.00003  -0.00012  -0.00065  -0.00077  -0.14490
   D183       3.11935  -0.00008   0.00233   0.00435   0.00668   3.12603
   D184       1.43433  -0.00006   0.00266   0.00490   0.00757   1.44190
   D185      -1.62362  -0.00041   0.00250   0.00468   0.00718  -1.61644
   D186      -0.15159   0.00015   0.00208   0.00520   0.00734  -0.14425
   D187      -1.47338   0.00008  -0.00228  -0.00574  -0.00798  -1.48136
   D188       0.55572   0.00008  -0.00249  -0.00530  -0.00779   0.54793
   D189       2.63315   0.00008  -0.00247  -0.00550  -0.00796   2.62519
   D190       1.72152   0.00003   0.00072  -0.00057   0.00017   1.72169
   D191      -2.53256   0.00004   0.00051  -0.00014   0.00036  -2.53220
   D192      -0.45513   0.00003   0.00053  -0.00034   0.00019  -0.45494
   D193       0.81127   0.00012   0.00502   0.01540   0.02039   0.83166
   D194      -2.38221   0.00007   0.00629   0.01465   0.02090  -2.36131
   D195      -1.26331   0.00016   0.00469   0.01510   0.01979  -1.24353
   D196       1.82639   0.00011   0.00596   0.01434   0.02030   1.84669
   D197       2.96509   0.00004   0.00522   0.01507   0.02028   2.98537
   D198      -0.22840  -0.00001   0.00649   0.01431   0.02079  -0.20760
   D199       0.89601  -0.00018  -0.00519  -0.01479  -0.02002   0.87599
   D200      -2.19038  -0.00017  -0.00656  -0.01410  -0.02069  -2.21107
   D201      -0.00414  -0.00002  -0.00033   0.00016  -0.00016  -0.00430
   D202      -2.92415  -0.00012   0.00087  -0.00052   0.00036  -2.92379
   D203       3.08448  -0.00006   0.00098  -0.00051   0.00047   3.08495
   D204       0.16448  -0.00016   0.00217  -0.00119   0.00098   0.16546
   D205       2.11730   0.00023   0.00415   0.01026   0.01442   2.13173
   D206      -2.60807  -0.00018   0.00431   0.00843   0.01276  -2.59531
   D207       0.48012  -0.00017   0.00345   0.01058   0.01407   0.49419
   D208      -1.14034  -0.00004   0.00264   0.00724   0.00993  -1.13041
   D209      -2.38246   0.00004   0.00292   0.00075   0.00366  -2.37879
   D210      -0.28905  -0.00002   0.00323   0.00058   0.00382  -0.28524
   D211       1.78431  -0.00005   0.00255  -0.00013   0.00243   1.78674
   D212       0.97821  -0.00005   0.00411   0.00014   0.00425   0.98247
   D213       3.07162  -0.00011   0.00443  -0.00002   0.00441   3.07602
   D214      -1.13820  -0.00014   0.00374  -0.00073   0.00302  -1.13519
         Item               Value     Threshold  Converged?
 Maximum Force            0.001175     0.000450     NO 
 RMS     Force            0.000184     0.000300     YES
 Maximum Displacement     0.085122     0.001800     NO 
 RMS     Displacement     0.016854     0.001200     NO 
 Predicted change in Energy=-6.073898D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.065293   -2.653975   -3.481660
      2          6           0       -3.355765   -1.278223   -3.567586
      3          6           0       -2.103509   -1.182085   -2.739114
      4          6           0       -1.696209   -0.276441   -1.769691
      5          7           0       -1.039848   -2.089989   -2.854493
      6          6           0       -0.052114   -1.719152   -1.971142
      7          7           0       -0.417278   -0.618760   -1.300027
      8          6           0       -5.213413   -0.806053   -0.172533
      9          6           0       -5.799796    0.163272    0.875988
     10          6           0       -5.136985    1.564818    0.846811
     11          6           0       -3.642897    1.464250    1.128988
     12          8           0       -3.212360    0.861639    2.165787
     13          8           0       -2.817033    1.998307    0.219228
     14          6           0       -2.217676   -3.927946    3.144659
     15          6           0       -0.822294   -3.670251    3.753647
     16          6           0       -0.030792   -2.624546    3.011723
     17          6           0       -0.226507   -1.978021    1.800451
     18          7           0        1.151622   -2.066231    3.526194
     19          6           0        1.622265   -1.123230    2.644459
     20          7           0        0.807258   -1.052285    1.584362
     21          6           0        4.710367   -3.944564   -1.371936
     22          6           0        5.171166   -2.538004   -1.813409
     23          6           0        4.133406   -1.482980   -1.538022
     24          6           0        3.117293   -1.408637   -0.596134
     25          7           0        4.021603   -0.297637   -2.278867
     26          6           0        2.969949    0.438729   -1.786310
     27          7           0        2.406387   -0.215019   -0.764216
     28          1           0       -4.984794   -2.644146   -4.078534
     29          1           0       -4.332966   -2.892355   -2.446124
     30          1           0       -3.435338   -3.467148   -3.868735
     31          1           0       -4.042294   -0.496073   -3.226234
     32          1           0       -3.127459   -1.052851   -4.620438
     33          1           0       -2.240309    0.562603   -1.364710
     34          1           0       -1.014236   -2.891835   -3.470415
     35          1           0        0.877519   -2.250982   -1.857978
     36          1           0       -4.144187   -0.976644    0.002627
     37          1           0       -5.336077   -0.404854   -1.188586
     38          1           0       -5.724274   -1.777332   -0.129847
     39          1           0       -6.879879    0.279903    0.708465
     40          1           0       -5.667798   -0.258956    1.880016
     41          1           0       -5.288845    2.053063   -0.122026
     42          1           0       -5.595163    2.190756    1.624670
     43          1           0       -2.818629   -3.011187    3.136278
     44          1           0       -2.752030   -4.682172    3.732964
     45          1           0       -2.140355   -4.300084    2.115155
     46          1           0       -0.944175   -3.351872    4.799889
     47          1           0       -0.257242   -4.614640    3.780425
     48          1           0       -1.034288   -2.089195    1.098051
     49          1           0        1.570249   -2.298373    4.417981
     50          1           0        2.484937   -0.497675    2.800791
     51          1           0        4.507870   -3.977374   -0.294531
     52          1           0        3.800369   -4.247462   -1.903401
     53          1           0        5.490998   -4.683891   -1.583396
     54          1           0        5.402619   -2.553637   -2.888427
     55          1           0        6.110036   -2.286343   -1.298601
     56          1           0        2.849359   -2.117187    0.168142
     57          1           0        4.603856   -0.037517   -3.064775
     58          1           0        2.626137    1.380438   -2.179019
     59          8           0       -0.695536    1.196155    1.067339
     60          1           0       -1.085404    0.752454    1.853706
     61          1           0       -1.616670    1.639283    0.574271
     62          6           0        2.967900    2.654242    1.409752
     63          8           0        2.376090    1.546841    1.569649
     64          7           0        2.299445    3.777356    1.000709
     65          6           0        0.841950    3.814278    0.846016
     66          6           0        0.355731    3.302299   -0.515649
     67          8           0        0.797172    2.202853   -0.998619
     68          7           0       -0.593760    4.036462   -1.131677
     69          1           0        0.385417    3.133932    1.576412
     70          1           0        0.490392    4.833689    1.037102
     71          1           0        2.824023    4.630255    0.849035
     72          1           0       -0.929705    4.871644   -0.663181
     73          6           0       -1.364347    3.573014   -2.299661
     74          1           0       -1.436769    4.374239   -3.042564
     75          1           0       -0.851988    2.714089   -2.736321
     76          1           0       -2.362552    3.264310   -1.968676
     77          6           0        4.453441    2.805300    1.685460
     78          1           0        4.633753    2.674035    2.759032
     79          1           0        5.000203    2.015020    1.161183
     80          1           0        4.852305    3.779425    1.383667
     81         27           0        0.807537    0.405645    0.175002
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1012003      0.0748703      0.0681415
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5191.0666119422 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34294 LenP2D=  125605.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.38D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.003579   -0.001192    0.000806 Ang=   0.44 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7588 S= 0.5044
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44048683     A.U. after   46 cycles
            NFock= 46  Conv=0.24D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7577 S= 0.5039
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7577,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34294 LenP2D=  125605.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000010688   -0.000031312   -0.000227626
      3        6           0.000279691   -0.000373349    0.000595776
      4        6          -0.000364646    0.000139784   -0.000583145
      5        7          -0.000336142    0.000110120   -0.000275219
      6        6           0.000365611   -0.000498810    0.000517852
      7        7           0.000456691    0.001267885   -0.000061715
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000116339   -0.000484394   -0.000330489
     10        6          -0.000155018    0.001260992    0.000322875
     11        6          -0.000120850   -0.000441706   -0.001099692
     12        8          -0.000384423    0.000177337    0.000521533
     13        8           0.000051762    0.000242813    0.000015914
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000014863   -0.000078794   -0.000174671
     16        6          -0.000614964   -0.000571633    0.000226147
     17        6           0.000355812    0.000711523    0.000203116
     18        7           0.000266513    0.000311620    0.000197356
     19        6           0.000288730   -0.000103508   -0.000364803
     20        7          -0.000749692   -0.000784026    0.000749849
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000027014   -0.000054936    0.000229407
     23        6          -0.000842443    0.000712701   -0.000255466
     24        6           0.000648699    0.000173748   -0.000250274
     25        7           0.000055951   -0.000183093   -0.000032658
     26        6          -0.000124498   -0.000060215    0.000723160
     27        7          -0.000187817   -0.000032335   -0.000073580
     28        1          -0.000009094   -0.000039277   -0.000031283
     29        1           0.000045919   -0.000000118   -0.000001085
     30        1           0.000061638   -0.000081973   -0.000096239
     31        1           0.000069683   -0.000119908    0.000124945
     32        1          -0.000038096    0.000155318    0.000088774
     33        1           0.000156412   -0.000272027    0.000116312
     34        1          -0.000006464    0.000055587   -0.000054510
     35        1           0.000021957    0.000075941   -0.000073920
     36        1           0.000039158    0.000025864   -0.000038280
     37        1          -0.000036715    0.000012026    0.000023046
     38        1           0.000060593    0.000071963    0.000095095
     39        1           0.000040457    0.000044099   -0.000028170
     40        1          -0.000016445    0.000093668    0.000079603
     41        1           0.000094724   -0.000172269    0.000060310
     42        1           0.000115540   -0.000425235    0.000063312
     43        1          -0.000009198   -0.000004436    0.000049975
     44        1           0.000027043   -0.000001882   -0.000021848
     45        1          -0.000022309   -0.000044604    0.000002566
     46        1           0.000011628   -0.000022547   -0.000034265
     47        1           0.000062956   -0.000024292    0.000063963
     48        1           0.000026789   -0.000033963    0.000060124
     49        1           0.000016989   -0.000002132    0.000016875
     50        1           0.000003503   -0.000006891    0.000004020
     51        1          -0.000076861    0.000002506   -0.000002338
     52        1          -0.000037432    0.000048509   -0.000041942
     53        1          -0.000016601    0.000042384   -0.000003976
     54        1           0.000014544   -0.000065449    0.000015828
     55        1          -0.000029179   -0.000047656   -0.000037549
     56        1           0.000115280   -0.000133043   -0.000017296
     57        1           0.000087551   -0.000097814   -0.000136734
     58        1           0.000207906   -0.000143981   -0.000148790
     59        8           0.001024865    0.000148921   -0.000716747
     60        1           0.000588975    0.000017517   -0.000304611
     61        1          -0.000532319   -0.000183247    0.001034086
     62        6          -0.000176558    0.000467036    0.000167264
     63        8           0.000775720   -0.000521204   -0.000848682
     64        7          -0.000283628   -0.000151769    0.000062816
     65        6           0.000079335    0.000132750   -0.000117259
     66        6          -0.000002523   -0.000391767    0.000254921
     67        8           0.000098182   -0.000183264   -0.000191554
     68        7           0.000145255    0.000258891   -0.000226654
     69        1           0.000088674   -0.000025840   -0.000082900
     70        1          -0.000019023   -0.000013295   -0.000017537
     71        1          -0.000011872   -0.000011431   -0.000004644
     72        1           0.000133891   -0.000083897    0.000101344
     73        6          -0.000200053    0.000073539    0.000125353
     74        1          -0.000001364   -0.000037059   -0.000085027
     75        1           0.000085315   -0.000021529    0.000058099
     76        1           0.000147562    0.000067221    0.000074929
     77        6           0.000002261   -0.000054976    0.000057161
     78        1          -0.000012922   -0.000015687   -0.000027006
     79        1           0.000000395   -0.000016115    0.000019842
     80        1           0.000013399    0.000015890    0.000010605
     81       27          -0.001732793    0.000233098   -0.000102371
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001732793 RMS     0.000312462

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001030106 RMS     0.000163113
 Search for a local minimum.
 Step number  11 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11
 DE= -7.96D-05 DEPred=-6.07D-05 R= 1.31D+00
 TightC=F SS=  1.41D+00  RLast= 1.23D-01 DXNew= 1.0693D+00 3.6993D-01
 Trust test= 1.31D+00 RLast= 1.23D-01 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00165   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00331   0.00398   0.00440   0.00497   0.00528
     Eigenvalues ---    0.00558   0.00699   0.00720   0.00734   0.00841
     Eigenvalues ---    0.00973   0.01172   0.01208   0.01257   0.01301
     Eigenvalues ---    0.01371   0.01381   0.01405   0.01458   0.01526
     Eigenvalues ---    0.01562   0.01766   0.01809   0.01829   0.01843
     Eigenvalues ---    0.01876   0.01915   0.01926   0.01941   0.02102
     Eigenvalues ---    0.02118   0.02159   0.02186   0.02267   0.02276
     Eigenvalues ---    0.02296   0.02374   0.02646   0.02771   0.02808
     Eigenvalues ---    0.03123   0.03254   0.03622   0.03753   0.04028
     Eigenvalues ---    0.04073   0.04123   0.04199   0.04445   0.04767
     Eigenvalues ---    0.05064   0.05270   0.05333   0.05368   0.05382
     Eigenvalues ---    0.05385   0.05399   0.05432   0.05453   0.05489
     Eigenvalues ---    0.05512   0.05516   0.05538   0.05601   0.06055
     Eigenvalues ---    0.06661   0.06844   0.06893   0.06962   0.07101
     Eigenvalues ---    0.07442   0.07466   0.07535   0.07711   0.08235
     Eigenvalues ---    0.08339   0.09073   0.09217   0.09337   0.09487
     Eigenvalues ---    0.09609   0.09631   0.10116   0.10611   0.11313
     Eigenvalues ---    0.11687   0.12062   0.12381   0.12824   0.12859
     Eigenvalues ---    0.12997   0.13086   0.13708   0.14087   0.14592
     Eigenvalues ---    0.15121   0.15773   0.15966   0.15976   0.15983
     Eigenvalues ---    0.15987   0.15988   0.15992   0.15994   0.15996
     Eigenvalues ---    0.15996   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16006
     Eigenvalues ---    0.16011   0.16018   0.16051   0.16064   0.16162
     Eigenvalues ---    0.16780   0.18001   0.18085   0.20434   0.21295
     Eigenvalues ---    0.21829   0.21958   0.22109   0.22363   0.22567
     Eigenvalues ---    0.22751   0.22821   0.23034   0.23129   0.23488
     Eigenvalues ---    0.23593   0.24347   0.24435   0.24646   0.24820
     Eigenvalues ---    0.25014   0.25407   0.26491   0.27547   0.27853
     Eigenvalues ---    0.27989   0.28018   0.28126   0.28194   0.29375
     Eigenvalues ---    0.29648   0.30578   0.30713   0.31431   0.31572
     Eigenvalues ---    0.31764   0.33594   0.33627   0.33641   0.33682
     Eigenvalues ---    0.33693   0.33751   0.33760   0.33767   0.33809
     Eigenvalues ---    0.33861   0.33968   0.33976   0.33982   0.34022
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34101
     Eigenvalues ---    0.34136   0.34165   0.34173   0.34174   0.34201
     Eigenvalues ---    0.34224   0.34235   0.34259   0.34283   0.34295
     Eigenvalues ---    0.34603   0.35041   0.35317   0.36028   0.36299
     Eigenvalues ---    0.36306   0.36323   0.36365   0.36419   0.39069
     Eigenvalues ---    0.39510   0.39830   0.42396   0.42592   0.42728
     Eigenvalues ---    0.45091   0.45160   0.45271   0.45491   0.45594
     Eigenvalues ---    0.45606   0.45700   0.46293   0.48658   0.48736
     Eigenvalues ---    0.49003   0.49086   0.49569   0.54800   0.55028
     Eigenvalues ---    0.55277   0.55761   0.56343   0.71408   0.71427
     Eigenvalues ---    0.749541000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-3.24772184D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.66888   -0.20576   -0.92108    0.21949    0.23847
 Iteration  1 RMS(Cart)=  0.02784803 RMS(Int)=  0.00018524
 Iteration  2 RMS(Cart)=  0.00046391 RMS(Int)=  0.00003829
 Iteration  3 RMS(Cart)=  0.00000021 RMS(Int)=  0.00003829
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00021   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00023   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00008   0.00001   0.00000   0.00000   6.72650
    X8       -9.88377  -0.00002   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00018   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00001  -0.00001   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00007   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00009   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00005  -0.00001   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00019   0.00001   0.00000   0.00000   8.85524
   Y21        7.56513   0.00015   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00004   0.00000   0.00000   0.00000   2.81228
    R1        2.92969   0.00015  -0.00012   0.00047   0.00036   2.93005
    R2        2.07168  -0.00001   0.00009  -0.00003   0.00006   2.07174
    R3        2.07079  -0.00001  -0.00004   0.00001  -0.00005   2.07074
    R4        2.07691  -0.00006   0.00003  -0.00008  -0.00004   2.07687
    R5        2.84324   0.00005   0.00018  -0.00004   0.00015   2.84339
    R6        2.06975   0.00000   0.00013  -0.00001   0.00012   2.06987
    R7        2.07991   0.00003  -0.00004   0.00017   0.00012   2.08004
    R8        2.62248   0.00012   0.00030   0.00058   0.00088   2.62335
    R9        2.65167   0.00000   0.00014  -0.00029  -0.00014   2.65153
   R10        2.65467   0.00011  -0.00053   0.00020  -0.00032   2.65434
   R11        2.03885   0.00008   0.00011   0.00000   0.00010   2.03895
   R12        2.60031   0.00013   0.00101   0.00043   0.00145   2.60177
   R13        1.91131   0.00001  -0.00002   0.00007   0.00005   1.91136
   R14        2.53153  -0.00009  -0.00056  -0.00020  -0.00075   2.53078
   R15        2.03518   0.00006   0.00032   0.00009   0.00040   2.03558
   R16        4.10783   0.00008   0.02372   0.01756   0.04129   4.14912
   R17        2.91706   0.00006  -0.00026   0.00031   0.00011   2.91717
   R18        2.07270   0.00005   0.00007   0.00000   0.00003   2.07273
   R19        2.07730   0.00002   0.00000  -0.00001  -0.00001   2.07729
   R20        2.07542   0.00004  -0.00003   0.00006   0.00004   2.07545
   R21        2.93030  -0.00037  -0.00031  -0.00100  -0.00132   2.92898
   R22        2.07719  -0.00005   0.00003  -0.00012  -0.00009   2.07710
   R23        2.07334  -0.00003  -0.00009  -0.00018  -0.00027   2.07307
   R24        2.87961  -0.00001  -0.00045   0.00017  -0.00033   2.87928
   R25        2.07017   0.00013   0.00000   0.00019   0.00019   2.07036
   R26        2.07594   0.00013   0.00018   0.00038   0.00056   2.07649
   R27        2.40779  -0.00033  -0.00104  -0.00089  -0.00190   2.40589
   R28        2.53176   0.00024   0.00130   0.00091   0.00220   2.53396
   R29        4.06764   0.00037   0.01209   0.01302   0.02512   4.09276
   R30        2.46087  -0.00011  -0.01605  -0.01041  -0.02652   2.43435
   R31        2.91800  -0.00006   0.00013   0.00005   0.00022   2.91822
   R32        2.07152   0.00001  -0.00008  -0.00003  -0.00013   2.07140
   R33        2.07052   0.00000   0.00004  -0.00002   0.00001   2.07053
   R34        2.07383  -0.00001  -0.00002   0.00000  -0.00002   2.07381
   R35        2.84743  -0.00007   0.00002   0.00013   0.00016   2.84759
   R36        2.07942   0.00004  -0.00002   0.00005   0.00003   2.07945
   R37        2.08031   0.00001  -0.00003   0.00003   0.00000   2.08031
   R38        2.62085  -0.00023   0.00027  -0.00012   0.00014   2.62099
   R39        2.65538   0.00011  -0.00038  -0.00004  -0.00041   2.65497
   R40        2.65394   0.00006  -0.00008   0.00020   0.00012   2.65406
   R41        2.03375   0.00002  -0.00009  -0.00003  -0.00012   2.03363
   R42        2.59671  -0.00016  -0.00009  -0.00015  -0.00023   2.59649
   R43        1.91266  -0.00001  -0.00002  -0.00001  -0.00003   1.91264
   R44        2.53045   0.00027  -0.00020   0.00010  -0.00010   2.53035
   R45        2.03527   0.00001  -0.00005  -0.00006  -0.00011   2.03515
   R46        3.83193  -0.00103  -0.01506  -0.01168  -0.02674   3.80519
   R47        2.91878  -0.00007   0.00010  -0.00022  -0.00014   2.91865
   R48        2.07258   0.00002  -0.00003   0.00004   0.00001   2.07258
   R49        2.07207   0.00002  -0.00005   0.00005  -0.00001   2.07206
   R50        2.07070   0.00002   0.00007   0.00001   0.00010   2.07079
   R51        2.84456  -0.00010  -0.00008   0.00003  -0.00005   2.84451
   R52        2.07825   0.00002   0.00000  -0.00004  -0.00004   2.07821
   R53        2.07856   0.00000  -0.00001   0.00002   0.00002   2.07857
   R54        2.62200  -0.00040   0.00033   0.00004   0.00038   2.62238
   R55        2.64992   0.00026  -0.00052  -0.00005  -0.00058   2.64934
   R56        2.64451   0.00034   0.00021   0.00030   0.00052   2.64503
   R57        2.03350  -0.00011  -0.00007   0.00000  -0.00007   2.03343
   R58        2.59851  -0.00019   0.00019   0.00000   0.00018   2.59869
   R59        1.91258  -0.00002  -0.00004  -0.00001  -0.00005   1.91253
   R60        2.52805   0.00034  -0.00018  -0.00011  -0.00028   2.52776
   R61        2.03463   0.00002  -0.00027  -0.00015  -0.00042   2.03421
   R62        3.69521  -0.00001   0.00227   0.00035   0.00262   3.69783
   R63        1.85852   0.00017  -0.00023  -0.00032  -0.00057   1.85795
   R64        2.14462   0.00076   0.01115   0.00723   0.01833   2.16295
   R65        3.62532  -0.00047  -0.00183  -0.00211  -0.00398   3.62134
   R66        2.39193  -0.00027  -0.00047  -0.00049  -0.00091   2.39103
   R67        2.58798   0.00017   0.00102   0.00077   0.00185   2.58983
   R68        2.86944   0.00000  -0.00012   0.00011  -0.00002   2.86942
   R69        4.51472   0.00090   0.01945   0.02214   0.04163   4.55634
   R70        2.77062  -0.00026   0.00034   0.00060   0.00097   2.77159
   R71        1.91378   0.00000   0.00000  -0.00001  -0.00001   1.91378
   R72        2.89854   0.00006  -0.00043  -0.00038  -0.00087   2.89767
   R73        2.07420   0.00000   0.00011  -0.00016  -0.00005   2.07415
   R74        2.06949   0.00002  -0.00002   0.00007   0.00005   2.06955
   R75        2.41775  -0.00013   0.00060   0.00042   0.00092   2.41867
   R76        2.54939  -0.00034  -0.00056  -0.00018  -0.00075   2.54865
   R77        4.05629   0.00016  -0.03331  -0.01506  -0.04842   4.00787
   R78        1.91775  -0.00003   0.00000  -0.00004  -0.00005   1.91770
   R79        2.78552   0.00015   0.00016   0.00035   0.00051   2.78603
   R80        2.06932  -0.00002  -0.00003  -0.00013  -0.00016   2.06916
   R81        2.06226   0.00005  -0.00004   0.00004   0.00000   2.06226
   R82        2.07118  -0.00014  -0.00006  -0.00019  -0.00025   2.07092
   R83        2.07207   0.00002   0.00004   0.00005   0.00009   2.07216
   R84        2.06867   0.00000  -0.00005  -0.00006  -0.00011   2.06857
   R85        2.06931  -0.00001   0.00005   0.00001   0.00005   2.06936
    A1        1.92381   0.00000   0.00020  -0.00012   0.00007   1.92389
    A2        1.93608  -0.00002  -0.00017   0.00000  -0.00016   1.93592
    A3        1.95490  -0.00012   0.00013  -0.00063  -0.00051   1.95439
    A4        1.88765   0.00002   0.00005   0.00029   0.00035   1.88799
    A5        1.87091   0.00010   0.00000   0.00073   0.00072   1.87163
    A6        1.88796   0.00002  -0.00021  -0.00022  -0.00043   1.88753
    A7        1.99007  -0.00011   0.00074   0.00004   0.00080   1.99087
    A8        1.90664   0.00007  -0.00008   0.00034   0.00025   1.90688
    A9        1.90674  -0.00004  -0.00008  -0.00031  -0.00039   1.90635
   A10        1.88016   0.00003  -0.00034  -0.00020  -0.00054   1.87962
   A11        1.91877   0.00009  -0.00012   0.00020   0.00008   1.91885
   A12        1.85659  -0.00003  -0.00019  -0.00008  -0.00027   1.85633
   A13        2.30584   0.00011  -0.00090   0.00038  -0.00054   2.30530
   A14        2.14633  -0.00005   0.00114  -0.00053   0.00063   2.14696
   A15        1.83093  -0.00006  -0.00026   0.00021  -0.00006   1.83087
   A16        1.91955  -0.00006   0.00028   0.00001   0.00030   1.91985
   A17        2.24172   0.00012   0.00082   0.00016   0.00097   2.24268
   A18        2.12132  -0.00006  -0.00107   0.00001  -0.00108   2.12024
   A19        1.89332   0.00012  -0.00016  -0.00043  -0.00059   1.89273
   A20        2.19226  -0.00003  -0.00020   0.00013  -0.00007   2.19218
   A21        2.19742  -0.00009   0.00036   0.00034   0.00070   2.19811
   A22        1.92549  -0.00013  -0.00011   0.00062   0.00051   1.92601
   A23        2.15794   0.00008   0.00048  -0.00013   0.00035   2.15829
   A24        2.19973   0.00005  -0.00039  -0.00047  -0.00086   2.19888
   A25        1.85546   0.00013   0.00023  -0.00038  -0.00015   1.85531
   A26        2.24592  -0.00067  -0.00149  -0.00118  -0.00273   2.24320
   A27        2.18150   0.00053   0.00119   0.00149   0.00271   2.18421
   A28        1.93853  -0.00005   0.00017  -0.00023  -0.00006   1.93847
   A29        1.93506  -0.00002   0.00007  -0.00012  -0.00008   1.93498
   A30        1.93076   0.00019   0.00001   0.00095   0.00093   1.93169
   A31        1.88931   0.00003   0.00013   0.00013   0.00029   1.88960
   A32        1.88567  -0.00007  -0.00019  -0.00038  -0.00054   1.88512
   A33        1.88262  -0.00008  -0.00020  -0.00037  -0.00058   1.88204
   A34        1.97405  -0.00048  -0.00048  -0.00184  -0.00236   1.97169
   A35        1.91386   0.00012   0.00043   0.00010   0.00057   1.91442
   A36        1.91159   0.00007   0.00009   0.00011   0.00019   1.91177
   A37        1.89783   0.00016   0.00011   0.00046   0.00058   1.89841
   A38        1.88980   0.00022  -0.00047   0.00108   0.00062   1.89043
   A39        1.87393  -0.00008   0.00034   0.00020   0.00054   1.87447
   A40        1.93474   0.00028   0.00081   0.00059   0.00127   1.93601
   A41        1.93930   0.00003   0.00037   0.00038   0.00078   1.94008
   A42        1.90012   0.00019   0.00022   0.00233   0.00259   1.90271
   A43        1.90615  -0.00018  -0.00050  -0.00126  -0.00174   1.90441
   A44        1.89170  -0.00023  -0.00036  -0.00018  -0.00049   1.89121
   A45        1.89068  -0.00010  -0.00059  -0.00192  -0.00253   1.88815
   A46        2.10971   0.00026   0.00140   0.00181   0.00319   2.11290
   A47        2.04019  -0.00035  -0.00110  -0.00154  -0.00264   2.03756
   A48        2.13270   0.00009  -0.00043  -0.00019  -0.00057   2.13212
   A49        1.81306   0.00008  -0.00212  -0.00179  -0.00387   1.80920
   A50        1.84748   0.00024   0.00198   0.00167   0.00354   1.85102
   A51        1.93783   0.00004   0.00015   0.00013   0.00028   1.93811
   A52        1.92179  -0.00005  -0.00022  -0.00024  -0.00047   1.92132
   A53        1.94217   0.00003   0.00002   0.00016   0.00016   1.94234
   A54        1.88855   0.00001   0.00029   0.00013   0.00043   1.88898
   A55        1.89130  -0.00005  -0.00006  -0.00027  -0.00032   1.89098
   A56        1.88036   0.00002  -0.00019   0.00010  -0.00008   1.88027
   A57        1.97829   0.00015   0.00029   0.00107   0.00136   1.97966
   A58        1.89988  -0.00001  -0.00002   0.00000  -0.00004   1.89984
   A59        1.90738  -0.00002  -0.00020  -0.00022  -0.00041   1.90697
   A60        1.90239  -0.00004   0.00010  -0.00031  -0.00021   1.90217
   A61        1.91528  -0.00011  -0.00006  -0.00066  -0.00072   1.91456
   A62        1.85661   0.00004  -0.00013   0.00007  -0.00006   1.85655
   A63        2.31777   0.00037  -0.00046   0.00157   0.00109   2.31887
   A64        2.13825  -0.00049   0.00032  -0.00146  -0.00112   2.13712
   A65        1.82688   0.00012   0.00017  -0.00002   0.00013   1.82701
   A66        1.91536  -0.00012  -0.00058  -0.00023  -0.00080   1.91457
   A67        2.24949   0.00013   0.00085   0.00076   0.00161   2.25110
   A68        2.11784  -0.00001  -0.00028  -0.00061  -0.00089   2.11694
   A69        1.90281   0.00005   0.00024   0.00037   0.00061   1.90342
   A70        2.18891  -0.00001   0.00016  -0.00014   0.00002   2.18893
   A71        2.19089  -0.00004  -0.00039  -0.00028  -0.00067   2.19022
   A72        1.91335  -0.00017  -0.00043  -0.00044  -0.00089   1.91246
   A73        2.18927   0.00009   0.00020   0.00059   0.00079   2.19006
   A74        2.17932   0.00008   0.00027  -0.00006   0.00022   2.17953
   A75        1.86636   0.00011   0.00059   0.00033   0.00092   1.86728
   A76        2.19072   0.00013  -0.00239   0.00048  -0.00197   2.18874
   A77        2.19968  -0.00022   0.00143  -0.00017   0.00132   2.20100
   A78        1.94240   0.00000   0.00008  -0.00007   0.00001   1.94240
   A79        1.93973   0.00007  -0.00006   0.00018   0.00013   1.93986
   A80        1.92489   0.00006  -0.00020   0.00033   0.00013   1.92502
   A81        1.89088  -0.00007  -0.00019  -0.00051  -0.00069   1.89019
   A82        1.87646  -0.00001   0.00011   0.00004   0.00014   1.87660
   A83        1.88738  -0.00005   0.00028   0.00000   0.00028   1.88765
   A84        1.96091   0.00006   0.00076   0.00066   0.00141   1.96232
   A85        1.90629   0.00004   0.00007   0.00021   0.00028   1.90657
   A86        1.90629   0.00000  -0.00028  -0.00011  -0.00038   1.90591
   A87        1.91122  -0.00003  -0.00008  -0.00016  -0.00024   1.91098
   A88        1.92035  -0.00007  -0.00048  -0.00063  -0.00110   1.91925
   A89        1.85576   0.00001  -0.00003   0.00000  -0.00003   1.85572
   A90        2.30047   0.00037   0.00088   0.00189   0.00277   2.30324
   A91        2.15408  -0.00049  -0.00084  -0.00183  -0.00268   2.15140
   A92        1.82860   0.00012  -0.00002  -0.00004  -0.00005   1.82855
   A93        1.91367  -0.00010  -0.00002   0.00011   0.00010   1.91377
   A94        2.25132   0.00005  -0.00015   0.00019   0.00003   2.25135
   A95        2.11816   0.00005   0.00018  -0.00029  -0.00011   2.11805
   A96        1.90117   0.00011   0.00007  -0.00005   0.00001   1.90119
   A97        2.19153  -0.00002  -0.00011  -0.00012  -0.00024   2.19129
   A98        2.19014  -0.00009   0.00004   0.00022   0.00027   2.19041
   A99        1.91152  -0.00020   0.00012   0.00026   0.00040   1.91191
   A100       2.19192   0.00005  -0.00083  -0.00050  -0.00133   2.19059
   A101       2.17921   0.00016   0.00065   0.00029   0.00094   2.18015
   A102       1.86981   0.00007  -0.00017  -0.00028  -0.00046   1.86935
   A103       2.25030  -0.00016  -0.00057  -0.00038  -0.00095   2.24935
   A104       2.16073   0.00008   0.00042   0.00014   0.00050   2.16123
   A105       1.77398   0.00020  -0.00089   0.00014  -0.00075   1.77323
   A106       2.09047  -0.00008   0.00131   0.00286   0.00418   2.09465
   A107       2.20772  -0.00021  -0.00228  -0.00368  -0.00598   2.20175
   A108       2.07688   0.00000  -0.00208  -0.00312  -0.00523   2.07165
   A109       2.12587   0.00023  -0.00038  -0.00007  -0.00048   2.12540
   A110       2.11943  -0.00001   0.00051   0.00041   0.00094   2.12037
   A111       2.03775  -0.00022  -0.00011  -0.00035  -0.00045   2.03731
   A112       2.27988  -0.00037  -0.00234  -0.00352  -0.00597   2.27391
   A113       2.13813   0.00021   0.00011   0.00068   0.00073   2.13886
   A114       2.07438  -0.00009   0.00010  -0.00058  -0.00046   2.07391
   A115       2.06908  -0.00012  -0.00062  -0.00027  -0.00089   2.06818
   A116       1.98273  -0.00032   0.00072   0.00014   0.00076   1.98350
   A117       1.90462   0.00005   0.00016   0.00092   0.00108   1.90570
   A118       1.90092   0.00005  -0.00063   0.00018  -0.00040   1.90052
   A119       1.82554   0.00019   0.00001  -0.00069  -0.00069   1.82485
   A120       1.94319   0.00009  -0.00026  -0.00035  -0.00054   1.94266
   A121       1.90429  -0.00004   0.00002  -0.00020  -0.00019   1.90410
   A122       2.10898   0.00004   0.00060  -0.00025  -0.00001   2.10897
   A123       2.03401   0.00034   0.00188   0.00133   0.00341   2.03742
   A124       2.13899  -0.00038  -0.00264  -0.00078  -0.00322   2.13576
   A125       2.11153   0.00029   0.00986   0.00448   0.01402   2.12555
   A126       2.06014   0.00006  -0.00020   0.00019   0.00000   2.06014
   A127       2.16356  -0.00016  -0.00059  -0.00021  -0.00080   2.16276
   A128       2.03923   0.00012   0.00056   0.00052   0.00109   2.04032
   A129       1.91994  -0.00012   0.00044  -0.00034   0.00010   1.92004
   A130       1.89555  -0.00003  -0.00052   0.00035  -0.00017   1.89537
   A131       1.90222   0.00011   0.00028   0.00060   0.00088   1.90310
   A132       1.91291   0.00003   0.00014   0.00000   0.00014   1.91305
   A133       1.92915   0.00003   0.00094  -0.00027   0.00066   1.92981
   A134       1.90365  -0.00002  -0.00131  -0.00033  -0.00164   1.90201
   A135       1.90366  -0.00002  -0.00039   0.00007  -0.00032   1.90334
   A136       1.90696   0.00000   0.00024   0.00002   0.00026   1.90721
   A137       1.97666   0.00002   0.00027   0.00011   0.00037   1.97703
   A138       1.87586   0.00002   0.00003   0.00002   0.00004   1.87591
   A139       1.89277   0.00000  -0.00018  -0.00007  -0.00026   1.89251
   A140       1.90529  -0.00002   0.00002  -0.00013  -0.00012   1.90517
   A141       1.70390  -0.00032  -0.00128  -0.00301  -0.00431   1.69959
   A142       1.55600  -0.00032  -0.00108  -0.00248  -0.00355   1.55246
   A143       1.63920   0.00043  -0.00146   0.00547   0.00397   1.64317
   A144       1.59164   0.00029  -0.00520   0.00072  -0.00445   1.58719
   A145       1.67673  -0.00005  -0.00158  -0.00011  -0.00167   1.67506
   A146       1.54366  -0.00019   0.00064   0.00216   0.00275   1.54642
   A147       1.50855   0.00015   0.00010   0.00091   0.00105   1.50960
   A148       1.46578   0.00013  -0.00250  -0.00299  -0.00544   1.46034
   A149       1.57788  -0.00010   0.00127  -0.00115   0.00007   1.57795
   A150       1.61686  -0.00021   0.00523   0.00005   0.00526   1.62212
   A151       1.47618   0.00033   0.00044  -0.00118  -0.00069   1.47549
   A152       1.49312  -0.00012   0.00678   0.00189   0.00858   1.50170
   A153       3.17827   0.00030   0.00847  -0.00929  -0.00088   3.17739
   A154       3.21246  -0.00017  -0.00118  -0.00210  -0.00326   3.20920
   A155       3.29554  -0.00003  -0.00648  -0.00229  -0.00876   3.28678
   A156       3.19520   0.00011  -0.00254   0.00299   0.00043   3.19563
   A157       3.36857   0.00053  -0.00602  -0.00053  -0.00643   3.36214
   A158       3.02834  -0.00022  -0.00383  -0.00575  -0.00951   3.01883
   A159       3.02991   0.00020   0.00043   0.00165   0.00205   3.03196
   A160       3.22823  -0.00025  -0.00138   0.00227   0.00088   3.22911
    D1        3.10742  -0.00001  -0.00010   0.00042   0.00032   3.10775
    D2        1.00303  -0.00002  -0.00011   0.00041   0.00031   1.00334
    D3       -1.02132   0.00000   0.00021   0.00048   0.00071  -1.02062
    D4        1.01716  -0.00003  -0.00018   0.00014  -0.00006   1.01710
    D5       -1.08723  -0.00004  -0.00019   0.00012  -0.00007  -1.08730
    D6       -3.11159  -0.00001   0.00013   0.00019   0.00032  -3.11126
    D7       -1.09432   0.00004   0.00011   0.00084   0.00095  -1.09337
    D8        3.08448   0.00003   0.00011   0.00083   0.00093   3.08541
    D9        1.06012   0.00005   0.00043   0.00090   0.00133   1.06145
   D10       -2.20543   0.00017   0.00282   0.01557   0.01841  -2.18702
   D11        0.95232   0.00004   0.00440   0.01011   0.01453   0.96685
   D12       -0.08631   0.00021   0.00296   0.01589   0.01885  -0.06746
   D13        3.07144   0.00007   0.00454   0.01043   0.01497   3.08641
   D14        1.92985   0.00023   0.00248   0.01579   0.01827   1.94812
   D15       -1.19559   0.00010   0.00406   0.01033   0.01439  -1.18119
   D16       -3.12884  -0.00005  -0.00054  -0.00080  -0.00134  -3.13018
   D17        0.05007  -0.00015  -0.00163  -0.00624  -0.00787   0.04221
   D18       -0.00127   0.00007  -0.00190   0.00394   0.00203   0.00076
   D19       -3.10555  -0.00003  -0.00300  -0.00150  -0.00449  -3.11004
   D20        3.13393  -0.00010   0.00043  -0.00067  -0.00023   3.13369
   D21       -0.02762   0.00003  -0.00004   0.00159   0.00155  -0.02607
   D22        0.00474  -0.00021   0.00166  -0.00486  -0.00321   0.00153
   D23        3.12637  -0.00008   0.00118  -0.00260  -0.00142   3.12495
   D24       -0.00272   0.00010   0.00144  -0.00153  -0.00009  -0.00280
   D25        3.11347   0.00005  -0.00209  -0.00459  -0.00666   3.10681
   D26        3.10458   0.00020   0.00249   0.00346   0.00595   3.11053
   D27       -0.06242   0.00014  -0.00104   0.00041  -0.00062  -0.06304
   D28       -0.00675   0.00028  -0.00083   0.00416   0.00333  -0.00342
   D29        3.14120   0.00004   0.00061   0.00128   0.00190  -3.14009
   D30       -3.12831   0.00015  -0.00035   0.00190   0.00155  -3.12676
   D31        0.01964  -0.00009   0.00109  -0.00098   0.00011   0.01976
   D32        0.00577  -0.00023  -0.00036  -0.00163  -0.00199   0.00378
   D33       -3.11161  -0.00016   0.00306   0.00133   0.00439  -3.10722
   D34        3.14082   0.00001  -0.00184   0.00134  -0.00051   3.14031
   D35        0.02344   0.00009   0.00157   0.00429   0.00588   0.02931
   D36        2.00358   0.00013   0.00665   0.00763   0.01424   2.01783
   D37       -2.60391   0.00004   0.00491   0.00719   0.01211  -2.59179
   D38        0.45105   0.00029   0.00629   0.00492   0.01124   0.46229
   D39       -1.02633  -0.00007   0.00622   0.00598   0.01219  -1.01414
   D40       -1.16778   0.00006   0.00249   0.00402   0.00647  -1.16131
   D41        0.50792  -0.00003   0.00075   0.00357   0.00434   0.51226
   D42       -2.72031   0.00022   0.00213   0.00131   0.00347  -2.71685
   D43        2.08550  -0.00014   0.00206   0.00236   0.00442   2.08992
   D44        1.06722   0.00001  -0.00175  -0.00099  -0.00275   1.06447
   D45       -3.09451  -0.00002  -0.00162  -0.00159  -0.00321  -3.09772
   D46       -1.04234  -0.00001  -0.00090  -0.00122  -0.00211  -1.04445
   D47       -1.03417   0.00002  -0.00207  -0.00092  -0.00303  -1.03720
   D48        1.08728  -0.00001  -0.00194  -0.00152  -0.00348   1.08380
   D49        3.13945   0.00000  -0.00122  -0.00115  -0.00238   3.13707
   D50       -3.12202   0.00001  -0.00187  -0.00100  -0.00286  -3.12488
   D51       -1.00057  -0.00002  -0.00174  -0.00159  -0.00331  -1.00388
   D52        1.05160  -0.00001  -0.00102  -0.00122  -0.00221   1.04939
   D53       -1.04984  -0.00001   0.00132  -0.00664  -0.00528  -1.05512
   D54        1.07320  -0.00003   0.00148  -0.00758  -0.00609   1.06712
   D55       -3.12916  -0.00001   0.00112  -0.00824  -0.00708  -3.13624
   D56        3.10290   0.00004   0.00100  -0.00587  -0.00485   3.09805
   D57       -1.05725   0.00002   0.00117  -0.00681  -0.00565  -1.06290
   D58        1.02358   0.00003   0.00081  -0.00747  -0.00665   1.01693
   D59        1.07203  -0.00007   0.00079  -0.00695  -0.00614   1.06589
   D60       -3.08811  -0.00009   0.00096  -0.00789  -0.00694  -3.09506
   D61       -1.00729  -0.00007   0.00059  -0.00854  -0.00794  -1.01523
   D62       -0.92760   0.00011   0.01659   0.00975   0.02635  -0.90125
   D63        2.17801  -0.00008   0.01365   0.01206   0.02566   2.20368
   D64       -3.06998   0.00001   0.01593   0.00974   0.02571  -3.04427
   D65        0.03564  -0.00018   0.01299   0.01204   0.02502   0.06066
   D66        1.15678   0.00037   0.01712   0.01285   0.02998   1.18677
   D67       -2.02079   0.00017   0.01418   0.01515   0.02929  -1.99150
   D68        2.97913  -0.00002  -0.00456  -0.00099  -0.00561   2.97352
   D69       -0.12454   0.00020  -0.00143  -0.00339  -0.00485  -0.12939
   D70       -2.99642   0.00006   0.01028  -0.00353   0.00684  -2.98958
   D71        0.10868  -0.00013   0.00732  -0.00115   0.00622   0.11490
   D72        0.08068  -0.00009   0.00021   0.00283   0.00312   0.08380
   D73       -0.04368   0.00012  -0.00133  -0.00064  -0.00193  -0.04561
   D74        2.35386  -0.00009   0.00298  -0.00171   0.00121   2.35507
   D75       -1.03378  -0.00002   0.00102  -0.00109  -0.00007  -1.03385
   D76        1.08632   0.00001   0.00133  -0.00079   0.00054   1.08686
   D77        3.10730   0.00004   0.00105  -0.00082   0.00022   3.10752
   D78       -3.12498  -0.00003   0.00070  -0.00118  -0.00048  -3.12546
   D79       -1.00487   0.00000   0.00101  -0.00087   0.00013  -1.00475
   D80        1.01610   0.00003   0.00072  -0.00091  -0.00019   1.01591
   D81        1.07446  -0.00004   0.00106  -0.00124  -0.00017   1.07429
   D82       -3.08862  -0.00001   0.00137  -0.00094   0.00043  -3.08819
   D83       -1.06765   0.00002   0.00109  -0.00097   0.00012  -1.06753
   D84       -0.17448  -0.00003  -0.01495  -0.01069  -0.02565  -0.20013
   D85        2.93718   0.00009  -0.01352  -0.00620  -0.01973   2.91744
   D86       -2.29318  -0.00008  -0.01519  -0.01117  -0.02636  -2.31954
   D87        0.81848   0.00004  -0.01376  -0.00668  -0.02044   0.79804
   D88        1.96325  -0.00004  -0.01505  -0.01072  -0.02576   1.93749
   D89       -1.20828   0.00009  -0.01362  -0.00622  -0.01984  -1.22812
   D90        3.11514  -0.00013   0.00192  -0.00065   0.00125   3.11639
   D91        0.00761   0.00004   0.00191   0.00193   0.00384   0.01145
   D92       -0.00036  -0.00023   0.00066  -0.00454  -0.00389  -0.00425
   D93       -3.10789  -0.00006   0.00066  -0.00197  -0.00130  -3.10919
   D94       -3.11464   0.00010  -0.00159   0.00052  -0.00105  -3.11569
   D95       -0.00799  -0.00001  -0.00097  -0.00114  -0.00210  -0.01009
   D96        0.00425   0.00020  -0.00052   0.00396   0.00346   0.00771
   D97        3.11089   0.00009   0.00010   0.00231   0.00241   3.11331
   D98       -0.00372   0.00018  -0.00057   0.00351   0.00295  -0.00077
   D99       -2.91164   0.00013   0.00075   0.00077   0.00153  -2.91011
   D100       3.10683   0.00003  -0.00054   0.00119   0.00065   3.10748
   D101       0.19891  -0.00002   0.00078  -0.00155  -0.00077   0.19814
   D102      -0.00682  -0.00010   0.00019  -0.00194  -0.00176  -0.00859
   D103       3.08307  -0.00007   0.00102  -0.00019   0.00082   3.08389
   D104      -3.11342   0.00001  -0.00045  -0.00029  -0.00073  -3.11415
   D105      -0.02352   0.00004   0.00038   0.00146   0.00185  -0.02167
   D106       0.00641  -0.00005   0.00023  -0.00092  -0.00070   0.00571
   D107       2.91279   0.00006  -0.00176   0.00195   0.00017   2.91295
   D108      -3.08385  -0.00007  -0.00059  -0.00269  -0.00328  -3.08713
   D109      -0.17747   0.00004  -0.00259   0.00019  -0.00241  -0.17988
   D110      -0.52499  -0.00014   0.00225   0.00321   0.00549  -0.51950
   D111      -2.09501   0.00023   0.00370   0.00606   0.00975  -2.08526
   D112       1.11121   0.00028   0.00089   0.00907   0.00993   1.12113
   D113       2.72986   0.00008   0.00609   0.00896   0.01500   2.74486
   D114       2.89407  -0.00026   0.00408  -0.00014   0.00398   2.89805
   D115       1.32404   0.00011   0.00553   0.00271   0.00825   1.33229
   D116      -1.75292   0.00016   0.00272   0.00573   0.00842  -1.74450
   D117      -0.13427  -0.00004   0.00792   0.00561   0.01349  -0.12078
   D118      -1.05621   0.00006   0.00088   0.00092   0.00179  -1.05442
   D119       3.10264   0.00003   0.00043   0.00054   0.00097   3.10361
   D120       1.07973   0.00000   0.00059   0.00049   0.00106   1.08079
   D121       1.05295   0.00001   0.00065   0.00035   0.00100   1.05396
   D122      -1.07138  -0.00001   0.00020  -0.00003   0.00018  -1.07120
   D123      -3.09429  -0.00005   0.00035  -0.00008   0.00028  -3.09402
   D124      -3.13725   0.00003   0.00083   0.00070   0.00153  -3.13572
   D125       1.02161   0.00001   0.00038   0.00032   0.00070   1.02231
   D126      -1.00131  -0.00002   0.00053   0.00026   0.00080  -1.00051
   D127       0.46161   0.00005   0.01975   0.01176   0.03152   0.49313
   D128      -2.66959  -0.00010   0.01606   0.00889   0.02495  -2.64464
   D129       2.58314   0.00012   0.02029   0.01236   0.03265   2.61578
   D130      -0.54807  -0.00004   0.01660   0.00948   0.02608  -0.52199
   D131      -1.66635   0.00007   0.01992   0.01190   0.03183  -1.63452
   D132       1.48563  -0.00009   0.01623   0.00902   0.02526   1.51089
   D133      -3.12873   0.00010  -0.00239  -0.00182  -0.00422  -3.13294
   D134       0.00406  -0.00003  -0.00041  -0.00117  -0.00158   0.00248
   D135       0.00390   0.00023   0.00079   0.00065   0.00144   0.00534
   D136       3.13669   0.00010   0.00277   0.00130   0.00408   3.14077
   D137       3.12908  -0.00007   0.00218   0.00148   0.00365   3.13273
   D138       0.01440  -0.00006   0.00234  -0.00039   0.00195   0.01635
   D139      -0.00450  -0.00019  -0.00067  -0.00075  -0.00142  -0.00593
   D140      -3.11918  -0.00019  -0.00051  -0.00262  -0.00312  -3.12230
   D141      -0.00188  -0.00018  -0.00063  -0.00032  -0.00095  -0.00283
   D142       3.06732  -0.00020  -0.00577  -0.00813  -0.01389   3.05343
   D143      -3.13546  -0.00007  -0.00243  -0.00091  -0.00335  -3.13881
   D144      -0.06626  -0.00009  -0.00757  -0.00873  -0.01629  -0.08255
   D145       0.00354   0.00009   0.00031   0.00059   0.00090   0.00444
   D146      -3.10405  -0.00004   0.00170  -0.00103   0.00068  -3.10337
   D147       3.11824   0.00008   0.00013   0.00245   0.00259   3.12083
   D148       0.01065  -0.00005   0.00153   0.00083   0.00237   0.01302
   D149      -0.00103   0.00005   0.00019  -0.00017   0.00002  -0.00101
   D150      -3.07487   0.00008   0.00505   0.00717   0.01223  -3.06264
   D151       3.10686   0.00018  -0.00123   0.00142   0.00019   3.10705
   D152       0.03303   0.00021   0.00363   0.00876   0.01239   0.04542
   D153      -1.53875   0.00021   0.00011  -0.00040  -0.00029  -1.53904
   D154       0.16434  -0.00015  -0.00129  -0.00369  -0.00499   0.15934
   D155       1.66096   0.00003  -0.00130  -0.00310  -0.00436   1.65660
   D156      -3.13029  -0.00008   0.00533  -0.00112   0.00419  -3.12610
   D157       1.51957   0.00018  -0.00583  -0.00941  -0.01524   1.50433
   D158      -3.06053  -0.00017  -0.00723  -0.01270  -0.01994  -3.08047
   D159      -1.56391   0.00000  -0.00724  -0.01211  -0.01931  -1.58321
   D160      -0.07197  -0.00010  -0.00061  -0.01013  -0.01076  -0.08273
   D161      -0.00277  -0.00009  -0.00572   0.00389  -0.00174  -0.00451
   D162      -2.53054   0.00009  -0.00238   0.00641   0.00415  -2.52639
   D163       1.65478  -0.00009  -0.00877  -0.00380  -0.01258   1.64221
   D164      -0.04761   0.00026  -0.00756  -0.00082  -0.00837  -0.05598
   D165      -1.55482   0.00010  -0.00753  -0.00184  -0.00941  -1.56423
   D166      -3.04312   0.00019  -0.01384  -0.00367  -0.01748  -3.06060
   D167      -0.70897  -0.00003  -0.00560  -0.00299  -0.00855  -0.71753
   D168      -2.41136   0.00032  -0.00438  -0.00001  -0.00435  -2.41571
   D169       2.36461   0.00017  -0.00435  -0.00102  -0.00539   2.35922
   D170       0.87631   0.00025  -0.01067  -0.00286  -0.01346   0.86285
   D171       0.80677  -0.00001  -0.01761  -0.00835  -0.02592   0.78084
   D172      -2.35260   0.00000  -0.01639  -0.00851  -0.02485  -2.37745
   D173       0.10672  -0.00006   0.00695   0.00203   0.00902   0.11574
   D174      -3.09652  -0.00002  -0.00094  -0.00127  -0.00216  -3.09868
   D175      -3.01789  -0.00007   0.00577   0.00217   0.00798  -3.00991
   D176       0.06206  -0.00003  -0.00212  -0.00112  -0.00320   0.05886
   D177      -1.16012  -0.00002  -0.00229  -0.00129  -0.00359  -1.16370
   D178       0.88580   0.00000  -0.00234  -0.00122  -0.00357   0.88223
   D179       3.01361  -0.00002  -0.00196  -0.00131  -0.00328   3.01033
   D180       1.96456   0.00000  -0.00113  -0.00144  -0.00256   1.96199
   D181      -2.27271   0.00001  -0.00118  -0.00137  -0.00255  -2.27526
   D182      -0.14490   0.00000  -0.00080  -0.00147  -0.00226  -0.14716
   D183       3.12603  -0.00006   0.00906   0.00451   0.01360   3.13963
   D184       1.44190   0.00002   0.01048   0.00451   0.01499   1.45689
   D185      -1.61644  -0.00023   0.00936   0.00671   0.01608  -1.60036
   D186      -0.14425   0.00011   0.00972   0.00563   0.01545  -0.12880
   D187      -1.48136  -0.00002  -0.00840  -0.00514  -0.01344  -1.49481
   D188       0.54793   0.00005  -0.00784  -0.00531  -0.01314   0.53479
   D189       2.62519   0.00006  -0.00810  -0.00491  -0.01298   2.61221
   D190       1.72169  -0.00006  -0.00055  -0.00184  -0.00231   1.71939
   D191      -2.53220   0.00001   0.00001  -0.00201  -0.00200  -2.53420
   D192      -0.45494   0.00002  -0.00025  -0.00161  -0.00184  -0.45678
   D193       0.83166   0.00013   0.02418   0.01176   0.03588   0.86754
   D194      -2.36131   0.00009   0.02126   0.01827   0.03948  -2.32183
   D195      -1.24353   0.00012   0.02359   0.01101   0.03461  -1.20892
   D196       1.84669   0.00008   0.02068   0.01752   0.03820   1.88489
   D197       2.98537   0.00002   0.02369   0.01183   0.03551   3.02087
   D198      -0.20760  -0.00002   0.02077   0.01834   0.03910  -0.16850
   D199       0.87599  -0.00012  -0.02323  -0.00854  -0.03184   0.84414
   D200      -2.21107  -0.00011  -0.02027  -0.01552  -0.03585  -2.24692
   D201      -0.00430  -0.00003   0.00108  -0.00187  -0.00078  -0.00509
   D202      -2.92379  -0.00013   0.00218  -0.00467  -0.00249  -2.92628
   D203       3.08495  -0.00005  -0.00179   0.00478   0.00298   3.08793
   D204       0.16546  -0.00015  -0.00070   0.00198   0.00127   0.16674
   D205       2.13173   0.00012   0.01368   0.00793   0.02165   2.15337
   D206      -2.59531  -0.00020   0.01258   0.00542   0.01807  -2.57724
   D207       0.49419  -0.00029   0.01464   0.00251   0.01724   0.51143
   D208      -1.13041  -0.00007   0.01009   0.00255   0.01274  -1.11767
   D209      -2.37879   0.00000   0.00525  -0.00719  -0.00195  -2.38074
   D210      -0.28524  -0.00006   0.00537  -0.00718  -0.00182  -0.28705
   D211       1.78674  -0.00004   0.00364  -0.00703  -0.00339   1.78335
   D212       0.98247  -0.00010   0.00641  -0.00993  -0.00351   0.97895
   D213       3.07602  -0.00015   0.00653  -0.00992  -0.00338   3.07264
   D214      -1.13519  -0.00013   0.00481  -0.00976  -0.00495  -1.14014
         Item               Value     Threshold  Converged?
 Maximum Force            0.001025     0.000450     NO 
 RMS     Force            0.000164     0.000300     YES
 Maximum Displacement     0.143943     0.001800     NO 
 RMS     Displacement     0.027896     0.001200     NO 
 Predicted change in Energy=-8.733772D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.106928   -2.692031   -3.420125
      2          6           0       -3.375671   -1.330518   -3.545203
      3          6           0       -2.122404   -1.228886   -2.718771
      4          6           0       -1.710533   -0.310938   -1.762275
      5          7           0       -1.064885   -2.145724   -2.817927
      6          6           0       -0.074480   -1.764908   -1.940635
      7          7           0       -0.433963   -0.652951   -1.286519
      8          6           0       -5.221436   -0.794325   -0.127724
      9          6           0       -5.805450    0.216572    0.882239
     10          6           0       -5.124339    1.606916    0.808970
     11          6           0       -3.635318    1.500173    1.113811
     12          8           0       -3.220175    0.908772    2.162043
     13          8           0       -2.794971    2.018430    0.206463
     14          6           0       -2.206815   -3.878499    3.207593
     15          6           0       -0.799484   -3.628402    3.792060
     16          6           0       -0.014541   -2.585786    3.038730
     17          6           0       -0.212284   -1.953952    1.819976
     18          7           0        1.166846   -2.019262    3.545935
     19          6           0        1.633407   -1.082488    2.655623
     20          7           0        0.817222   -1.025330    1.595668
     21          6           0        4.682510   -3.979746   -1.366754
     22          6           0        5.145884   -2.575000   -1.811043
     23          6           0        4.110835   -1.516270   -1.539855
     24          6           0        3.113255   -1.418048   -0.580218
     25          7           0        3.987614   -0.347559   -2.304354
     26          6           0        2.946332    0.401789   -1.809088
     27          7           0        2.400795   -0.227061   -0.762091
     28          1           0       -5.025610   -2.685307   -4.018365
     29          1           0       -4.378930   -2.895819   -2.378376
     30          1           0       -3.488819   -3.525664   -3.781883
     31          1           0       -4.049893   -0.527842   -3.227589
     32          1           0       -3.143612   -1.139660   -4.604108
     33          1           0       -2.247301    0.540461   -1.373469
     34          1           0       -1.044163   -2.957794   -3.420539
     35          1           0        0.852796   -2.299293   -1.818498
     36          1           0       -4.155112   -0.968791    0.060894
     37          1           0       -5.333622   -0.427755   -1.157965
     38          1           0       -5.741338   -1.759059   -0.055502
     39          1           0       -6.882544    0.340402    0.701471
     40          1           0       -5.686392   -0.172335    1.901078
     41          1           0       -5.256556    2.060441   -0.179536
     42          1           0       -5.583613    2.270379    1.554837
     43          1           0       -2.803543   -2.959033    3.210957
     44          1           0       -2.733738   -4.631288    3.804393
     45          1           0       -2.149795   -4.249488    2.176363
     46          1           0       -0.901217   -3.311416    4.840891
     47          1           0       -0.238933   -4.575727    3.807177
     48          1           0       -1.018916   -2.074643    1.117922
     49          1           0        1.587434   -2.241550    4.439293
     50          1           0        2.494703   -0.453285    2.804302
     51          1           0        4.477250   -4.009279   -0.289772
     52          1           0        3.773094   -4.282998   -1.899004
     53          1           0        5.462738   -4.720671   -1.574332
     54          1           0        5.379160   -2.593392   -2.885601
     55          1           0        6.084288   -2.323673   -1.295204
     56          1           0        2.860595   -2.107048    0.206746
     57          1           0        4.556902   -0.105626   -3.105393
     58          1           0        2.597751    1.334789   -2.217458
     59          8           0       -0.686093    1.211706    1.071676
     60          1           0       -1.079298    0.778132    1.861646
     61          1           0       -1.612721    1.656690    0.568266
     62          6           0        2.992323    2.678695    1.376949
     63          8           0        2.411809    1.568909    1.556692
     64          7           0        2.312105    3.787432    0.945412
     65          6           0        0.853042    3.810284    0.798077
     66          6           0        0.363178    3.280951   -0.555102
     67          8           0        0.781708    2.160986   -1.011912
     68          7           0       -0.561769    4.022689   -1.197948
     69          1           0        0.405163    3.133880    1.537398
     70          1           0        0.494137    4.828749    0.980518
     71          1           0        2.827897    4.643188    0.780322
     72          1           0       -0.881249    4.877068   -0.753205
     73          6           0       -1.330796    3.549461   -2.363376
     74          1           0       -1.378235    4.334771   -3.124928
     75          1           0       -0.833035    2.669791   -2.774898
     76          1           0       -2.338427    3.268563   -2.036663
     77          6           0        4.475940    2.851157    1.650408
     78          1           0        4.656188    2.745402    2.726851
     79          1           0        5.031575    2.055372    1.144218
     80          1           0        4.865339    3.822508    1.327919
     81         27           0        0.808010    0.407577    0.180973
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009678      0.0748613      0.0680897
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5189.0349730886 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34285 LenP2D=  125559.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972    0.007049   -0.002104    0.001679 Ang=   0.86 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7577 S= 0.5039
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44058793     A.U. after   49 cycles
            NFock= 49  Conv=0.69D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7571 S= 0.5036
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7571,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34285 LenP2D=  125559.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000038646   -0.000061513   -0.000169551
      3        6          -0.000016768   -0.000333208    0.000155403
      4        6          -0.000259577    0.000058033   -0.000157379
      5        7          -0.000078746   -0.000143327   -0.000199751
      6        6           0.000264365   -0.000124859    0.000381643
      7        7           0.000556943    0.000851268   -0.000308445
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000028942   -0.000445272   -0.000232018
     10        6          -0.000205233    0.000797072    0.000177032
     11        6          -0.000002100   -0.000389237   -0.000806453
     12        8          -0.000396505    0.000143727    0.000441091
     13        8          -0.000020232    0.000367405    0.000163507
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000044957   -0.000014024   -0.000164832
     16        6          -0.000491644   -0.000245711    0.000546761
     17        6           0.000206552    0.000407629   -0.000228702
     18        7           0.000325703    0.000012636    0.000018553
     19        6           0.000357150    0.000082123   -0.000318624
     20        7          -0.001004179   -0.000216077    0.000733151
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000043496   -0.000017330    0.000095848
     23        6          -0.000597967    0.000462345   -0.000476017
     24        6           0.000710051    0.000138295   -0.000070996
     25        7          -0.000150049   -0.000315041    0.000015755
     26        6           0.000111879   -0.000059861    0.000705930
     27        7          -0.000187307    0.000504085    0.000171062
     28        1           0.000001866   -0.000029979   -0.000031836
     29        1           0.000043206   -0.000021301    0.000003392
     30        1           0.000056036   -0.000080263   -0.000074925
     31        1           0.000001277   -0.000095884    0.000113677
     32        1          -0.000043729    0.000138157    0.000054490
     33        1           0.000098778   -0.000154538   -0.000008168
     34        1           0.000041046   -0.000003456   -0.000030934
     35        1          -0.000014631    0.000099353   -0.000072138
     36        1           0.000042762   -0.000006023   -0.000038502
     37        1           0.000008085   -0.000016706    0.000057691
     38        1           0.000027369    0.000044783    0.000040420
     39        1           0.000023216    0.000065302   -0.000020906
     40        1          -0.000022244    0.000096262    0.000045780
     41        1           0.000053747   -0.000109194    0.000057148
     42        1           0.000096035   -0.000238399    0.000046606
     43        1          -0.000013619   -0.000020370    0.000047018
     44        1           0.000006257   -0.000005230   -0.000003927
     45        1          -0.000012627   -0.000039249    0.000000999
     46        1           0.000019386   -0.000025984   -0.000003920
     47        1           0.000035382   -0.000004884    0.000026234
     48        1          -0.000012607   -0.000007528   -0.000004463
     49        1          -0.000021658   -0.000014607   -0.000015204
     50        1          -0.000005589   -0.000116878   -0.000061207
     51        1          -0.000054876   -0.000000172   -0.000013244
     52        1          -0.000031000    0.000038897   -0.000007865
     53        1          -0.000035098    0.000047663   -0.000011352
     54        1          -0.000009591   -0.000045854   -0.000004305
     55        1          -0.000011483   -0.000010443    0.000013072
     56        1           0.000029533   -0.000030939    0.000125156
     57        1           0.000062244   -0.000083050   -0.000101697
     58        1           0.000117825   -0.000193550   -0.000093229
     59        8           0.000100491   -0.000000717   -0.001071303
     60        1           0.000791493    0.000079315   -0.000271792
     61        1          -0.000326910   -0.000260522    0.000843346
     62        6          -0.000293186    0.000343398    0.000371586
     63        8           0.000585442   -0.000656808   -0.001047537
     64        7          -0.000266387   -0.000113892   -0.000069881
     65        6           0.000054751    0.000108843   -0.000210240
     66        6           0.000214415   -0.000163480    0.000226482
     67        8           0.000156844   -0.000645450    0.000119688
     68        7          -0.000008628    0.000220335   -0.000133830
     69        1           0.000124380   -0.000069613   -0.000088287
     70        1          -0.000024447   -0.000014953   -0.000014010
     71        1           0.000020149    0.000000876    0.000024221
     72        1           0.000139147   -0.000062899    0.000121671
     73        6          -0.000002469    0.000173203   -0.000001252
     74        1          -0.000083453   -0.000066883   -0.000098673
     75        1           0.000101857   -0.000058411    0.000066209
     76        1           0.000061998    0.000002782    0.000046468
     77        6           0.000049485   -0.000074043    0.000068287
     78        1          -0.000015176   -0.000004651   -0.000006957
     79        1           0.000013473    0.000001379    0.000027448
     80        1          -0.000002853    0.000016599    0.000030247
     81       27          -0.001117000    0.000446899    0.000447055
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001117000 RMS     0.000264827

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000966075 RMS     0.000143855
 Search for a local minimum.
 Step number  12 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12
 DE= -1.01D-04 DEPred=-8.73D-05 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 2.09D-01 DXNew= 1.0693D+00 6.2749D-01
 Trust test= 1.16D+00 RLast= 2.09D-01 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00203   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00332   0.00392   0.00433   0.00502   0.00528
     Eigenvalues ---    0.00555   0.00688   0.00719   0.00732   0.00823
     Eigenvalues ---    0.00972   0.01166   0.01224   0.01264   0.01305
     Eigenvalues ---    0.01374   0.01379   0.01406   0.01455   0.01533
     Eigenvalues ---    0.01571   0.01768   0.01784   0.01829   0.01838
     Eigenvalues ---    0.01886   0.01905   0.01927   0.02015   0.02110
     Eigenvalues ---    0.02120   0.02138   0.02168   0.02265   0.02274
     Eigenvalues ---    0.02293   0.02376   0.02626   0.02796   0.02802
     Eigenvalues ---    0.03141   0.03250   0.03630   0.03751   0.04018
     Eigenvalues ---    0.04048   0.04120   0.04206   0.04582   0.04782
     Eigenvalues ---    0.04942   0.05265   0.05337   0.05360   0.05380
     Eigenvalues ---    0.05384   0.05397   0.05431   0.05440   0.05485
     Eigenvalues ---    0.05511   0.05513   0.05539   0.05614   0.05993
     Eigenvalues ---    0.06710   0.06857   0.06890   0.06933   0.07053
     Eigenvalues ---    0.07424   0.07465   0.07579   0.07776   0.08259
     Eigenvalues ---    0.08309   0.09069   0.09235   0.09348   0.09495
     Eigenvalues ---    0.09626   0.09658   0.10123   0.10576   0.11169
     Eigenvalues ---    0.11577   0.11991   0.12353   0.12639   0.12856
     Eigenvalues ---    0.12968   0.13050   0.13935   0.14020   0.14732
     Eigenvalues ---    0.15187   0.15776   0.15956   0.15969   0.15979
     Eigenvalues ---    0.15985   0.15989   0.15989   0.15995   0.15996
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16006
     Eigenvalues ---    0.16015   0.16020   0.16067   0.16079   0.16179
     Eigenvalues ---    0.16571   0.17961   0.18096   0.20409   0.21291
     Eigenvalues ---    0.21852   0.21965   0.22080   0.22369   0.22579
     Eigenvalues ---    0.22745   0.22836   0.23041   0.23257   0.23513
     Eigenvalues ---    0.23612   0.24354   0.24428   0.24600   0.24718
     Eigenvalues ---    0.25013   0.25704   0.25909   0.27394   0.27718
     Eigenvalues ---    0.27853   0.28035   0.28122   0.28191   0.29356
     Eigenvalues ---    0.29587   0.30465   0.30584   0.31437   0.31587
     Eigenvalues ---    0.31714   0.33594   0.33626   0.33641   0.33683
     Eigenvalues ---    0.33693   0.33754   0.33759   0.33761   0.33806
     Eigenvalues ---    0.33860   0.33970   0.33977   0.33982   0.34023
     Eigenvalues ---    0.34044   0.34058   0.34075   0.34093   0.34101
     Eigenvalues ---    0.34131   0.34165   0.34173   0.34174   0.34189
     Eigenvalues ---    0.34225   0.34231   0.34259   0.34284   0.34291
     Eigenvalues ---    0.34601   0.35059   0.35213   0.36023   0.36302
     Eigenvalues ---    0.36307   0.36329   0.36366   0.36403   0.39103
     Eigenvalues ---    0.39522   0.39844   0.42398   0.42579   0.42726
     Eigenvalues ---    0.45095   0.45161   0.45312   0.45491   0.45594
     Eigenvalues ---    0.45606   0.45699   0.46210   0.48680   0.48796
     Eigenvalues ---    0.48990   0.49077   0.49558   0.54801   0.55064
     Eigenvalues ---    0.55241   0.55778   0.56201   0.71366   0.71429
     Eigenvalues ---    0.749811000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-2.37626984D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.43581   -0.29344   -0.41972   -0.25934    0.53669
 Iteration  1 RMS(Cart)=  0.01706154 RMS(Int)=  0.00007940
 Iteration  2 RMS(Cart)=  0.00012018 RMS(Int)=  0.00005032
 Iteration  3 RMS(Cart)=  0.00000067 RMS(Int)=  0.00005032
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00019   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00029   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00013  -0.00001   0.00000   0.00000   6.72650
    X8       -9.88377   0.00002   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00008   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00001   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00009   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00005   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00016  -0.00001   0.00000   0.00000   8.85524
   Y21        7.56513   0.00009   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93005   0.00018   0.00081   0.00012   0.00100   2.93105
    R2        2.07174  -0.00002  -0.00002  -0.00004  -0.00011   2.07163
    R3        2.07074  -0.00002  -0.00007  -0.00002  -0.00006   2.07068
    R4        2.07687  -0.00006  -0.00015  -0.00003  -0.00020   2.07667
    R5        2.84339   0.00010   0.00030  -0.00009   0.00025   2.84365
    R6        2.06987   0.00003  -0.00002   0.00018   0.00016   2.07003
    R7        2.08004   0.00001   0.00011  -0.00001   0.00010   2.08014
    R8        2.62335  -0.00002   0.00052  -0.00027   0.00030   2.62366
    R9        2.65153   0.00009  -0.00004   0.00007   0.00002   2.65155
   R10        2.65434   0.00020   0.00039   0.00026   0.00069   2.65503
   R11        2.03895   0.00007   0.00026   0.00001   0.00027   2.03922
   R12        2.60177  -0.00004   0.00010   0.00001   0.00010   2.60186
   R13        1.91136  -0.00002   0.00003  -0.00003   0.00000   1.91136
   R14        2.53078  -0.00004  -0.00009  -0.00008  -0.00016   2.53062
   R15        2.03558   0.00004   0.00013   0.00004   0.00016   2.03575
   R16        4.14912  -0.00026  -0.00041   0.00711   0.00676   4.15588
   R17        2.91717   0.00002   0.00026   0.00015   0.00033   2.91750
   R18        2.07273   0.00005   0.00011   0.00006   0.00017   2.07290
   R19        2.07729   0.00006   0.00007   0.00014   0.00023   2.07751
   R20        2.07545   0.00003   0.00017  -0.00006   0.00014   2.07559
   R21        2.92898  -0.00033  -0.00181  -0.00023  -0.00207   2.92690
   R22        2.07710  -0.00003  -0.00016   0.00001  -0.00015   2.07696
   R23        2.07307   0.00000  -0.00010  -0.00007  -0.00016   2.07291
   R24        2.87928   0.00004  -0.00012   0.00053   0.00040   2.87968
   R25        2.07036   0.00010   0.00036   0.00000   0.00036   2.07072
   R26        2.07649   0.00006   0.00047  -0.00003   0.00044   2.07693
   R27        2.40589  -0.00023  -0.00017  -0.00061  -0.00077   2.40512
   R28        2.53396   0.00014   0.00004   0.00058   0.00063   2.53460
   R29        4.09276   0.00038   0.00599   0.01060   0.01659   4.10935
   R30        2.43435  -0.00005   0.00202  -0.00612  -0.00412   2.43024
   R31        2.91822  -0.00005  -0.00024  -0.00001  -0.00022   2.91800
   R32        2.07140   0.00002   0.00001   0.00003   0.00005   2.07144
   R33        2.07053   0.00000  -0.00002   0.00000  -0.00006   2.07047
   R34        2.07381  -0.00001  -0.00003   0.00000  -0.00001   2.07381
   R35        2.84759  -0.00009   0.00016  -0.00008   0.00011   2.84770
   R36        2.07945   0.00001   0.00008  -0.00004   0.00003   2.07949
   R37        2.08031   0.00001   0.00009  -0.00001   0.00008   2.08038
   R38        2.62099  -0.00035  -0.00012  -0.00034  -0.00043   2.62056
   R39        2.65497   0.00025   0.00009   0.00028   0.00038   2.65535
   R40        2.65406   0.00003   0.00054  -0.00009   0.00048   2.65454
   R41        2.03363   0.00001   0.00005  -0.00003   0.00001   2.03365
   R42        2.59649  -0.00019  -0.00037  -0.00015  -0.00052   2.59596
   R43        1.91264   0.00000  -0.00001   0.00001   0.00000   1.91264
   R44        2.53035   0.00039   0.00044   0.00025   0.00069   2.53104
   R45        2.03515   0.00007   0.00001   0.00013   0.00013   2.03528
   R46        3.80519  -0.00048  -0.00441  -0.00374  -0.00812   3.79707
   R47        2.91865  -0.00001  -0.00052   0.00015  -0.00041   2.91824
   R48        2.07258   0.00002   0.00005   0.00005   0.00011   2.07270
   R49        2.07206   0.00003   0.00006   0.00007   0.00017   2.07223
   R50        2.07079   0.00000   0.00004  -0.00004  -0.00003   2.07077
   R51        2.84451   0.00000  -0.00032   0.00037   0.00007   2.84458
   R52        2.07821   0.00000   0.00006  -0.00009  -0.00003   2.07818
   R53        2.07857  -0.00001   0.00005  -0.00003   0.00001   2.07859
   R54        2.62238  -0.00049  -0.00068  -0.00006  -0.00070   2.62168
   R55        2.64934   0.00036   0.00036   0.00026   0.00061   2.64996
   R56        2.64503   0.00030   0.00093  -0.00004   0.00093   2.64596
   R57        2.03343  -0.00011  -0.00029   0.00006  -0.00023   2.03320
   R58        2.59869  -0.00027  -0.00045  -0.00007  -0.00054   2.59815
   R59        1.91253  -0.00002  -0.00004   0.00000  -0.00003   1.91250
   R60        2.52776   0.00046   0.00064  -0.00010   0.00054   2.52830
   R61        2.03421   0.00011   0.00003   0.00005   0.00008   2.03430
   R62        3.69783   0.00040   0.00509  -0.00137   0.00376   3.70159
   R63        1.85795   0.00004   0.00025  -0.00046  -0.00023   1.85772
   R64        2.16295   0.00062   0.00006   0.00497   0.00501   2.16796
   R65        3.62134   0.00017  -0.00233   0.00101  -0.00130   3.62004
   R66        2.39103  -0.00017  -0.00016  -0.00028  -0.00052   2.39051
   R67        2.58983   0.00000   0.00032   0.00015   0.00038   2.59021
   R68        2.86942   0.00003  -0.00003   0.00020   0.00018   2.86960
   R69        4.55634   0.00097   0.01146   0.01666   0.02807   4.58441
   R70        2.77159  -0.00039  -0.00056  -0.00012  -0.00071   2.77088
   R71        1.91378   0.00001   0.00001   0.00002   0.00003   1.91380
   R72        2.89767   0.00010   0.00041  -0.00008   0.00038   2.89805
   R73        2.07415  -0.00004  -0.00010  -0.00014  -0.00024   2.07391
   R74        2.06955   0.00002   0.00008   0.00003   0.00011   2.06966
   R75        2.41867  -0.00014  -0.00023   0.00015   0.00004   2.41871
   R76        2.54865  -0.00026  -0.00058   0.00006  -0.00052   2.54813
   R77        4.00787   0.00056   0.00910  -0.00483   0.00435   4.01222
   R78        1.91770  -0.00005  -0.00008  -0.00005  -0.00013   1.91757
   R79        2.78603  -0.00002   0.00038  -0.00012   0.00026   2.78629
   R80        2.06916  -0.00001  -0.00014   0.00000  -0.00014   2.06902
   R81        2.06226   0.00003   0.00017  -0.00004   0.00012   2.06238
   R82        2.07092  -0.00007  -0.00034   0.00014  -0.00020   2.07072
   R83        2.07216   0.00000   0.00007  -0.00004   0.00003   2.07219
   R84        2.06857   0.00002  -0.00002   0.00005   0.00003   2.06860
   R85        2.06936  -0.00001  -0.00003   0.00001  -0.00002   2.06934
    A1        1.92389   0.00001   0.00030  -0.00018   0.00012   1.92401
    A2        1.93592  -0.00004  -0.00030  -0.00015  -0.00049   1.93543
    A3        1.95439  -0.00011  -0.00087  -0.00024  -0.00113   1.95326
    A4        1.88799   0.00003   0.00032   0.00018   0.00051   1.88850
    A5        1.87163   0.00008   0.00095   0.00039   0.00139   1.87302
    A6        1.88753   0.00004  -0.00033   0.00004  -0.00029   1.88724
    A7        1.99087  -0.00011   0.00018  -0.00035  -0.00009   1.99079
    A8        1.90688   0.00006   0.00103   0.00013   0.00115   1.90803
    A9        1.90635  -0.00007  -0.00133  -0.00028  -0.00166   1.90469
   A10        1.87962   0.00007   0.00054   0.00044   0.00096   1.88058
   A11        1.91885   0.00008  -0.00016   0.00004  -0.00013   1.91872
   A12        1.85633  -0.00003  -0.00024   0.00005  -0.00018   1.85615
   A13        2.30530   0.00031   0.00089   0.00052   0.00144   2.30674
   A14        2.14696  -0.00019  -0.00069  -0.00032  -0.00104   2.14593
   A15        1.83087  -0.00013  -0.00017  -0.00020  -0.00038   1.83049
   A16        1.91985  -0.00004  -0.00036   0.00019  -0.00017   1.91968
   A17        2.24268   0.00013   0.00087  -0.00005   0.00081   2.24349
   A18        2.12024  -0.00008  -0.00037  -0.00016  -0.00054   2.11970
   A19        1.89273   0.00024   0.00053   0.00019   0.00073   1.89346
   A20        2.19218  -0.00007  -0.00013  -0.00004  -0.00018   2.19201
   A21        2.19811  -0.00016  -0.00040  -0.00016  -0.00056   2.19755
   A22        1.92601  -0.00020  -0.00049  -0.00008  -0.00054   1.92546
   A23        2.15829   0.00009   0.00037   0.00003   0.00039   2.15868
   A24        2.19888   0.00011   0.00012   0.00005   0.00016   2.19903
   A25        1.85531   0.00013   0.00050  -0.00011   0.00036   1.85567
   A26        2.24320  -0.00054  -0.00265  -0.00100  -0.00358   2.23961
   A27        2.18421   0.00041   0.00207   0.00101   0.00300   2.18721
   A28        1.93847  -0.00007  -0.00047  -0.00032  -0.00076   1.93772
   A29        1.93498   0.00002  -0.00011   0.00022   0.00012   1.93510
   A30        1.93169   0.00010   0.00131  -0.00003   0.00129   1.93299
   A31        1.88960   0.00001   0.00004  -0.00010  -0.00006   1.88954
   A32        1.88512  -0.00002  -0.00044   0.00004  -0.00041   1.88471
   A33        1.88204  -0.00004  -0.00038   0.00019  -0.00022   1.88182
   A34        1.97169  -0.00037  -0.00323  -0.00020  -0.00349   1.96820
   A35        1.91442   0.00009   0.00083  -0.00047   0.00039   1.91481
   A36        1.91177   0.00004  -0.00021   0.00007  -0.00013   1.91165
   A37        1.89841   0.00014   0.00104   0.00044   0.00149   1.89990
   A38        1.89043   0.00018   0.00142   0.00024   0.00168   1.89211
   A39        1.87447  -0.00007   0.00033  -0.00006   0.00026   1.87473
   A40        1.93601   0.00012   0.00034   0.00069   0.00100   1.93702
   A41        1.94008   0.00003   0.00045  -0.00025   0.00022   1.94030
   A42        1.90271   0.00013   0.00334   0.00034   0.00368   1.90640
   A43        1.90441  -0.00010  -0.00221   0.00014  -0.00206   1.90235
   A44        1.89121  -0.00013  -0.00005  -0.00055  -0.00060   1.89062
   A45        1.88815  -0.00006  -0.00193  -0.00041  -0.00236   1.88580
   A46        2.11290   0.00011   0.00090   0.00079   0.00165   2.11455
   A47        2.03756  -0.00020  -0.00169  -0.00054  -0.00226   2.03529
   A48        2.13212   0.00008   0.00066  -0.00038   0.00034   2.13246
   A49        1.80920   0.00012  -0.00056  -0.00047  -0.00094   1.80826
   A50        1.85102   0.00012   0.00161   0.00109   0.00273   1.85375
   A51        1.93811   0.00003   0.00016   0.00002   0.00016   1.93828
   A52        1.92132  -0.00001  -0.00031   0.00017  -0.00013   1.92119
   A53        1.94234   0.00001   0.00015  -0.00004   0.00008   1.94242
   A54        1.88898   0.00000   0.00011   0.00003   0.00016   1.88914
   A55        1.89098  -0.00004  -0.00038  -0.00017  -0.00056   1.89041
   A56        1.88027   0.00001   0.00028  -0.00001   0.00029   1.88056
   A57        1.97966  -0.00007   0.00199  -0.00071   0.00135   1.98101
   A58        1.89984   0.00006  -0.00033   0.00033  -0.00002   1.89982
   A59        1.90697   0.00002  -0.00010   0.00001  -0.00010   1.90687
   A60        1.90217   0.00000  -0.00074  -0.00001  -0.00077   1.90140
   A61        1.91456   0.00000  -0.00101   0.00027  -0.00076   1.91380
   A62        1.85655   0.00000   0.00007   0.00016   0.00024   1.85679
   A63        2.31887   0.00017   0.00287  -0.00003   0.00289   2.32175
   A64        2.13712  -0.00030  -0.00303  -0.00009  -0.00315   2.13398
   A65        1.82701   0.00013   0.00017   0.00010   0.00026   1.82727
   A66        1.91457  -0.00003  -0.00036   0.00005  -0.00031   1.91426
   A67        2.25110   0.00001   0.00056  -0.00001   0.00056   2.25166
   A68        2.11694   0.00002  -0.00029   0.00003  -0.00026   2.11668
   A69        1.90342  -0.00002   0.00028  -0.00012   0.00018   1.90360
   A70        2.18893   0.00000  -0.00014  -0.00003  -0.00017   2.18876
   A71        2.19022   0.00001  -0.00021   0.00017  -0.00005   2.19017
   A72        1.91246  -0.00012  -0.00029   0.00000  -0.00029   1.91217
   A73        2.19006   0.00007   0.00018   0.00032   0.00051   2.19057
   A74        2.17953   0.00005   0.00011  -0.00034  -0.00023   2.17930
   A75        1.86728   0.00004   0.00020  -0.00002   0.00016   1.86744
   A76        2.18874   0.00038   0.00210   0.00142   0.00353   2.19228
   A77        2.20100  -0.00041  -0.00199  -0.00126  -0.00326   2.19774
   A78        1.94240  -0.00001  -0.00008  -0.00005  -0.00012   1.94228
   A79        1.93986   0.00003   0.00034  -0.00006   0.00028   1.94014
   A80        1.92502   0.00009   0.00054   0.00020   0.00077   1.92579
   A81        1.89019  -0.00004  -0.00080   0.00000  -0.00083   1.88936
   A82        1.87660  -0.00002   0.00014  -0.00003   0.00012   1.87672
   A83        1.88765  -0.00005  -0.00018  -0.00007  -0.00026   1.88740
   A84        1.96232  -0.00001   0.00026   0.00039   0.00072   1.96304
   A85        1.90657   0.00006   0.00059  -0.00007   0.00051   1.90708
   A86        1.90591  -0.00001   0.00000  -0.00011  -0.00014   1.90576
   A87        1.91098  -0.00002  -0.00020  -0.00024  -0.00047   1.91051
   A88        1.91925  -0.00001  -0.00072   0.00007  -0.00067   1.91858
   A89        1.85572  -0.00001   0.00007  -0.00006   0.00001   1.85574
   A90        2.30324   0.00010   0.00212   0.00031   0.00249   2.30573
   A91        2.15140  -0.00021  -0.00237  -0.00012  -0.00257   2.14883
   A92        1.82855   0.00011   0.00027  -0.00019   0.00008   1.82862
   A93        1.91377  -0.00003  -0.00034   0.00026  -0.00009   1.91368
   A94        2.25135  -0.00003   0.00022  -0.00012   0.00010   2.25145
   A95        2.11805   0.00006   0.00012  -0.00014  -0.00001   2.11804
   A96        1.90119   0.00008   0.00030  -0.00006   0.00024   1.90143
   A97        2.19129  -0.00001   0.00004  -0.00011  -0.00008   2.19121
   A98        2.19041  -0.00007  -0.00024   0.00020  -0.00005   2.19036
   A99        1.91191  -0.00017  -0.00038   0.00020  -0.00016   1.91175
   A100       2.19059   0.00006  -0.00005  -0.00009  -0.00014   2.19045
   A101       2.18015   0.00011   0.00054  -0.00005   0.00049   2.18064
   A102       1.86935   0.00001   0.00014  -0.00020  -0.00008   1.86926
   A103       2.24935   0.00008  -0.00016   0.00048   0.00042   2.24977
   A104       2.16123  -0.00008  -0.00041  -0.00011  -0.00063   2.16060
   A105       1.77323   0.00032   0.00137   0.00048   0.00177   1.77500
   A106       2.09465  -0.00006   0.00037   0.00103   0.00137   2.09602
   A107       2.20175  -0.00037  -0.00520  -0.00319  -0.00829   2.19346
   A108       2.07165  -0.00018  -0.00056  -0.00307  -0.00363   2.06801
   A109       2.12540   0.00032   0.00058   0.00002   0.00067   2.12606
   A110       2.12037  -0.00004   0.00006   0.00031   0.00034   2.12070
   A111       2.03731  -0.00028  -0.00064  -0.00033  -0.00101   2.03630
   A112       2.27391  -0.00040  -0.00166  -0.00329  -0.00480   2.26910
   A113       2.13886   0.00008   0.00043  -0.00025   0.00036   2.13922
   A114       2.07391  -0.00005  -0.00025  -0.00010  -0.00034   2.07358
   A115       2.06818  -0.00002  -0.00023   0.00029   0.00008   2.06826
   A116       1.98350  -0.00042  -0.00138  -0.00029  -0.00153   1.98197
   A117       1.90570   0.00002  -0.00028   0.00016  -0.00011   1.90559
   A118       1.90052   0.00012   0.00026   0.00017   0.00033   1.90085
   A119       1.82485   0.00027   0.00112   0.00020   0.00133   1.82618
   A120       1.94266   0.00008   0.00027  -0.00019  -0.00001   1.94264
   A121       1.90410  -0.00006   0.00006  -0.00003   0.00005   1.90415
   A122       2.10897   0.00022  -0.00045   0.00059   0.00062   2.10959
   A123       2.03742   0.00011   0.00111   0.00018   0.00105   2.03847
   A124       2.13576  -0.00033  -0.00070  -0.00076  -0.00171   2.13406
   A125       2.12555   0.00007  -0.00082   0.00241   0.00196   2.12752
   A126       2.06014   0.00003   0.00053   0.00003   0.00056   2.06069
   A127       2.16276  -0.00010  -0.00048  -0.00019  -0.00067   2.16209
   A128       2.04032   0.00007   0.00073   0.00009   0.00083   2.04115
   A129       1.92004  -0.00011  -0.00085  -0.00038  -0.00123   1.91881
   A130       1.89537  -0.00001  -0.00017   0.00049   0.00033   1.89570
   A131       1.90310   0.00007   0.00102  -0.00006   0.00097   1.90407
   A132       1.91305   0.00004  -0.00016   0.00039   0.00023   1.91328
   A133       1.92981  -0.00003  -0.00017  -0.00057  -0.00073   1.92907
   A134       1.90201   0.00004   0.00033   0.00014   0.00048   1.90249
   A135       1.90334  -0.00001   0.00005   0.00002   0.00007   1.90341
   A136       1.90721   0.00000  -0.00015   0.00006  -0.00010   1.90712
   A137       1.97703  -0.00001   0.00006  -0.00009  -0.00003   1.97700
   A138       1.87591   0.00002   0.00023  -0.00005   0.00018   1.87609
   A139       1.89251   0.00002   0.00002   0.00011   0.00013   1.89264
   A140       1.90517  -0.00001  -0.00020  -0.00005  -0.00025   1.90492
   A141       1.69959  -0.00030  -0.00165  -0.00158  -0.00322   1.69637
   A142       1.55246  -0.00026  -0.00264  -0.00113  -0.00378   1.54868
   A143       1.64317   0.00033   0.00354   0.00330   0.00694   1.65011
   A144       1.58719   0.00029   0.00475  -0.00006   0.00461   1.59180
   A145       1.67506   0.00002   0.00095  -0.00043   0.00056   1.67562
   A146       1.54642  -0.00024   0.00080  -0.00007   0.00075   1.54717
   A147       1.50960   0.00022  -0.00004   0.00153   0.00145   1.51105
   A148       1.46034   0.00017   0.00054  -0.00162  -0.00117   1.45917
   A149       1.57795  -0.00007  -0.00289   0.00011  -0.00280   1.57516
   A150       1.62212  -0.00021  -0.00139  -0.00050  -0.00189   1.62022
   A151       1.47549   0.00029   0.00083   0.00021   0.00102   1.47652
   A152       1.50170  -0.00021  -0.00306   0.00039  -0.00257   1.49913
   A153       3.17739   0.00015   0.00917  -0.00537   0.00381   3.18120
   A154       3.20920  -0.00009  -0.00168  -0.00005  -0.00177   3.20743
   A155       3.28678  -0.00001   0.00310  -0.00164   0.00140   3.28818
   A156       3.19563   0.00007   0.00090   0.00216   0.00316   3.19879
   A157       3.36214   0.00044  -0.00029  -0.00118  -0.00142   3.36072
   A158       3.01883  -0.00010  -0.00225  -0.00280  -0.00515   3.01368
   A159       3.03196   0.00010   0.00241   0.00048   0.00285   3.03481
   A160       3.22911  -0.00024   0.00178  -0.00033   0.00151   3.23061
    D1        3.10775   0.00002   0.00216   0.00044   0.00259   3.11034
    D2        1.00334  -0.00004   0.00061   0.00001   0.00058   1.00393
    D3       -1.02062   0.00000   0.00107   0.00003   0.00109  -1.01953
    D4        1.01710   0.00001   0.00176   0.00044   0.00220   1.01930
    D5       -1.08730  -0.00005   0.00021   0.00001   0.00019  -1.08711
    D6       -3.11126  -0.00002   0.00067   0.00003   0.00069  -3.11057
    D7       -1.09337   0.00006   0.00299   0.00065   0.00369  -1.08968
    D8        3.08541   0.00000   0.00143   0.00023   0.00168   3.08709
    D9        1.06145   0.00004   0.00190   0.00025   0.00218   1.06364
   D10       -2.18702   0.00005   0.01369   0.00463   0.01828  -2.16874
   D11        0.96685  -0.00001   0.01053   0.00462   0.01513   0.98198
   D12       -0.06746   0.00010   0.01550   0.00489   0.02038  -0.04708
   D13        3.08641   0.00005   0.01234   0.00488   0.01723   3.10364
   D14        1.94812   0.00015   0.01543   0.00522   0.02063   1.96875
   D15       -1.18119   0.00010   0.01227   0.00521   0.01748  -1.16372
   D16       -3.13018  -0.00006  -0.00267  -0.00165  -0.00429  -3.13446
   D17        0.04221  -0.00008  -0.00725  -0.00094  -0.00818   0.03403
   D18        0.00076  -0.00001   0.00007  -0.00164  -0.00156  -0.00080
   D19       -3.11004  -0.00003  -0.00451  -0.00094  -0.00545  -3.11549
   D20        3.13369   0.00000   0.00120   0.00230   0.00349   3.13719
   D21       -0.02607   0.00003   0.00150   0.00117   0.00267  -0.02340
   D22        0.00153  -0.00004  -0.00122   0.00229   0.00107   0.00260
   D23        3.12495  -0.00002  -0.00092   0.00116   0.00024   3.12519
   D24       -0.00280   0.00006   0.00112   0.00037   0.00148  -0.00133
   D25        3.10681   0.00002  -0.00210  -0.00302  -0.00512   3.10168
   D26        3.11053   0.00008   0.00536  -0.00028   0.00507   3.11560
   D27       -0.06304   0.00004   0.00213  -0.00367  -0.00153  -0.06457
   D28       -0.00342   0.00008   0.00200  -0.00219  -0.00018  -0.00360
   D29       -3.14009  -0.00003  -0.00092  -0.00129  -0.00220   3.14090
   D30       -3.12676   0.00006   0.00170  -0.00105   0.00064  -3.12612
   D31        0.01976  -0.00005  -0.00122  -0.00016  -0.00137   0.01838
   D32        0.00378  -0.00009  -0.00190   0.00112  -0.00078   0.00301
   D33       -3.10722  -0.00003   0.00126   0.00441   0.00572  -3.10149
   D34        3.14031   0.00003   0.00111   0.00020   0.00129  -3.14158
   D35        0.02931   0.00009   0.00427   0.00349   0.00779   0.03711
   D36        2.01783   0.00001   0.00287  -0.00282   0.00003   2.01785
   D37       -2.59179  -0.00001   0.00349  -0.00339   0.00014  -2.59166
   D38        0.46229   0.00023   0.00170  -0.00306  -0.00137   0.46091
   D39       -1.01414  -0.00009   0.00047  -0.00330  -0.00282  -1.01696
   D40       -1.16131  -0.00005  -0.00095  -0.00683  -0.00781  -1.16912
   D41        0.51226  -0.00006  -0.00033  -0.00740  -0.00771   0.50456
   D42       -2.71685   0.00017  -0.00212  -0.00707  -0.00921  -2.72606
   D43        2.08992  -0.00014  -0.00335  -0.00732  -0.01067   2.07925
   D44        1.06447   0.00000  -0.00015   0.00045   0.00030   1.06476
   D45       -3.09772   0.00000  -0.00043   0.00053   0.00011  -3.09761
   D46       -1.04445  -0.00001   0.00033   0.00022   0.00057  -1.04388
   D47       -1.03720   0.00003   0.00018   0.00064   0.00079  -1.03641
   D48        1.08380   0.00002  -0.00010   0.00072   0.00060   1.08441
   D49        3.13707   0.00001   0.00066   0.00041   0.00107   3.13814
   D50       -3.12488   0.00000  -0.00014   0.00027   0.00014  -3.12474
   D51       -1.00388  -0.00001  -0.00041   0.00036  -0.00005  -1.00393
   D52        1.04939  -0.00002   0.00035   0.00005   0.00042   1.04980
   D53       -1.05512   0.00001   0.00179  -0.00473  -0.00292  -1.05804
   D54        1.06712  -0.00001  -0.00046  -0.00425  -0.00470   1.06242
   D55       -3.13624   0.00001  -0.00045  -0.00469  -0.00513  -3.14137
   D56        3.09805   0.00004   0.00215  -0.00431  -0.00215   3.09590
   D57       -1.06290   0.00002  -0.00010  -0.00383  -0.00393  -1.06683
   D58        1.01693   0.00005  -0.00009  -0.00427  -0.00436   1.01257
   D59        1.06589  -0.00005   0.00043  -0.00461  -0.00417   1.06172
   D60       -3.09506  -0.00007  -0.00183  -0.00412  -0.00596  -3.10101
   D61       -1.01523  -0.00005  -0.00182  -0.00457  -0.00639  -1.02161
   D62       -0.90125   0.00008   0.00904   0.00708   0.01613  -0.88512
   D63        2.20368  -0.00006   0.00564   0.00309   0.00874   2.21242
   D64       -3.04427   0.00003   0.00974   0.00685   0.01659  -3.02768
   D65        0.06066  -0.00011   0.00634   0.00285   0.00921   0.06986
   D66        1.18677   0.00023   0.01331   0.00757   0.02088   1.20764
   D67       -1.99150   0.00009   0.00991   0.00358   0.01349  -1.97800
   D68        2.97352   0.00001   0.00342  -0.00275   0.00072   2.97424
   D69       -0.12939   0.00017   0.00706   0.00147   0.00857  -0.12082
   D70       -2.98958  -0.00006   0.00256  -0.00038   0.00218  -2.98740
   D71        0.11490  -0.00021  -0.00090  -0.00440  -0.00526   0.10964
   D72        0.08380  -0.00001  -0.00888   0.00061  -0.00832   0.07548
   D73       -0.04561   0.00018  -0.00167   0.00199   0.00029  -0.04531
   D74        2.35507   0.00001  -0.00280  -0.00003  -0.00270   2.35237
   D75       -1.03385   0.00001   0.00033  -0.00043  -0.00008  -1.03393
   D76        1.08686   0.00000   0.00047  -0.00068  -0.00018   1.08668
   D77        3.10752   0.00004   0.00033  -0.00030   0.00004   3.10756
   D78       -3.12546  -0.00001   0.00030  -0.00059  -0.00030  -3.12576
   D79       -1.00475  -0.00001   0.00044  -0.00084  -0.00040  -1.00515
   D80        1.01591   0.00003   0.00029  -0.00046  -0.00018   1.01573
   D81        1.07429  -0.00002   0.00005  -0.00067  -0.00063   1.07366
   D82       -3.08819  -0.00003   0.00019  -0.00091  -0.00073  -3.08892
   D83       -1.06753   0.00001   0.00005  -0.00053  -0.00051  -1.06804
   D84       -0.20013   0.00002   0.00073  -0.00357  -0.00285  -0.20298
   D85        2.91744   0.00004   0.00164  -0.00473  -0.00311   2.91434
   D86       -2.31954  -0.00001   0.00035  -0.00351  -0.00316  -2.32270
   D87        0.79804   0.00002   0.00126  -0.00468  -0.00343   0.79461
   D88        1.93749   0.00000   0.00125  -0.00385  -0.00259   1.93490
   D89       -1.22812   0.00002   0.00216  -0.00501  -0.00285  -1.23098
   D90        3.11639  -0.00004  -0.00152   0.00197   0.00045   3.11684
   D91        0.01145   0.00002   0.00129  -0.00032   0.00098   0.01243
   D92       -0.00425  -0.00005  -0.00226   0.00299   0.00072  -0.00353
   D93       -3.10919   0.00000   0.00055   0.00070   0.00126  -3.10794
   D94       -3.11569   0.00003   0.00116  -0.00151  -0.00034  -3.11602
   D95       -0.01009  -0.00002  -0.00066  -0.00078  -0.00142  -0.01151
   D96        0.00771   0.00004   0.00191  -0.00240  -0.00049   0.00722
   D97        3.11331   0.00000   0.00010  -0.00166  -0.00157   3.11174
   D98       -0.00077   0.00004   0.00182  -0.00251  -0.00070  -0.00147
   D99       -2.91011   0.00006   0.00080  -0.00285  -0.00203  -2.91214
   D100       3.10748  -0.00001  -0.00073  -0.00043  -0.00116   3.10632
   D101       0.19814   0.00001  -0.00175  -0.00077  -0.00250   0.19565
   D102      -0.00859  -0.00002  -0.00085   0.00093   0.00007  -0.00851
   D103       3.08389  -0.00004  -0.00069   0.00046  -0.00023   3.08366
   D104      -3.11415   0.00003   0.00096   0.00020   0.00116  -3.11299
   D105      -0.02167   0.00000   0.00113  -0.00027   0.00086  -0.02081
   D106       0.00571  -0.00001  -0.00057   0.00094   0.00037   0.00609
   D107       2.91295   0.00010   0.00113   0.00174   0.00288   2.91583
   D108      -3.08713   0.00001  -0.00074   0.00139   0.00065  -3.08648
   D109      -0.17988   0.00013   0.00096   0.00218   0.00315  -0.17673
   D110      -0.51950  -0.00010   0.00323  -0.00140   0.00177  -0.51773
   D111      -2.08526   0.00019   0.00595  -0.00003   0.00586  -2.07939
   D112       1.12113   0.00020   0.00693   0.00194   0.00891   1.13004
   D113       2.74486   0.00000   0.00548   0.00140   0.00692   2.75178
   D114       2.89805  -0.00016   0.00161  -0.00206  -0.00050   2.89754
   D115       1.33229   0.00012   0.00433  -0.00069   0.00359   1.33588
   D116      -1.74450   0.00014   0.00531   0.00128   0.00663  -1.73787
   D117      -0.12078  -0.00007   0.00386   0.00074   0.00465  -0.11613
   D118      -1.05442   0.00004   0.00350   0.00009   0.00361  -1.05080
   D119       3.10361   0.00003   0.00317   0.00019   0.00337   3.10698
   D120       1.08079   0.00001   0.00276   0.00036   0.00315   1.08394
   D121       1.05396   0.00000   0.00266   0.00002   0.00267   1.05662
   D122      -1.07120   0.00000   0.00233   0.00012   0.00242  -1.06878
   D123      -3.09402  -0.00002   0.00192   0.00029   0.00220  -3.09182
   D124      -3.13572   0.00001   0.00302   0.00002   0.00303  -3.13269
   D125       1.02231   0.00001   0.00268   0.00012   0.00279   1.02509
   D126      -1.00051  -0.00001   0.00228   0.00030   0.00257  -0.99794
   D127       0.49313   0.00000   0.00038   0.00505   0.00542   0.49855
   D128      -2.64464  -0.00008  -0.00351   0.00436   0.00083  -2.64381
   D129       2.61578   0.00005   0.00116   0.00506   0.00622   2.62201
   D130      -0.52199  -0.00003  -0.00273   0.00436   0.00163  -0.52036
   D131      -1.63452   0.00002   0.00071   0.00488   0.00559  -1.62893
   D132       1.51089  -0.00006  -0.00318   0.00418   0.00099   1.51188
   D133      -3.13294   0.00001  -0.00205  -0.00061  -0.00272  -3.13566
   D134       0.00248  -0.00005  -0.00140  -0.00113  -0.00254  -0.00006
   D135       0.00534   0.00008   0.00129  -0.00001   0.00125   0.00660
   D136       3.14077   0.00002   0.00195  -0.00053   0.00143  -3.14099
   D137       3.13273  -0.00002   0.00192   0.00045   0.00239   3.13512
   D138       0.01635  -0.00006  -0.00221  -0.00080  -0.00301   0.01334
   D139      -0.00593  -0.00008  -0.00108  -0.00009  -0.00114  -0.00707
   D140      -3.12230  -0.00012  -0.00521  -0.00134  -0.00654  -3.12884
   D141      -0.00283  -0.00005  -0.00105   0.00011  -0.00092  -0.00375
   D142       3.05343   0.00001  -0.00707   0.00240  -0.00465   3.04878
   D143      -3.13881   0.00000  -0.00165   0.00058  -0.00108  -3.13989
   D144      -0.08255   0.00006  -0.00767   0.00287  -0.00481  -0.08736
   D145       0.00444   0.00005   0.00047   0.00016   0.00062   0.00506
   D146      -3.10337  -0.00009  -0.00445  -0.00166  -0.00612  -3.10949
   D147       3.12083   0.00009   0.00460   0.00140   0.00601   3.12684
   D148       0.01302  -0.00005  -0.00032  -0.00042  -0.00073   0.01229
   D149      -0.00101   0.00000   0.00035  -0.00016   0.00017  -0.00084
   D150      -3.06264  -0.00006   0.00599  -0.00234   0.00360  -3.05904
   D151       3.10705   0.00014   0.00519   0.00165   0.00685   3.11390
   D152       0.04542   0.00008   0.01083  -0.00054   0.01028   0.05570
   D153      -1.53904   0.00014   0.00205  -0.00116   0.00087  -1.53817
   D154       0.15934  -0.00019   0.00012  -0.00287  -0.00276   0.15658
   D155       1.65660   0.00005   0.00006  -0.00145  -0.00150   1.65511
   D156      -3.12610  -0.00015  -0.00273  -0.00109  -0.00378  -3.12988
   D157       1.50433   0.00021  -0.00487   0.00148  -0.00339   1.50094
   D158      -3.08047  -0.00012  -0.00680  -0.00023  -0.00702  -3.08749
   D159      -1.58321   0.00011  -0.00686   0.00119  -0.00575  -1.58896
   D160      -0.08273  -0.00008  -0.00965   0.00155  -0.00804  -0.09077
   D161      -0.00451  -0.00009   0.00060   0.00139   0.00193  -0.00258
   D162      -2.52639   0.00017   0.00695   0.00479   0.01164  -2.51475
   D163       1.64221  -0.00006   0.00265  -0.00184   0.00082   1.64303
   D164      -0.05598   0.00027   0.00431  -0.00020   0.00410  -0.05188
   D165      -1.56423   0.00006   0.00425  -0.00174   0.00256  -1.56167
   D166      -3.06060   0.00023   0.00716  -0.00220   0.00490  -3.05571
   D167      -0.71753  -0.00003   0.00743   0.00049   0.00793  -0.70960
   D168      -2.41571   0.00029   0.00910   0.00213   0.01120  -2.40451
   D169       2.35922   0.00008   0.00904   0.00059   0.00966   2.36888
   D170       0.86285   0.00025   0.01194   0.00013   0.01200   0.87485
   D171       0.78084   0.00017   0.00243   0.00002   0.00243   0.78327
   D172      -2.37745   0.00017   0.00245   0.00000   0.00242  -2.37503
   D173       0.11574  -0.00009  -0.00356   0.00039  -0.00320   0.11254
   D174      -3.09868  -0.00004  -0.00113  -0.00046  -0.00163  -3.10031
   D175      -3.00991  -0.00009  -0.00358   0.00039  -0.00320  -3.01311
   D176       0.05886  -0.00003  -0.00115  -0.00045  -0.00163   0.05722
   D177      -1.16370  -0.00001  -0.00050  -0.00134  -0.00183  -1.16554
   D178       0.88223   0.00001  -0.00028  -0.00135  -0.00163   0.88060
   D179       3.01033  -0.00002  -0.00061  -0.00143  -0.00204   3.00830
   D180       1.96199  -0.00001  -0.00047  -0.00135  -0.00183   1.96017
   D181      -2.27526   0.00001  -0.00025  -0.00136  -0.00162  -2.27688
   D182      -0.14716  -0.00002  -0.00058  -0.00145  -0.00203  -0.14918
   D183       3.13963  -0.00002  -0.00083  -0.00201  -0.00282   3.13681
   D184       1.45689   0.00000  -0.00174  -0.00151  -0.00329   1.45360
   D185      -1.60036  -0.00023   0.00008  -0.00197  -0.00187  -1.60224
   D186      -0.12880   0.00007   0.00103  -0.00169  -0.00085  -0.12965
   D187      -1.49481  -0.00005  -0.00001  -0.00382  -0.00394  -1.49875
   D188       0.53479   0.00004   0.00037  -0.00364  -0.00328   0.53152
   D189       2.61221   0.00005   0.00044  -0.00349  -0.00308   2.60913
   D190       1.71939  -0.00010  -0.00244  -0.00297  -0.00549   1.71389
   D191      -2.53420  -0.00001  -0.00205  -0.00279  -0.00483  -2.53903
   D192      -0.45678   0.00000  -0.00199  -0.00263  -0.00463  -0.46142
   D193       0.86754   0.00008   0.00110   0.00547   0.00669   0.87423
   D194      -2.32183   0.00003   0.00028   0.00541   0.00579  -2.31604
   D195      -1.20892   0.00012   0.00147   0.00531   0.00679  -1.20213
   D196       1.88489   0.00006   0.00065   0.00525   0.00589   1.89079
   D197       3.02087  -0.00001   0.00060   0.00532   0.00597   3.02684
   D198      -0.16850  -0.00006  -0.00021   0.00526   0.00507  -0.16343
   D199       0.84414  -0.00004   0.00124  -0.00388  -0.00251   0.84164
   D200      -2.24692   0.00001   0.00208  -0.00384  -0.00164  -2.24856
   D201      -0.00509  -0.00001   0.00040   0.00129   0.00168  -0.00341
   D202      -2.92628  -0.00007  -0.00399   0.00167  -0.00234  -2.92862
   D203       3.08793  -0.00004  -0.00044   0.00127   0.00084   3.08877
   D204       0.16674  -0.00011  -0.00484   0.00165  -0.00318   0.16356
   D205       2.15337   0.00009  -0.00001   0.00634   0.00625   2.15962
   D206      -2.57724  -0.00016  -0.00277   0.00521   0.00244  -2.57480
   D207       0.51143  -0.00021  -0.00317   0.00302  -0.00030   0.51113
   D208      -1.11767   0.00000  -0.00196   0.00358   0.00143  -1.11624
   D209      -2.38074  -0.00007  -0.00990  -0.00946  -0.01936  -2.40010
   D210      -0.28705  -0.00010  -0.01071  -0.00891  -0.01961  -0.30667
   D211       1.78335  -0.00001  -0.00981  -0.00849  -0.01830   1.76505
   D212       0.97895  -0.00013  -0.01422  -0.00908  -0.02330   0.95565
   D213       3.07264  -0.00016  -0.01503  -0.00853  -0.02356   3.04908
   D214      -1.14014  -0.00007  -0.01414  -0.00810  -0.02224  -1.16238
         Item               Value     Threshold  Converged?
 Maximum Force            0.000966     0.000450     NO 
 RMS     Force            0.000144     0.000300     YES
 Maximum Displacement     0.103481     0.001800     NO 
 RMS     Displacement     0.017023     0.001200     NO 
 Predicted change in Energy=-2.113969D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.120868   -2.680686   -3.410019
      2          6           0       -3.378985   -1.325650   -3.548708
      3          6           0       -2.125352   -1.225110   -2.722455
      4          6           0       -1.713346   -0.311838   -1.761319
      5          7           0       -1.067988   -2.141747   -2.825192
      6          6           0       -0.078018   -1.766773   -1.944816
      7          7           0       -0.437668   -0.658202   -1.285245
      8          6           0       -5.225292   -0.785992   -0.112491
      9          6           0       -5.810904    0.240092    0.881370
     10          6           0       -5.121107    1.623866    0.790360
     11          6           0       -3.634618    1.514494    1.107441
     12          8           0       -3.227300    0.923752    2.158617
     13          8           0       -2.787743    2.023534    0.200449
     14          6           0       -2.215386   -3.885512    3.212844
     15          6           0       -0.806369   -3.632271    3.791553
     16          6           0       -0.025361   -2.587867    3.036497
     17          6           0       -0.222987   -1.955548    1.818235
     18          7           0        1.154576   -2.019658    3.545741
     19          6           0        1.621014   -1.081830    2.656903
     20          7           0        0.805888   -1.025437    1.595634
     21          6           0        4.667450   -3.998480   -1.370986
     22          6           0        5.130238   -2.593916   -1.815716
     23          6           0        4.097095   -1.534040   -1.541538
     24          6           0        3.105022   -1.429293   -0.577423
     25          7           0        3.975307   -0.366241   -2.308251
     26          6           0        2.939188    0.388273   -1.810797
     27          7           0        2.395723   -0.235884   -0.759557
     28          1           0       -5.037758   -2.674250   -4.010896
     29          1           0       -4.396720   -2.870137   -2.366612
     30          1           0       -3.506629   -3.522215   -3.759558
     31          1           0       -4.047110   -0.513580   -3.241984
     32          1           0       -3.144305   -1.149799   -4.609686
     33          1           0       -2.247421    0.540922   -1.371400
     34          1           0       -1.047180   -2.950887   -3.431733
     35          1           0        0.848072   -2.303503   -1.823200
     36          1           0       -4.160743   -0.961913    0.085104
     37          1           0       -5.329554   -0.431856   -1.148028
     38          1           0       -5.748721   -1.748245   -0.032006
     39          1           0       -6.886389    0.366242    0.693250
     40          1           0       -5.698714   -0.136218    1.905611
     41          1           0       -5.241825    2.061403   -0.206998
     42          1           0       -5.580645    2.306027    1.519352
     43          1           0       -2.814422   -2.967532    3.218862
     44          1           0       -2.737856   -4.639873    3.811513
     45          1           0       -2.161833   -4.255541    2.181087
     46          1           0       -0.904579   -3.315647    4.840849
     47          1           0       -0.243570   -4.578350    3.804003
     48          1           0       -1.028951   -2.076029    1.115365
     49          1           0        1.573644   -2.241206    4.439998
     50          1           0        2.480994   -0.451022    2.806903
     51          1           0        4.461634   -4.027419   -0.294034
     52          1           0        3.757880   -4.302407   -1.902769
     53          1           0        5.447464   -4.739782   -1.577953
     54          1           0        5.360941   -2.611360   -2.890827
     55          1           0        6.069925   -2.343274   -1.301868
     56          1           0        2.853948   -2.114727    0.212992
     57          1           0        4.545250   -0.126261   -3.109389
     58          1           0        2.596300    1.324398   -2.216947
     59          8           0       -0.681942    1.220364    1.078023
     60          1           0       -1.075922    0.792262    1.870439
     61          1           0       -1.609255    1.661996    0.566949
     62          6           0        3.010152    2.672300    1.380238
     63          8           0        2.425315    1.566326    1.567382
     64          7           0        2.334040    3.782903    0.946417
     65          6           0        0.875286    3.812137    0.800880
     66          6           0        0.383719    3.285944   -0.553135
     67          8           0        0.792199    2.161590   -1.008310
     68          7           0       -0.533073    4.034163   -1.199564
     69          1           0        0.425527    3.137392    1.540387
     70          1           0        0.520674    4.832054    0.983968
     71          1           0        2.853803    4.635415    0.776963
     72          1           0       -0.845874    4.892677   -0.758204
     73          6           0       -1.300377    3.565560   -2.368168
     74          1           0       -1.355268    4.358473   -3.121189
     75          1           0       -0.796017    2.694252   -2.789499
     76          1           0       -2.305444    3.273731   -2.043504
     77          6           0        4.495741    2.839517    1.646676
     78          1           0        4.679902    2.739813    2.723050
     79          1           0        5.045529    2.037967    1.143172
     80          1           0        4.888400    3.806857    1.316218
     81         27           0        0.804273    0.405670    0.185205
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1007548      0.0748487      0.0680106
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5186.3936224776 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34285 LenP2D=  125490.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000143    0.000023    0.001888 Ang=   0.22 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7571 S= 0.5036
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44067717     A.U. after   41 cycles
            NFock= 41  Conv=0.43D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7573 S= 0.5036
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7573,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34285 LenP2D=  125490.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000091356   -0.000050370    0.000057855
      3        6           0.000014685   -0.000354337    0.000061364
      4        6          -0.000140510    0.000145157   -0.000069004
      5        7          -0.000030133    0.000178631   -0.000193247
      6        6           0.000022794   -0.000120365    0.000291863
      7        7           0.000315708    0.000109333   -0.000316258
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000060372   -0.000116915   -0.000024211
     10        6          -0.000101852   -0.000149965   -0.000092961
     11        6           0.000055117    0.000441950   -0.000013125
     12        8          -0.000318590   -0.000228719    0.000168689
     13        8           0.000359890    0.000168815    0.000006674
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000060    0.000003437   -0.000047791
     16        6          -0.000328509   -0.000196329    0.000072344
     17        6           0.000265635    0.000253893   -0.000039716
     18        7           0.000300062   -0.000020498    0.000117609
     19        6           0.000223939    0.000056898   -0.000117702
     20        7          -0.000754447   -0.000029376    0.000204670
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000034393    0.000016398   -0.000020150
     23        6          -0.000093364    0.000071591   -0.000165840
     24        6           0.000317608   -0.000083087   -0.000008429
     25        7          -0.000079979   -0.000203649   -0.000027278
     26        6           0.000201357   -0.000054465    0.000171915
     27        7          -0.000218366    0.000496191    0.000091523
     28        1          -0.000008919   -0.000009719   -0.000001307
     29        1           0.000005543   -0.000004909    0.000014073
     30        1           0.000012278   -0.000026105   -0.000011910
     31        1           0.000005028    0.000011266    0.000040602
     32        1          -0.000020293    0.000026239    0.000012409
     33        1           0.000024171   -0.000010125   -0.000035765
     34        1           0.000012345    0.000016516   -0.000019595
     35        1          -0.000042378    0.000044760   -0.000006183
     36        1           0.000004335   -0.000018492   -0.000014493
     37        1           0.000007331   -0.000010217   -0.000008586
     38        1          -0.000000528   -0.000017033   -0.000010047
     39        1           0.000001580    0.000006376   -0.000003526
     40        1          -0.000007017    0.000040133   -0.000000585
     41        1           0.000005859   -0.000017861    0.000001036
     42        1          -0.000020790    0.000010540    0.000002189
     43        1          -0.000009371   -0.000007692    0.000009309
     44        1          -0.000018093    0.000003307    0.000010997
     45        1          -0.000003775   -0.000000851   -0.000003488
     46        1           0.000010757    0.000011925    0.000002374
     47        1          -0.000003194   -0.000008913   -0.000001830
     48        1           0.000008756    0.000039395    0.000003351
     49        1          -0.000006486    0.000014638    0.000002027
     50        1          -0.000012308   -0.000107114   -0.000022295
     51        1           0.000004847    0.000001886   -0.000003337
     52        1           0.000010350   -0.000000481    0.000003474
     53        1          -0.000002898    0.000011296   -0.000005348
     54        1          -0.000009189   -0.000000284   -0.000002887
     55        1           0.000002038    0.000002902    0.000018963
     56        1          -0.000050684    0.000061560    0.000099663
     57        1          -0.000000548   -0.000004685   -0.000002704
     58        1          -0.000045736   -0.000023454    0.000002027
     59        8          -0.000218312   -0.000212612   -0.000572859
     60        1           0.000753342    0.000141353   -0.000145707
     61        1          -0.000480431   -0.000358352    0.000404653
     62        6          -0.000069940    0.000190498    0.000317077
     63        8           0.000299088   -0.000473148   -0.000882154
     64        7          -0.000076582   -0.000120767   -0.000120107
     65        6           0.000037989    0.000068593    0.000000691
     66        6          -0.000125580    0.000238840   -0.000007851
     67        8           0.000251359   -0.000148290   -0.000200382
     68        7          -0.000091043   -0.000024160   -0.000041729
     69        1           0.000011895    0.000004354   -0.000006230
     70        1          -0.000044791    0.000011243   -0.000000341
     71        1           0.000018186    0.000018699    0.000038338
     72        1           0.000089559   -0.000086546    0.000093592
     73        6           0.000082265    0.000083130    0.000006951
     74        1          -0.000073969   -0.000046143   -0.000054741
     75        1           0.000033850   -0.000043208    0.000036361
     76        1          -0.000029340    0.000056216   -0.000048037
     77        6           0.000067089   -0.000033181    0.000058693
     78        1           0.000000985    0.000002338    0.000008278
     79        1           0.000003761    0.000009729    0.000001748
     80        1          -0.000002501    0.000000174    0.000016170
     81       27          -0.000449125    0.000209034    0.000931156
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000931156 RMS     0.000170812

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000733522 RMS     0.000084279
 Search for a local minimum.
 Step number  13 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
 DE= -8.92D-05 DEPred=-2.11D-05 R= 4.22D+00
 TightC=F SS=  1.41D+00  RLast= 1.05D-01 DXNew= 1.0693D+00 3.1394D-01
 Trust test= 4.22D+00 RLast= 1.05D-01 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00193   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00339   0.00384   0.00412   0.00501   0.00528
     Eigenvalues ---    0.00535   0.00595   0.00719   0.00738   0.00828
     Eigenvalues ---    0.00972   0.01137   0.01230   0.01270   0.01297
     Eigenvalues ---    0.01374   0.01404   0.01406   0.01453   0.01530
     Eigenvalues ---    0.01564   0.01705   0.01787   0.01830   0.01838
     Eigenvalues ---    0.01890   0.01926   0.01955   0.01984   0.02107
     Eigenvalues ---    0.02119   0.02137   0.02208   0.02248   0.02277
     Eigenvalues ---    0.02297   0.02371   0.02639   0.02790   0.02832
     Eigenvalues ---    0.03124   0.03240   0.03631   0.03704   0.03812
     Eigenvalues ---    0.04019   0.04122   0.04214   0.04570   0.04627
     Eigenvalues ---    0.04811   0.05268   0.05338   0.05359   0.05376
     Eigenvalues ---    0.05385   0.05397   0.05402   0.05436   0.05477
     Eigenvalues ---    0.05507   0.05512   0.05535   0.05550   0.05768
     Eigenvalues ---    0.06327   0.06783   0.06861   0.06892   0.07037
     Eigenvalues ---    0.07428   0.07464   0.07523   0.07678   0.08250
     Eigenvalues ---    0.08401   0.09079   0.09203   0.09361   0.09499
     Eigenvalues ---    0.09619   0.09745   0.10110   0.10376   0.10801
     Eigenvalues ---    0.11537   0.11842   0.12282   0.12631   0.12852
     Eigenvalues ---    0.12967   0.13051   0.13597   0.14055   0.14908
     Eigenvalues ---    0.15182   0.15785   0.15939   0.15970   0.15979
     Eigenvalues ---    0.15988   0.15988   0.15992   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16004   0.16012
     Eigenvalues ---    0.16015   0.16019   0.16060   0.16068   0.16159
     Eigenvalues ---    0.16650   0.17538   0.18153   0.20285   0.21364
     Eigenvalues ---    0.21542   0.21911   0.22093   0.22410   0.22544
     Eigenvalues ---    0.22747   0.22840   0.23060   0.23273   0.23477
     Eigenvalues ---    0.23587   0.24343   0.24417   0.24659   0.24874
     Eigenvalues ---    0.25014   0.25163   0.26870   0.27372   0.27745
     Eigenvalues ---    0.27962   0.28106   0.28171   0.28317   0.29411
     Eigenvalues ---    0.30189   0.30237   0.30718   0.31433   0.31567
     Eigenvalues ---    0.31762   0.33594   0.33626   0.33641   0.33683
     Eigenvalues ---    0.33693   0.33753   0.33760   0.33766   0.33803
     Eigenvalues ---    0.33860   0.33970   0.33978   0.33982   0.34024
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34125   0.34165   0.34173   0.34174   0.34220
     Eigenvalues ---    0.34228   0.34247   0.34259   0.34283   0.34341
     Eigenvalues ---    0.34603   0.35050   0.35198   0.36021   0.36298
     Eigenvalues ---    0.36309   0.36328   0.36361   0.36372   0.39120
     Eigenvalues ---    0.39517   0.39839   0.42391   0.42562   0.42722
     Eigenvalues ---    0.45088   0.45161   0.45231   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45695   0.45740   0.48689   0.48729
     Eigenvalues ---    0.48994   0.49086   0.49215   0.54823   0.54968
     Eigenvalues ---    0.55336   0.55666   0.55825   0.71326   0.71435
     Eigenvalues ---    0.749191000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.36643159D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22250    0.33091   -0.76847   -0.06982    0.28488
 Iteration  1 RMS(Cart)=  0.01662804 RMS(Int)=  0.00008326
 Iteration  2 RMS(Cart)=  0.00014709 RMS(Int)=  0.00002737
 New curvilinear step failed, DQL= 4.14D-06 SP=-2.08D-03.
 ITry= 1 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 6.36D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01620755 RMS(Int)=  0.00007913
 Iteration  2 RMS(Cart)=  0.00013923 RMS(Int)=  0.00002746
 New curvilinear step failed, DQL= 4.03D-06 SP=-1.96D-03.
 ITry= 2 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 6.36D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01580963 RMS(Int)=  0.00007539
 Iteration  2 RMS(Cart)=  0.00013197 RMS(Int)=  0.00002756
 Iteration  3 RMS(Cart)=  0.00000034 RMS(Int)=  0.00002756
 ITry= 3 IFail=0 DXMaxC= 9.97D-02 DCOld= 1.00D+10 DXMaxT= 6.36D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00002   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00009   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00004  -0.00001   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00008   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00003   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00002   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00001   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00003   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00003  -0.00001   0.00000   0.00000   8.85524
   Y21        7.56513   0.00001   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00002   0.00000   0.00000   0.00000   2.81228
    R1        2.93105   0.00005   0.00071   0.00012   0.00086   2.93191
    R2        2.07163   0.00001  -0.00004   0.00003  -0.00005   2.07158
    R3        2.07068  -0.00002  -0.00004  -0.00007  -0.00009   2.07060
    R4        2.07667  -0.00002  -0.00013  -0.00003  -0.00017   2.07650
    R5        2.84365  -0.00001   0.00014  -0.00006   0.00012   2.84376
    R6        2.07003  -0.00002   0.00002   0.00006   0.00007   2.07010
    R7        2.08014   0.00000   0.00013  -0.00005   0.00009   2.08022
    R8        2.62366  -0.00006   0.00048  -0.00024   0.00032   2.62397
    R9        2.65155   0.00007  -0.00012   0.00025   0.00007   2.65162
   R10        2.65503   0.00006   0.00038   0.00004   0.00043   2.65546
   R11        2.03922   0.00001   0.00016   0.00002   0.00018   2.03940
   R12        2.60186  -0.00011   0.00023   0.00000   0.00022   2.60208
   R13        1.91136   0.00000   0.00004  -0.00003   0.00002   1.91138
   R14        2.53062   0.00004  -0.00014  -0.00009  -0.00021   2.53041
   R15        2.03575  -0.00001   0.00012   0.00005   0.00016   2.03591
   R16        4.15588  -0.00027   0.00804   0.00494   0.01202   4.16790
   R17        2.91750   0.00002   0.00032   0.00008   0.00034   2.91784
   R18        2.07290   0.00000   0.00007   0.00006   0.00011   2.07300
   R19        2.07751   0.00000   0.00007   0.00005   0.00012   2.07763
   R20        2.07559  -0.00001   0.00012  -0.00009   0.00007   2.07567
   R21        2.92690  -0.00006  -0.00153  -0.00027  -0.00178   2.92512
   R22        2.07696   0.00000  -0.00014   0.00004  -0.00011   2.07684
   R23        2.07291   0.00002  -0.00015   0.00001  -0.00014   2.07277
   R24        2.87968   0.00004   0.00010   0.00014   0.00019   2.87987
   R25        2.07072   0.00001   0.00029  -0.00002   0.00027   2.07100
   R26        2.07693   0.00000   0.00042  -0.00003   0.00040   2.07734
   R27        2.40512  -0.00018  -0.00057  -0.00080  -0.00121   2.40391
   R28        2.53460   0.00007   0.00050   0.00073   0.00108   2.53567
   R29        4.10935   0.00028   0.01093   0.01264   0.02103   4.13038
   R30        2.43024  -0.00038  -0.00405  -0.00871  -0.01102   2.41922
   R31        2.91800   0.00003  -0.00010   0.00014   0.00004   2.91804
   R32        2.07144   0.00001   0.00000   0.00002   0.00002   2.07146
   R33        2.07047   0.00001  -0.00003   0.00002  -0.00003   2.07044
   R34        2.07381   0.00000  -0.00001  -0.00001  -0.00002   2.07379
   R35        2.84770   0.00000   0.00015   0.00003   0.00019   2.84789
   R36        2.07949  -0.00001   0.00006  -0.00006   0.00001   2.07949
   R37        2.08038  -0.00001   0.00006  -0.00004   0.00003   2.08041
   R38        2.62056  -0.00017  -0.00019  -0.00030  -0.00042   2.62013
   R39        2.65535   0.00021   0.00011   0.00046   0.00048   2.65583
   R40        2.65454  -0.00008   0.00039  -0.00027   0.00019   2.65472
   R41        2.03365   0.00000   0.00001  -0.00005  -0.00003   2.03362
   R42        2.59596  -0.00010  -0.00030  -0.00024  -0.00048   2.59548
   R43        1.91264   0.00000  -0.00001   0.00001   0.00000   1.91263
   R44        2.53104   0.00016   0.00035   0.00027   0.00057   2.53160
   R45        2.03528   0.00006   0.00000   0.00021   0.00017   2.03545
   R46        3.79707  -0.00014  -0.00794  -0.00585  -0.01260   3.78447
   R47        2.91824   0.00001  -0.00039   0.00014  -0.00031   2.91793
   R48        2.07270   0.00000   0.00006   0.00001   0.00008   2.07277
   R49        2.07223  -0.00001   0.00008  -0.00001   0.00009   2.07233
   R50        2.07077   0.00000   0.00002   0.00000   0.00001   2.07078
   R51        2.84458   0.00001  -0.00010   0.00013   0.00001   2.84460
   R52        2.07818   0.00000   0.00000  -0.00005  -0.00004   2.07813
   R53        2.07859  -0.00001   0.00003  -0.00004   0.00000   2.07859
   R54        2.62168  -0.00017  -0.00038  -0.00024  -0.00055   2.62114
   R55        2.64996   0.00014   0.00025   0.00021   0.00041   2.65037
   R56        2.64596   0.00004   0.00068  -0.00001   0.00068   2.64664
   R57        2.03320  -0.00001  -0.00016  -0.00001  -0.00016   2.03304
   R58        2.59815  -0.00013  -0.00030  -0.00020  -0.00047   2.59768
   R59        1.91250   0.00000  -0.00002  -0.00001  -0.00003   1.91247
   R60        2.52830   0.00018   0.00031   0.00018   0.00046   2.52876
   R61        2.03430   0.00004  -0.00003   0.00003  -0.00001   2.03429
   R62        3.70159   0.00018   0.00265   0.00053   0.00309   3.70468
   R63        1.85772  -0.00009  -0.00008  -0.00052  -0.00050   1.85722
   R64        2.16796   0.00033   0.00385   0.00596   0.00861   2.17657
   R65        3.62004   0.00015  -0.00215   0.00109  -0.00127   3.61877
   R66        2.39051  -0.00005  -0.00034  -0.00030  -0.00062   2.38989
   R67        2.59021   0.00000   0.00053   0.00031   0.00073   2.59094
   R68        2.86960   0.00005   0.00007   0.00020   0.00024   2.86983
   R69        4.58441   0.00073   0.01905   0.02152   0.03624   4.62065
   R70        2.77088  -0.00010  -0.00012  -0.00013  -0.00024   2.77064
   R71        1.91380   0.00000   0.00001   0.00000   0.00001   1.91381
   R72        2.89805  -0.00004   0.00008  -0.00019  -0.00004   2.89801
   R73        2.07391   0.00000  -0.00015  -0.00004  -0.00018   2.07373
   R74        2.06966   0.00000   0.00008   0.00002   0.00010   2.06976
   R75        2.41871  -0.00011   0.00003   0.00015   0.00020   2.41892
   R76        2.54813   0.00002  -0.00040  -0.00004  -0.00043   2.54769
   R77        4.01222  -0.00017  -0.00134  -0.01227  -0.01112   4.00110
   R78        1.91757   0.00000  -0.00007  -0.00002  -0.00009   1.91748
   R79        2.78629  -0.00004   0.00035  -0.00020   0.00019   2.78649
   R80        2.06902   0.00000  -0.00013   0.00004  -0.00010   2.06892
   R81        2.06238   0.00000   0.00011  -0.00005   0.00006   2.06244
   R82        2.07072   0.00006  -0.00024   0.00022  -0.00007   2.07065
   R83        2.07219  -0.00001   0.00005  -0.00004   0.00002   2.07221
   R84        2.06860   0.00001  -0.00002   0.00004   0.00001   2.06860
   R85        2.06934   0.00000  -0.00001   0.00003   0.00001   2.06935
    A1        1.92401   0.00000   0.00008   0.00001   0.00008   1.92409
    A2        1.93543   0.00000  -0.00021  -0.00012  -0.00033   1.93510
    A3        1.95326  -0.00003  -0.00082  -0.00017  -0.00097   1.95229
    A4        1.88850   0.00000   0.00035   0.00008   0.00043   1.88893
    A5        1.87302   0.00002   0.00095   0.00019   0.00112   1.87415
    A6        1.88724   0.00001  -0.00027   0.00002  -0.00025   1.88699
    A7        1.99079  -0.00011   0.00006  -0.00048  -0.00030   1.99049
    A8        1.90803   0.00001   0.00075  -0.00004   0.00071   1.90874
    A9        1.90469   0.00002  -0.00095  -0.00012  -0.00106   1.90363
   A10        1.88058   0.00005   0.00031   0.00049   0.00069   1.88127
   A11        1.91872   0.00005   0.00000   0.00019   0.00015   1.91887
   A12        1.85615  -0.00002  -0.00016  -0.00001  -0.00016   1.85599
   A13        2.30674   0.00018   0.00076   0.00066   0.00131   2.30805
   A14        2.14593  -0.00016  -0.00067  -0.00045  -0.00105   2.14487
   A15        1.83049  -0.00001  -0.00006  -0.00021  -0.00023   1.83026
   A16        1.91968   0.00000  -0.00017   0.00019  -0.00002   1.91967
   A17        2.24349   0.00005   0.00055   0.00054   0.00096   2.24445
   A18        2.11970  -0.00004  -0.00024  -0.00072  -0.00083   2.11887
   A19        1.89346   0.00003   0.00019   0.00012   0.00028   1.89374
   A20        2.19201   0.00001  -0.00003   0.00002  -0.00001   2.19199
   A21        2.19755  -0.00004  -0.00014  -0.00012  -0.00024   2.19731
   A22        1.92546   0.00000  -0.00006  -0.00009  -0.00012   1.92534
   A23        2.15868  -0.00003   0.00017  -0.00007   0.00010   2.15879
   A24        2.19903   0.00004  -0.00010   0.00016   0.00002   2.19905
   A25        1.85567  -0.00001   0.00012  -0.00001   0.00009   1.85576
   A26        2.23961  -0.00018  -0.00228  -0.00110  -0.00313   2.23648
   A27        2.18721   0.00019   0.00205   0.00100   0.00279   2.19000
   A28        1.93772  -0.00003  -0.00043  -0.00022  -0.00059   1.93713
   A29        1.93510   0.00000  -0.00008   0.00013   0.00004   1.93515
   A30        1.93299  -0.00001   0.00115  -0.00023   0.00096   1.93395
   A31        1.88954   0.00001   0.00007  -0.00007   0.00002   1.88956
   A32        1.88471   0.00002  -0.00040   0.00016  -0.00029   1.88443
   A33        1.88182   0.00001  -0.00034   0.00025  -0.00016   1.88166
   A34        1.96820   0.00001  -0.00274  -0.00002  -0.00281   1.96539
   A35        1.91481   0.00001   0.00045   0.00018   0.00062   1.91544
   A36        1.91165  -0.00004  -0.00007  -0.00035  -0.00033   1.91132
   A37        1.89990  -0.00001   0.00092   0.00032   0.00119   1.90109
   A38        1.89211   0.00003   0.00132  -0.00012   0.00123   1.89334
   A39        1.87473   0.00000   0.00026  -0.00001   0.00024   1.87497
   A40        1.93702  -0.00010   0.00055  -0.00040   0.00019   1.93721
   A41        1.94030   0.00005   0.00037  -0.00011   0.00029   1.94060
   A42        1.90640   0.00000   0.00302   0.00000   0.00303   1.90942
   A43        1.90235   0.00001  -0.00178   0.00002  -0.00176   1.90059
   A44        1.89062   0.00005  -0.00022   0.00037   0.00008   1.89069
   A45        1.88580  -0.00001  -0.00201   0.00015  -0.00190   1.88389
   A46        2.11455  -0.00003   0.00140   0.00063   0.00190   2.11646
   A47        2.03529   0.00002  -0.00175  -0.00023  -0.00195   2.03334
   A48        2.13246   0.00001   0.00027  -0.00021   0.00011   2.13257
   A49        1.80826   0.00010  -0.00107  -0.00116  -0.00199   1.80626
   A50        1.85375  -0.00003   0.00184   0.00148   0.00306   1.85681
   A51        1.93828   0.00001   0.00015   0.00007   0.00019   1.93846
   A52        1.92119   0.00003  -0.00025   0.00025  -0.00004   1.92115
   A53        1.94242   0.00000   0.00013  -0.00010   0.00004   1.94246
   A54        1.88914  -0.00001   0.00013   0.00006   0.00018   1.88932
   A55        1.89041  -0.00001  -0.00037  -0.00012  -0.00047   1.88994
   A56        1.88056  -0.00001   0.00021  -0.00016   0.00010   1.88066
   A57        1.98101  -0.00010   0.00149  -0.00066   0.00100   1.98201
   A58        1.89982   0.00004  -0.00014   0.00029   0.00008   1.89990
   A59        1.90687   0.00002  -0.00014  -0.00001  -0.00016   1.90671
   A60        1.90140   0.00003  -0.00058   0.00014  -0.00047   1.90093
   A61        1.91380   0.00003  -0.00082   0.00030  -0.00059   1.91321
   A62        1.85679  -0.00002   0.00011  -0.00002   0.00010   1.85689
   A63        2.32175  -0.00008   0.00235  -0.00054   0.00192   2.32368
   A64        2.13398   0.00006  -0.00241   0.00044  -0.00206   2.13191
   A65        1.82727   0.00002   0.00010   0.00012   0.00019   1.82745
   A66        1.91426   0.00002  -0.00028  -0.00016  -0.00041   1.91385
   A67        2.25166  -0.00003   0.00063  -0.00002   0.00061   2.25227
   A68        2.11668   0.00001  -0.00042   0.00017  -0.00029   2.11639
   A69        1.90360  -0.00002   0.00029  -0.00004   0.00026   1.90386
   A70        2.18876  -0.00001  -0.00015  -0.00007  -0.00021   2.18856
   A71        2.19017   0.00002  -0.00020   0.00007  -0.00015   2.19003
   A72        1.91217  -0.00007  -0.00035  -0.00026  -0.00056   1.91162
   A73        2.19057   0.00007   0.00042   0.00044   0.00077   2.19134
   A74        2.17930   0.00000  -0.00003  -0.00026  -0.00024   2.17906
   A75        1.86744   0.00005   0.00023   0.00034   0.00050   1.86794
   A76        2.19228   0.00029   0.00173   0.00165   0.00303   2.19531
   A77        2.19774  -0.00033  -0.00150  -0.00154  -0.00272   2.19502
   A78        1.94228   0.00000  -0.00008   0.00002  -0.00006   1.94222
   A79        1.94014   0.00000   0.00027  -0.00011   0.00018   1.94032
   A80        1.92579   0.00002   0.00049   0.00002   0.00053   1.92632
   A81        1.88936   0.00001  -0.00068   0.00011  -0.00061   1.88875
   A82        1.87672  -0.00001   0.00009  -0.00005   0.00006   1.87678
   A83        1.88740  -0.00001  -0.00013   0.00001  -0.00012   1.88727
   A84        1.96304  -0.00007   0.00053  -0.00021   0.00040   1.96344
   A85        1.90708   0.00003   0.00041  -0.00003   0.00038   1.90747
   A86        1.90576   0.00001  -0.00007   0.00006  -0.00004   1.90573
   A87        1.91051   0.00001  -0.00025  -0.00014  -0.00037   1.91014
   A88        1.91858   0.00003  -0.00068   0.00030  -0.00045   1.91813
   A89        1.85574  -0.00001   0.00003   0.00002   0.00005   1.85579
   A90        2.30573  -0.00010   0.00213  -0.00032   0.00189   2.30762
   A91        2.14883   0.00007  -0.00222   0.00035  -0.00198   2.14685
   A92        1.82862   0.00003   0.00010  -0.00002   0.00008   1.82871
   A93        1.91368   0.00003  -0.00011   0.00018   0.00003   1.91371
   A94        2.25145  -0.00005   0.00019  -0.00037  -0.00010   2.25135
   A95        2.11804   0.00002  -0.00008   0.00018   0.00006   2.11810
   A96        1.90143  -0.00001   0.00014  -0.00008   0.00008   1.90151
   A97        2.19121   0.00001  -0.00005  -0.00002  -0.00008   2.19113
   A98        2.19036   0.00000  -0.00001   0.00011   0.00007   2.19043
   A99        1.91175  -0.00001  -0.00007   0.00015   0.00006   1.91182
   A100       2.19045   0.00004  -0.00024   0.00000  -0.00026   2.19019
   A101       2.18064  -0.00003   0.00042  -0.00014   0.00029   2.18093
   A102       1.86926  -0.00004  -0.00008  -0.00021  -0.00026   1.86901
   A103       2.24977   0.00020  -0.00010   0.00125   0.00094   2.25071
   A104       2.16060  -0.00015  -0.00029  -0.00058  -0.00082   2.15978
   A105       1.77500   0.00031   0.00098   0.00155   0.00219   1.77719
   A106       2.09602  -0.00009   0.00148  -0.00068   0.00092   2.09694
   A107       2.19346  -0.00028  -0.00517  -0.00382  -0.00822   2.18523
   A108       2.06801  -0.00033  -0.00220  -0.00391  -0.00531   2.06270
   A109       2.12606   0.00005   0.00032  -0.00041   0.00003   2.12609
   A110       2.12070   0.00003   0.00027   0.00059   0.00072   2.12142
   A111       2.03630  -0.00008  -0.00059  -0.00017  -0.00074   2.03556
   A112       2.26910  -0.00029  -0.00312  -0.00469  -0.00677   2.26233
   A113       2.13922  -0.00007   0.00048  -0.00065   0.00005   2.13927
   A114       2.07358   0.00001  -0.00039   0.00026  -0.00018   2.07339
   A115       2.06826   0.00006  -0.00018   0.00041   0.00015   2.06841
   A116       1.98197  -0.00013  -0.00086  -0.00027  -0.00100   1.98096
   A117       1.90559   0.00001   0.00020  -0.00004   0.00018   1.90577
   A118       1.90085   0.00009   0.00027   0.00028   0.00044   1.90129
   A119       1.82618   0.00011   0.00045   0.00026   0.00067   1.82685
   A120       1.94264  -0.00005   0.00000  -0.00027  -0.00026   1.94238
   A121       1.90415  -0.00002  -0.00004   0.00005   0.00000   1.90415
   A122       2.10959   0.00015  -0.00031   0.00051   0.00036   2.10994
   A123       2.03847  -0.00011   0.00127   0.00026   0.00136   2.03983
   A124       2.13406  -0.00004  -0.00090  -0.00074  -0.00162   2.13243
   A125       2.12752  -0.00015   0.00159   0.00289   0.00410   2.13161
   A126       2.06069   0.00005   0.00041   0.00009   0.00048   2.06117
   A127       2.16209  -0.00006  -0.00047  -0.00028  -0.00069   2.16139
   A128       2.04115   0.00001   0.00067   0.00012   0.00076   2.04191
   A129       1.91881  -0.00003  -0.00073  -0.00020  -0.00089   1.91792
   A130       1.89570   0.00003   0.00014   0.00029   0.00037   1.89607
   A131       1.90407  -0.00005   0.00086  -0.00059   0.00038   1.90445
   A132       1.91328   0.00002   0.00000   0.00050   0.00039   1.91367
   A133       1.92907   0.00001  -0.00032   0.00000  -0.00031   1.92876
   A134       1.90249   0.00002   0.00007   0.00001   0.00007   1.90256
   A135       1.90341   0.00001   0.00006  -0.00004   0.00003   1.90344
   A136       1.90712   0.00000  -0.00007   0.00005  -0.00004   1.90708
   A137       1.97700  -0.00001   0.00006  -0.00004   0.00003   1.97703
   A138       1.87609   0.00000   0.00013  -0.00007   0.00008   1.87617
   A139       1.89264   0.00001   0.00001   0.00011   0.00010   1.89274
   A140       1.90492   0.00000  -0.00018  -0.00001  -0.00019   1.90473
   A141       1.69637  -0.00011  -0.00253  -0.00137  -0.00366   1.69271
   A142       1.54868  -0.00004  -0.00279  -0.00059  -0.00325   1.54543
   A143       1.65011   0.00018   0.00515   0.00144   0.00635   1.65646
   A144       1.59180   0.00006   0.00313  -0.00070   0.00254   1.59435
   A145       1.67562  -0.00001   0.00053  -0.00085  -0.00014   1.67548
   A146       1.54717  -0.00001   0.00126  -0.00092   0.00057   1.54774
   A147       1.51105   0.00009   0.00073   0.00154   0.00195   1.51300
   A148       1.45917   0.00005  -0.00125  -0.00051  -0.00171   1.45746
   A149       1.57516   0.00013  -0.00220   0.00156  -0.00094   1.57421
   A150       1.62022  -0.00019  -0.00106  -0.00024  -0.00125   1.61897
   A151       1.47652  -0.00013   0.00005   0.00025   0.00021   1.47673
   A152       1.49913  -0.00002  -0.00106   0.00074  -0.00042   1.49871
   A153       3.18120  -0.00006   0.00149   0.00188   0.00300   3.18420
   A154       3.20743  -0.00002  -0.00181   0.00017  -0.00171   3.20571
   A155       3.28818  -0.00005   0.00060  -0.00207  -0.00112   3.28706
   A156       3.19879   0.00014   0.00236   0.00084   0.00310   3.20189
   A157       3.36072   0.00009  -0.00074  -0.00252  -0.00280   3.35792
   A158       3.01368   0.00001  -0.00423  -0.00113  -0.00517   3.00850
   A159       3.03481  -0.00012   0.00211  -0.00065   0.00157   3.03639
   A160       3.23061  -0.00001   0.00196  -0.00178   0.00057   3.23118
    D1        3.11034   0.00000   0.00152   0.00017   0.00165   3.11199
    D2        1.00393   0.00000   0.00054  -0.00010   0.00044   1.00437
    D3       -1.01953   0.00000   0.00084  -0.00001   0.00083  -1.01870
    D4        1.01930   0.00000   0.00117   0.00014   0.00128   1.02058
    D5       -1.08711  -0.00001   0.00019  -0.00013   0.00007  -1.08705
    D6       -3.11057   0.00000   0.00049  -0.00004   0.00045  -3.11012
    D7       -1.08968   0.00000   0.00223   0.00030   0.00249  -1.08719
    D8        3.08709   0.00000   0.00125   0.00003   0.00128   3.08837
    D9        1.06364   0.00001   0.00155   0.00013   0.00167   1.06530
   D10       -2.16874   0.00005   0.01570   0.00380   0.01873  -2.15001
   D11        0.98198  -0.00001   0.01170   0.00257   0.01374   0.99573
   D12       -0.04708   0.00003   0.01691   0.00379   0.01994  -0.02714
   D13        3.10364  -0.00002   0.01291   0.00256   0.01496   3.11860
   D14        1.96875   0.00007   0.01690   0.00415   0.02022   1.98896
   D15       -1.16372   0.00001   0.01290   0.00292   0.01523  -1.14848
   D16       -3.13446   0.00005  -0.00244   0.00001  -0.00244  -3.13691
   D17        0.03403  -0.00001  -0.00717  -0.00039  -0.00748   0.02654
   D18       -0.00080   0.00010   0.00103   0.00107   0.00188   0.00108
   D19       -3.11549   0.00004  -0.00370   0.00067  -0.00316  -3.11865
   D20        3.13719  -0.00008   0.00092   0.00004   0.00095   3.13814
   D21       -0.02340   0.00000   0.00181   0.00096   0.00257  -0.02083
   D22        0.00260  -0.00012  -0.00216  -0.00090  -0.00288  -0.00028
   D23        3.12519  -0.00004  -0.00127   0.00001  -0.00126   3.12394
   D24       -0.00133  -0.00004   0.00050  -0.00085  -0.00017  -0.00150
   D25        3.10168  -0.00005  -0.00347  -0.00387  -0.00652   3.09517
   D26        3.11560   0.00002   0.00486  -0.00045   0.00448   3.12008
   D27       -0.06457   0.00000   0.00089  -0.00347  -0.00187  -0.06644
   D28       -0.00360   0.00010   0.00261   0.00041   0.00294  -0.00066
   D29        3.14090   0.00004  -0.00034   0.00027  -0.00013   3.14078
   D30       -3.12612   0.00002   0.00171  -0.00050   0.00131  -3.12481
   D31        0.01838  -0.00004  -0.00124  -0.00065  -0.00176   0.01663
   D32        0.00301  -0.00004  -0.00190   0.00026  -0.00170   0.00130
   D33       -3.10149  -0.00001   0.00200   0.00322   0.00459  -3.09690
   D34       -3.14158   0.00003   0.00114   0.00040   0.00145  -3.14013
   D35        0.03711   0.00005   0.00504   0.00337   0.00775   0.04485
   D36        2.01785   0.00000   0.00565  -0.00186   0.00414   2.02199
   D37       -2.59166  -0.00002   0.00584  -0.00278   0.00364  -2.58802
   D38        0.46091   0.00000   0.00388  -0.00100   0.00307   0.46399
   D39       -1.01696   0.00012   0.00354  -0.00121   0.00256  -1.01440
   D40       -1.16912  -0.00003   0.00094  -0.00544  -0.00344  -1.17256
   D41        0.50456  -0.00004   0.00113  -0.00636  -0.00393   0.50062
   D42       -2.72606  -0.00003  -0.00083  -0.00458  -0.00450  -2.73056
   D43        2.07925   0.00009  -0.00117  -0.00479  -0.00501   2.07424
   D44        1.06476   0.00000  -0.00038  -0.00014  -0.00048   1.06428
   D45       -3.09761   0.00001  -0.00074   0.00039  -0.00042  -3.09802
   D46       -1.04388  -0.00001  -0.00019   0.00027   0.00004  -1.04383
   D47       -1.03641   0.00001  -0.00013   0.00001  -0.00014  -1.03655
   D48        1.08441   0.00001  -0.00049   0.00054  -0.00008   1.08433
   D49        3.13814   0.00000   0.00005   0.00042   0.00038   3.13852
   D50       -3.12474   0.00000  -0.00041  -0.00024  -0.00059  -3.12534
   D51       -1.00393   0.00001  -0.00076   0.00029  -0.00053  -1.00446
   D52        1.04980  -0.00001  -0.00022   0.00018  -0.00007   1.04974
   D53       -1.05804   0.00003  -0.00244   0.00538   0.00188  -1.05616
   D54        1.06242   0.00001  -0.00407   0.00505  -0.00002   1.06239
   D55       -3.14137   0.00002  -0.00441   0.00517  -0.00027   3.14155
   D56        3.09590   0.00001  -0.00185   0.00494   0.00211   3.09801
   D57       -1.06683   0.00000  -0.00348   0.00461   0.00021  -1.06662
   D58        1.01257   0.00001  -0.00382   0.00473  -0.00003   1.01253
   D59        1.06172   0.00001  -0.00338   0.00485   0.00050   1.06222
   D60       -3.10101  -0.00001  -0.00501   0.00452  -0.00140  -3.10241
   D61       -1.02161   0.00000  -0.00534   0.00463  -0.00164  -1.02326
   D62       -0.88512  -0.00004   0.01111  -0.00122   0.01013  -0.87499
   D63        2.21242   0.00007   0.00872   0.00374   0.01170   2.22412
   D64       -3.02768  -0.00005   0.01149  -0.00083   0.01083  -3.01685
   D65        0.06986   0.00006   0.00910   0.00412   0.01240   0.08226
   D66        1.20764  -0.00007   0.01500  -0.00122   0.01402   1.22166
   D67       -1.97800   0.00004   0.01261   0.00373   0.01559  -1.96242
   D68        2.97424   0.00010   0.00102   0.00334   0.00370   2.97794
   D69       -0.12082  -0.00001   0.00358  -0.00190   0.00209  -0.11873
   D70       -2.98740  -0.00018   0.00069  -0.00209  -0.00099  -2.98839
   D71        0.10964  -0.00007  -0.00170   0.00294   0.00065   0.11029
   D72        0.07548   0.00009  -0.00475   0.00207  -0.00314   0.07235
   D73       -0.04531   0.00008  -0.00112   0.00011  -0.00108  -0.04640
   D74        2.35237   0.00001  -0.00245  -0.00142  -0.00354   2.34883
   D75       -1.03393   0.00000  -0.00035   0.00075   0.00026  -1.03367
   D76        1.08668   0.00000  -0.00020   0.00071   0.00038   1.08706
   D77        3.10756   0.00002  -0.00022   0.00083   0.00045   3.10801
   D78       -3.12576  -0.00001  -0.00044   0.00048  -0.00006  -3.12582
   D79       -1.00515  -0.00001  -0.00029   0.00043   0.00006  -1.00509
   D80        1.01573   0.00001  -0.00031   0.00055   0.00013   1.01586
   D81        1.07366  -0.00001  -0.00063   0.00058  -0.00018   1.07348
   D82       -3.08892  -0.00001  -0.00048   0.00053  -0.00006  -3.08898
   D83       -1.06804   0.00001  -0.00050   0.00065   0.00001  -1.06803
   D84       -0.20298  -0.00001  -0.00445  -0.00558  -0.00891  -0.21189
   D85        2.91434   0.00003  -0.00235  -0.00439  -0.00585   2.90848
   D86       -2.32270  -0.00002  -0.00485  -0.00561  -0.00934  -2.33205
   D87        0.79461   0.00003  -0.00274  -0.00442  -0.00628   0.78833
   D88        1.93490  -0.00003  -0.00420  -0.00583  -0.00886   1.92603
   D89       -1.23098   0.00002  -0.00209  -0.00464  -0.00580  -1.23678
   D90        3.11684  -0.00006  -0.00081   0.00000  -0.00079   3.11605
   D91        0.01243   0.00001   0.00147   0.00034   0.00176   0.01419
   D92       -0.00353  -0.00010  -0.00261  -0.00104  -0.00344  -0.00697
   D93       -3.10794  -0.00003  -0.00033  -0.00070  -0.00089  -3.10883
   D94       -3.11602   0.00006   0.00064  -0.00012   0.00056  -3.11546
   D95       -0.01151   0.00000  -0.00098  -0.00115  -0.00189  -0.01340
   D96        0.00722   0.00009   0.00229   0.00077   0.00290   0.01013
   D97        3.11174   0.00003   0.00066  -0.00026   0.00045   3.11218
   D98       -0.00147   0.00008   0.00201   0.00095   0.00276   0.00130
   D99       -2.91214   0.00009   0.00025  -0.00078  -0.00039  -2.91252
   D100       3.10632   0.00001  -0.00005   0.00063   0.00047   3.10679
   D101       0.19565   0.00002  -0.00180  -0.00109  -0.00268   0.19297
   D102      -0.00851  -0.00004  -0.00113  -0.00021  -0.00129  -0.00981
   D103       3.08366  -0.00006  -0.00041  -0.00182  -0.00187   3.08179
   D104      -3.11299   0.00002   0.00050   0.00083   0.00116  -3.11183
   D105      -0.02081   0.00000   0.00121  -0.00079   0.00059  -0.02023
   D106       0.00609  -0.00002  -0.00052  -0.00044  -0.00087   0.00522
   D107       2.91583   0.00007   0.00180   0.00183   0.00326   2.91909
   D108      -3.08648  -0.00001  -0.00124   0.00113  -0.00033  -3.08681
   D109      -0.17673   0.00009   0.00107   0.00341   0.00379  -0.17294
   D110      -0.51773  -0.00001   0.00303   0.00308   0.00548  -0.51225
   D111      -2.07939   0.00004   0.00604   0.00393   0.00916  -2.07023
   D112       1.13004   0.00017   0.00842   0.00443   0.01199   1.14203
   D113       2.75178  -0.00002   0.00726   0.00420   0.01065   2.76243
   D114       2.89754  -0.00007   0.00061   0.00067   0.00113   2.89868
   D115       1.33588  -0.00002   0.00362   0.00153   0.00482   1.34070
   D116      -1.73787   0.00011   0.00600   0.00203   0.00765  -1.73022
   D117      -0.11613  -0.00008   0.00484   0.00180   0.00631  -0.10983
   D118      -1.05080   0.00000   0.00244   0.00024   0.00265  -1.04815
   D119       3.10698   0.00001   0.00211   0.00058   0.00258   3.10956
   D120       1.08394   0.00000   0.00189   0.00053   0.00232   1.08626
   D121       1.05662   0.00000   0.00170   0.00032   0.00196   1.05858
   D122      -1.06878   0.00001   0.00138   0.00065   0.00189  -1.06689
   D123      -3.09182   0.00000   0.00115   0.00061   0.00163  -3.09019
   D124      -3.13269   0.00000   0.00205   0.00028   0.00227  -3.13042
   D125       1.02509   0.00001   0.00172   0.00061   0.00220   1.02729
   D126      -0.99794   0.00000   0.00150   0.00056   0.00194  -0.99600
   D127       0.49855  -0.00002   0.00588   0.00504   0.00991   0.50846
   D128      -2.64381  -0.00001   0.00218   0.00649   0.00737  -2.63645
   D129       2.62201  -0.00002   0.00659   0.00477   0.01040   2.63241
   D130      -0.52036  -0.00001   0.00289   0.00622   0.00786  -0.51249
   D131      -1.62893  -0.00001   0.00609   0.00489   0.01000  -1.61894
   D132       1.51188   0.00000   0.00239   0.00634   0.00746   1.51934
   D133      -3.13566   0.00000  -0.00198   0.00021  -0.00185  -3.13752
   D134      -0.00006  -0.00003  -0.00156  -0.00109  -0.00244  -0.00251
   D135       0.00660   0.00000   0.00121  -0.00105   0.00035   0.00695
   D136      -3.14099  -0.00004   0.00163  -0.00235  -0.00024  -3.14123
   D137       3.13512  -0.00001   0.00171   0.00008   0.00178   3.13689
   D138       0.01334  -0.00001  -0.00166  -0.00051  -0.00208   0.01126
   D139      -0.00707  -0.00001  -0.00114   0.00120  -0.00017  -0.00724
   D140      -3.12884   0.00000  -0.00452   0.00060  -0.00403  -3.13287
   D141      -0.00375   0.00001  -0.00085   0.00052  -0.00041  -0.00416
   D142       3.04878   0.00007  -0.00716   0.00628  -0.00212   3.04666
   D143      -3.13989   0.00004  -0.00124   0.00171   0.00013  -3.13976
   D144      -0.08736   0.00010  -0.00755   0.00746  -0.00158  -0.08893
   D145       0.00506   0.00001   0.00066  -0.00093  -0.00009   0.00497
   D146      -3.10949  -0.00001  -0.00334  -0.00114  -0.00426  -3.11375
   D147       3.12684   0.00001   0.00403  -0.00033   0.00377   3.13061
   D148       0.01229  -0.00001   0.00004  -0.00055  -0.00040   0.01189
   D149      -0.00084  -0.00002   0.00011   0.00025   0.00030  -0.00053
   D150      -3.05904  -0.00009   0.00601  -0.00525   0.00178  -3.05725
   D151       3.11390   0.00001   0.00405   0.00047   0.00443   3.11834
   D152       0.05570  -0.00007   0.00996  -0.00503   0.00592   0.06162
   D153      -1.53817   0.00001   0.00126   0.00095   0.00203  -1.53614
   D154       0.15658  -0.00011  -0.00158  -0.00048  -0.00198   0.15460
   D155       1.65511  -0.00001  -0.00103   0.00113  -0.00019   1.65492
   D156      -3.12988  -0.00005  -0.00189   0.00169  -0.00052  -3.13041
   D157       1.50094   0.00008  -0.00600   0.00761   0.00012   1.50106
   D158      -3.08749  -0.00003  -0.00883   0.00618  -0.00390  -3.09139
   D159      -1.58896   0.00007  -0.00829   0.00778  -0.00210  -1.59106
   D160      -0.09077   0.00003  -0.00914   0.00835  -0.00244  -0.09321
   D161      -0.00258  -0.00003   0.00226  -0.00244   0.00024  -0.00235
   D162      -2.51475   0.00013   0.00775   0.00260   0.00978  -2.50497
   D163       1.64303   0.00004  -0.00015  -0.00192  -0.00168   1.64135
   D164      -0.05188   0.00015   0.00239  -0.00046   0.00204  -0.04985
   D165      -1.56167   0.00006   0.00156  -0.00196   0.00002  -1.56165
   D166      -3.05571   0.00007   0.00252  -0.00274   0.00031  -3.05540
   D167      -0.70960   0.00000   0.00354   0.00196   0.00508  -0.70452
   D168      -2.40451   0.00011   0.00608   0.00343   0.00879  -2.39572
   D169       2.36888   0.00002   0.00524   0.00193   0.00678   2.37566
   D170       0.87485   0.00003   0.00621   0.00114   0.00707   0.88191
   D171       0.78327   0.00022  -0.00171   0.00028  -0.00150   0.78177
   D172      -2.37503   0.00018  -0.00175   0.00103  -0.00095  -2.37598
   D173       0.11254  -0.00012  -0.00134  -0.00049  -0.00175   0.11079
   D174      -3.10031  -0.00010  -0.00127  -0.00020  -0.00146  -3.10177
   D175      -3.01311  -0.00007  -0.00131  -0.00120  -0.00229  -3.01540
   D176       0.05722  -0.00006  -0.00124  -0.00092  -0.00200   0.05522
   D177      -1.16554   0.00002  -0.00110  -0.00207  -0.00276  -1.16830
   D178       0.88060   0.00002  -0.00095  -0.00215  -0.00267   0.87794
   D179       3.00830   0.00001  -0.00120  -0.00216  -0.00292   3.00538
   D180       1.96017  -0.00002  -0.00113  -0.00137  -0.00223   1.95794
   D181      -2.27688  -0.00002  -0.00098  -0.00145  -0.00214  -2.27901
   D182      -0.14918  -0.00003  -0.00122  -0.00145  -0.00239  -0.15157
   D183       3.13681   0.00002   0.00096  -0.00100   0.00015   3.13696
   D184       1.45360   0.00005   0.00042   0.00000   0.00040   1.45399
   D185      -1.60224   0.00003   0.00234  -0.00184   0.00089  -1.60135
   D186      -0.12965  -0.00009   0.00250  -0.00153   0.00118  -0.12847
   D187      -1.49875  -0.00011  -0.00278  -0.00415  -0.00616  -1.50491
   D188       0.53152  -0.00005  -0.00260  -0.00402  -0.00581   0.52570
   D189       2.60913  -0.00002  -0.00237  -0.00382  -0.00545   2.60368
   D190       1.71389  -0.00013  -0.00284  -0.00443  -0.00643   1.70746
   D191      -2.53903  -0.00006  -0.00266  -0.00429  -0.00609  -2.54511
   D192      -0.46142  -0.00004  -0.00244  -0.00409  -0.00572  -0.46713
   D193       0.87423   0.00000   0.00627   0.00720   0.01208   0.88632
   D194      -2.31604   0.00000   0.00784   0.00779   0.01413  -2.30191
   D195      -1.20213  -0.00001   0.00619   0.00722   0.01197  -1.19015
   D196       1.89079  -0.00001   0.00776   0.00782   0.01402   1.90481
   D197       3.02684  -0.00002   0.00598   0.00715   0.01172   3.03856
   D198      -0.16343  -0.00002   0.00755   0.00774   0.01376  -0.14967
   D199       0.84164   0.00017  -0.00318  -0.00370  -0.00609   0.83555
   D200      -2.24856   0.00017  -0.00491  -0.00436  -0.00833  -2.25690
   D201      -0.00341   0.00003   0.00007   0.00121   0.00103  -0.00238
   D202      -2.92862   0.00004  -0.00336   0.00156  -0.00211  -2.93073
   D203       3.08877   0.00004   0.00168   0.00185   0.00316   3.09193
   D204       0.16356   0.00005  -0.00174   0.00220   0.00002   0.16358
   D205       2.15962  -0.00003   0.00431   0.00441   0.00779   2.16741
   D206      -2.57480  -0.00007   0.00146   0.00384   0.00453  -2.57027
   D207       0.51113  -0.00021  -0.00058   0.00289   0.00165   0.51278
   D208      -1.11624  -0.00003   0.00040   0.00323   0.00289  -1.11335
   D209      -2.40010  -0.00010  -0.01107  -0.01129  -0.02010  -2.42020
   D210      -0.30667  -0.00007  -0.01142  -0.01063  -0.01992  -0.32659
   D211       1.76505  -0.00006  -0.01077  -0.01079  -0.01940   1.74565
   D212       0.95565  -0.00009  -0.01443  -0.01094  -0.02318   0.93247
   D213       3.04908  -0.00006  -0.01478  -0.01028  -0.02301   3.02608
   D214      -1.16238  -0.00005  -0.01413  -0.01044  -0.02248  -1.18486
         Item               Value     Threshold  Converged?
 Maximum Force            0.000734     0.000450     NO 
 RMS     Force            0.000085     0.000300     YES
 Maximum Displacement     0.099704     0.001800     NO 
 RMS     Displacement     0.015786     0.001200     NO 
 Predicted change in Energy=-4.417119D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.140032   -2.678234   -3.389899
      2          6           0       -3.383647   -1.332901   -3.548383
      3          6           0       -2.130837   -1.232602   -2.720740
      4          6           0       -1.718036   -0.320144   -1.758931
      5          7           0       -1.076811   -2.153611   -2.819097
      6          6           0       -0.086389   -1.779962   -1.938484
      7          7           0       -0.444097   -0.670137   -1.280187
      8          6           0       -5.229331   -0.775296   -0.092087
      9          6           0       -5.817307    0.270654    0.879704
     10          6           0       -5.115551    1.645942    0.769543
     11          6           0       -3.632031    1.529814    1.098402
     12          8           0       -3.233991    0.945197    2.155763
     13          8           0       -2.777107    2.029466    0.192899
     14          6           0       -2.219314   -3.878925    3.229313
     15          6           0       -0.807150   -3.624543    3.799846
     16          6           0       -0.029999   -2.579940    3.040895
     17          6           0       -0.226840   -1.952752    1.820111
     18          7           0        1.148684   -2.008186    3.549776
     19          6           0        1.613374   -1.070595    2.660167
     20          7           0        0.798897   -1.018971    1.597779
     21          6           0        4.650051   -4.019514   -1.373920
     22          6           0        5.116321   -2.614893   -1.814247
     23          6           0        4.085034   -1.553305   -1.539672
     24          6           0        3.097309   -1.441478   -0.572310
     25          7           0        3.963957   -0.388156   -2.310912
     26          6           0        2.932262    0.371579   -1.812896
     27          7           0        2.390539   -0.246522   -0.756883
     28          1           0       -5.054647   -2.672602   -3.994196
     29          1           0       -4.421040   -2.847307   -2.344417
     30          1           0       -3.532101   -3.531016   -3.722507
     31          1           0       -4.043851   -0.508585   -3.257440
     32          1           0       -3.144641   -1.177758   -4.611672
     33          1           0       -2.247952    0.536992   -1.372686
     34          1           0       -1.057682   -2.963972   -3.424073
     35          1           0        0.837434   -2.320077   -1.813900
     36          1           0       -4.167626   -0.953951    0.118254
     37          1           0       -5.322029   -0.437499   -1.134226
     38          1           0       -5.758708   -1.733395   -0.001107
     39          1           0       -6.890197    0.400957    0.680280
     40          1           0       -5.716201   -0.089671    1.910748
     41          1           0       -5.224179    2.066594   -0.236588
     42          1           0       -5.573482    2.347611    1.481143
     43          1           0       -2.819013   -2.961387    3.238177
     44          1           0       -2.737747   -4.633502    3.831179
     45          1           0       -2.171492   -4.249051    2.197320
     46          1           0       -0.899451   -3.307785    4.849642
     47          1           0       -0.243708   -4.570292    3.809088
     48          1           0       -1.031037   -2.077171    1.115927
     49          1           0        1.566777   -2.226199    4.445353
     50          1           0        2.470873   -0.436170    2.809752
     51          1           0        4.439543   -4.049947   -0.297875
     52          1           0        3.742008   -4.321402   -1.909563
     53          1           0        5.429619   -4.761850   -1.578882
     54          1           0        5.349229   -2.629740   -2.888899
     55          1           0        6.055315   -2.367210   -1.297705
     56          1           0        2.847173   -2.122956    0.221697
     57          1           0        4.533729   -0.151888   -3.113254
     58          1           0        2.593404    1.308870   -2.219729
     59          8           0       -0.676350    1.230524    1.083671
     60          1           0       -1.070169    0.808608    1.879151
     61          1           0       -1.606206    1.668858    0.564195
     62          6           0        3.029161    2.675730    1.372433
     63          8           0        2.444688    1.572244    1.572703
     64          7           0        2.351438    3.783120    0.931745
     65          6           0        0.892292    3.811491    0.791367
     66          6           0        0.397548    3.281871   -0.560129
     67          8           0        0.795318    2.150709   -1.008171
     68          7           0       -0.508891    4.034986   -1.214938
     69          1           0        0.445273    3.138593    1.534068
     70          1           0        0.537549    4.831736    0.972677
     71          1           0        2.870906    4.633933    0.753066
     72          1           0       -0.812999    4.900833   -0.782019
     73          6           0       -1.275742    3.565712   -2.383699
     74          1           0       -1.336680    4.361496   -3.133138
     75          1           0       -0.767165    2.698945   -2.809391
     76          1           0       -2.278574    3.266983   -2.058517
     77          6           0        4.516408    2.845168    1.628733
     78          1           0        4.706464    2.758058    2.705185
     79          1           0        5.062946    2.037426    1.131615
     80          1           0        4.907845    3.808231    1.284594
     81         27           0        0.801507    0.404356    0.188966
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1006136      0.0748395      0.0679379
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5184.5513428478 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34282 LenP2D=  125452.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.001784   -0.000399    0.001657 Ang=   0.28 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7573 S= 0.5036
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44071435     A.U. after   44 cycles
            NFock= 44  Conv=0.52D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7575 S= 0.5038
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7575,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34282 LenP2D=  125452.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000073896   -0.000000582    0.000146566
      3        6          -0.000133299   -0.000112320   -0.000237315
      4        6           0.000072093    0.000036016    0.000215152
      5        7           0.000161871    0.000107403    0.000011241
      6        6          -0.000207073    0.000104898    0.000020458
      7        7           0.000101700   -0.000384211   -0.000267545
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000094865    0.000183745    0.000106890
     10        6           0.000051883   -0.000645809   -0.000064363
     11        6           0.000052832    0.000155746    0.000012889
     12        8          -0.000256418   -0.000181347    0.000117400
     13        8           0.000471779    0.000265344    0.000146130
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000012906    0.000044932    0.000065398
     16        6           0.000073957    0.000146500   -0.000106794
     17        6           0.000081452   -0.000155165   -0.000135184
     18        7           0.000076246   -0.000171767    0.000019976
     19        6           0.000063534    0.000038648    0.000068510
     20        7          -0.000336260    0.000397497   -0.000081551
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000017386    0.000039905   -0.000110234
     23        6           0.000241491   -0.000204106    0.000159945
     24        6           0.000001733   -0.000245820    0.000019175
     25        7           0.000014391   -0.000116618   -0.000121343
     26        6           0.000193884   -0.000028396   -0.000206883
     27        7          -0.000111000    0.000430304    0.000098615
     28        1          -0.000012955    0.000014322    0.000018875
     29        1          -0.000019720   -0.000002950    0.000018114
     30        1          -0.000020086    0.000021341    0.000037259
     31        1          -0.000017825    0.000058632   -0.000020880
     32        1           0.000010104   -0.000044925   -0.000035385
     33        1          -0.000049045    0.000116469   -0.000043615
     34        1           0.000013269   -0.000017863    0.000023039
     35        1          -0.000052278   -0.000003691    0.000035062
     36        1          -0.000034965   -0.000027442   -0.000008315
     37        1           0.000013750   -0.000011969   -0.000035561
     38        1          -0.000022629   -0.000059109   -0.000046014
     39        1          -0.000011831   -0.000009849    0.000010574
     40        1          -0.000001777    0.000009397   -0.000039946
     41        1          -0.000053809    0.000059814   -0.000028475
     42        1          -0.000017685    0.000216240   -0.000041199
     43        1          -0.000001228    0.000000138   -0.000022616
     44        1          -0.000026233    0.000007230    0.000014023
     45        1           0.000008277    0.000025554   -0.000000467
     46        1           0.000001124    0.000020731    0.000016252
     47        1          -0.000033429    0.000004315   -0.000030709
     48        1          -0.000009988    0.000034372   -0.000031106
     49        1          -0.000013191    0.000014442   -0.000004577
     50        1          -0.000011467   -0.000081278    0.000004274
     51        1           0.000047291    0.000001064    0.000002566
     52        1           0.000032994   -0.000027022    0.000018526
     53        1           0.000012029   -0.000008711   -0.000002443
     54        1          -0.000004836    0.000034157   -0.000005311
     55        1           0.000008770    0.000015740    0.000030122
     56        1          -0.000076329    0.000105761    0.000039900
     57        1          -0.000034449    0.000046349    0.000057214
     58        1          -0.000154942    0.000083914    0.000075534
     59        8          -0.000446575   -0.000335761   -0.000236979
     60        1           0.000704920    0.000200907   -0.000065742
     61        1          -0.000585411   -0.000436364   -0.000035538
     62        6           0.000071718    0.000033395    0.000350909
     63        8           0.000084472   -0.000265407   -0.000798500
     64        7           0.000043198   -0.000108067   -0.000153892
     65        6           0.000011739    0.000022471    0.000065262
     66        6          -0.000185469    0.000288834   -0.000119610
     67        8           0.000237209    0.000059728   -0.000234091
     68        7          -0.000094769   -0.000125874    0.000012150
     69        1          -0.000040716    0.000020912    0.000042679
     70        1          -0.000037829    0.000025144   -0.000003638
     71        1           0.000015379    0.000021426    0.000047676
     72        1           0.000042711   -0.000061687    0.000048811
     73        6           0.000110219    0.000038053   -0.000003885
     74        1          -0.000063657   -0.000014806   -0.000037981
     75        1           0.000003360   -0.000038486    0.000029881
     76        1          -0.000094045    0.000059382   -0.000073041
     77        6           0.000054556   -0.000008980    0.000042455
     78        1           0.000014844    0.000009305    0.000015442
     79        1          -0.000009752    0.000017184   -0.000013927
     80        1          -0.000012382   -0.000009381    0.000007833
     81       27           0.000017406    0.000179511    0.001265357
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001265357 RMS     0.000167768

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000556174 RMS     0.000093551
 Search for a local minimum.
 Step number  14 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
 DE= -3.72D-05 DEPred=-4.42D-05 R= 8.42D-01
 TightC=F SS=  1.41D+00  RLast= 1.10D-01 DXNew= 1.0693D+00 3.3126D-01
 Trust test= 8.42D-01 RLast= 1.10D-01 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00199   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00334   0.00363   0.00409   0.00499   0.00517
     Eigenvalues ---    0.00529   0.00574   0.00719   0.00735   0.00837
     Eigenvalues ---    0.00971   0.01137   0.01221   0.01283   0.01292
     Eigenvalues ---    0.01374   0.01398   0.01406   0.01455   0.01525
     Eigenvalues ---    0.01590   0.01643   0.01807   0.01830   0.01841
     Eigenvalues ---    0.01896   0.01925   0.01946   0.01970   0.02112
     Eigenvalues ---    0.02117   0.02159   0.02191   0.02259   0.02277
     Eigenvalues ---    0.02286   0.02376   0.02635   0.02798   0.02837
     Eigenvalues ---    0.03127   0.03231   0.03494   0.03652   0.03825
     Eigenvalues ---    0.04015   0.04120   0.04221   0.04579   0.04639
     Eigenvalues ---    0.04816   0.05251   0.05334   0.05363   0.05377
     Eigenvalues ---    0.05386   0.05390   0.05398   0.05439   0.05471
     Eigenvalues ---    0.05502   0.05512   0.05529   0.05542   0.05742
     Eigenvalues ---    0.06279   0.06800   0.06882   0.06893   0.07054
     Eigenvalues ---    0.07453   0.07465   0.07539   0.07669   0.08219
     Eigenvalues ---    0.08385   0.09105   0.09177   0.09367   0.09511
     Eigenvalues ---    0.09607   0.09711   0.10099   0.10612   0.10944
     Eigenvalues ---    0.11528   0.11833   0.12263   0.12645   0.12852
     Eigenvalues ---    0.12973   0.13050   0.13496   0.14041   0.14874
     Eigenvalues ---    0.15188   0.15790   0.15944   0.15970   0.15978
     Eigenvalues ---    0.15986   0.15989   0.15994   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16005   0.16013
     Eigenvalues ---    0.16015   0.16025   0.16039   0.16076   0.16170
     Eigenvalues ---    0.16716   0.17413   0.18124   0.20253   0.21380
     Eigenvalues ---    0.21613   0.21920   0.22113   0.22411   0.22534
     Eigenvalues ---    0.22751   0.22843   0.23065   0.23267   0.23483
     Eigenvalues ---    0.23585   0.24340   0.24415   0.24648   0.24897
     Eigenvalues ---    0.25017   0.25255   0.26775   0.27478   0.27832
     Eigenvalues ---    0.27989   0.28105   0.28179   0.28693   0.29417
     Eigenvalues ---    0.30069   0.30179   0.30638   0.31437   0.31575
     Eigenvalues ---    0.31771   0.33594   0.33627   0.33642   0.33682
     Eigenvalues ---    0.33693   0.33754   0.33760   0.33782   0.33808
     Eigenvalues ---    0.33862   0.33970   0.33980   0.33984   0.34024
     Eigenvalues ---    0.34043   0.34058   0.34075   0.34093   0.34101
     Eigenvalues ---    0.34127   0.34165   0.34173   0.34174   0.34220
     Eigenvalues ---    0.34229   0.34245   0.34259   0.34283   0.34353
     Eigenvalues ---    0.34603   0.35055   0.35247   0.36022   0.36298
     Eigenvalues ---    0.36307   0.36324   0.36365   0.36414   0.39067
     Eigenvalues ---    0.39511   0.39809   0.42399   0.42576   0.42722
     Eigenvalues ---    0.45087   0.45161   0.45228   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45960   0.48667   0.48712
     Eigenvalues ---    0.49052   0.49084   0.49259   0.54821   0.54973
     Eigenvalues ---    0.55302   0.55694   0.55884   0.71334   0.71429
     Eigenvalues ---    0.749861000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-1.03637739D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.30464   -0.23966   -0.15022   -0.02477    0.11001
 Iteration  1 RMS(Cart)=  0.00695382 RMS(Int)=  0.00002241
 Iteration  2 RMS(Cart)=  0.00003831 RMS(Int)=  0.00001038
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00001038
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00009   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00006   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00011   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00003   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00019   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00007   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00003   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00007   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00005   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00013   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00007   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00004   0.00000   0.00000   0.00000   2.81228
    R1        2.93191  -0.00004   0.00030  -0.00002   0.00028   2.93219
    R2        2.07158   0.00002  -0.00004   0.00006   0.00003   2.07161
    R3        2.07060  -0.00001  -0.00002  -0.00005  -0.00006   2.07053
    R4        2.07650   0.00002  -0.00006   0.00001  -0.00006   2.07644
    R5        2.84376  -0.00006   0.00003  -0.00020  -0.00017   2.84359
    R6        2.07010  -0.00003   0.00001  -0.00005  -0.00003   2.07007
    R7        2.08022  -0.00002   0.00002  -0.00005  -0.00003   2.08020
    R8        2.62397  -0.00011   0.00000  -0.00008  -0.00008   2.62390
    R9        2.65162   0.00005   0.00003   0.00010   0.00013   2.65175
   R10        2.65546   0.00001   0.00025  -0.00004   0.00021   2.65567
   R11        2.03940  -0.00005   0.00006  -0.00008  -0.00002   2.03937
   R12        2.60208  -0.00015  -0.00015  -0.00006  -0.00022   2.60186
   R13        1.91138   0.00000   0.00000   0.00000   0.00000   1.91138
   R14        2.53041   0.00009   0.00004  -0.00001   0.00003   2.53044
   R15        2.03591  -0.00005  -0.00001  -0.00002  -0.00002   2.03588
   R16        4.16790  -0.00022  -0.00202   0.00406   0.00204   4.16994
   R17        2.91784   0.00001   0.00013   0.00008   0.00019   2.91803
   R18        2.07300  -0.00004   0.00004  -0.00007  -0.00001   2.07299
   R19        2.07763  -0.00003   0.00005  -0.00008  -0.00003   2.07760
   R20        2.07567  -0.00004   0.00003  -0.00010  -0.00007   2.07559
   R21        2.92512   0.00024  -0.00051   0.00046  -0.00005   2.92507
   R22        2.07684   0.00001  -0.00004   0.00001  -0.00003   2.07681
   R23        2.07277   0.00004  -0.00001   0.00006   0.00005   2.07282
   R24        2.87987   0.00000   0.00015  -0.00008   0.00008   2.87996
   R25        2.07100  -0.00005   0.00009  -0.00003   0.00005   2.07105
   R26        2.07734  -0.00009   0.00007  -0.00014  -0.00007   2.07727
   R27        2.40391  -0.00009  -0.00014  -0.00063  -0.00077   2.40314
   R28        2.53567   0.00000   0.00004   0.00065   0.00070   2.53637
   R29        4.13038   0.00021   0.00399   0.01128   0.01528   4.14565
   R30        2.41922  -0.00047   0.00033  -0.00728  -0.00694   2.41228
   R31        2.91804   0.00006  -0.00004   0.00017   0.00012   2.91816
   R32        2.07146   0.00000   0.00003  -0.00001   0.00003   2.07149
   R33        2.07044   0.00001  -0.00002   0.00003   0.00001   2.07045
   R34        2.07379   0.00001   0.00000   0.00001   0.00001   2.07379
   R35        2.84789   0.00004   0.00004   0.00009   0.00013   2.84802
   R36        2.07949  -0.00002   0.00000  -0.00005  -0.00004   2.07945
   R37        2.08041  -0.00002   0.00001  -0.00004  -0.00002   2.08039
   R38        2.62013   0.00000  -0.00020  -0.00003  -0.00022   2.61991
   R39        2.65583   0.00010   0.00025   0.00019   0.00044   2.65626
   R40        2.65472  -0.00013   0.00008  -0.00032  -0.00024   2.65449
   R41        2.03362  -0.00001   0.00001  -0.00005  -0.00003   2.03359
   R42        2.59548   0.00001  -0.00016  -0.00006  -0.00023   2.59525
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.53160  -0.00001   0.00025   0.00003   0.00028   2.53189
   R45        2.03545   0.00004   0.00008   0.00011   0.00018   2.03564
   R46        3.78447   0.00031  -0.00050  -0.00403  -0.00453   3.77994
   R47        2.91793   0.00004  -0.00011   0.00013   0.00003   2.91797
   R48        2.07277  -0.00001   0.00003  -0.00003   0.00001   2.07278
   R49        2.07233  -0.00002   0.00004  -0.00005  -0.00001   2.07232
   R50        2.07078   0.00000  -0.00001   0.00003   0.00001   2.07079
   R51        2.84460   0.00005   0.00002   0.00004   0.00007   2.84467
   R52        2.07813  -0.00001  -0.00001  -0.00002  -0.00003   2.07810
   R53        2.07859  -0.00001   0.00000  -0.00003  -0.00004   2.07855
   R54        2.62114   0.00009  -0.00029   0.00005  -0.00023   2.62091
   R55        2.65037  -0.00003   0.00027  -0.00001   0.00027   2.65063
   R56        2.64664  -0.00015   0.00020  -0.00017   0.00003   2.64667
   R57        2.03304   0.00006  -0.00005   0.00009   0.00004   2.03308
   R58        2.59768   0.00001  -0.00022  -0.00003  -0.00025   2.59743
   R59        1.91247   0.00001  -0.00001   0.00000  -0.00001   1.91246
   R60        2.52876  -0.00004   0.00022  -0.00003   0.00019   2.52895
   R61        2.03429   0.00000   0.00007  -0.00006   0.00002   2.03430
   R62        3.70468   0.00011   0.00077   0.00057   0.00134   3.70602
   R63        1.85722  -0.00016  -0.00009  -0.00041  -0.00049   1.85673
   R64        2.17657   0.00021   0.00022   0.00483   0.00506   2.18163
   R65        3.61877   0.00029   0.00008   0.00100   0.00110   3.61987
   R66        2.38989   0.00009  -0.00010  -0.00017  -0.00028   2.38961
   R67        2.59094  -0.00001  -0.00002   0.00036   0.00032   2.59127
   R68        2.86983   0.00004   0.00010   0.00007   0.00017   2.87000
   R69        4.62065   0.00056   0.00711   0.01874   0.02584   4.64649
   R70        2.77064   0.00003  -0.00026   0.00015  -0.00011   2.77053
   R71        1.91381  -0.00001   0.00001  -0.00001   0.00000   1.91381
   R72        2.89801  -0.00008   0.00014  -0.00025  -0.00010   2.89792
   R73        2.07373   0.00000  -0.00007  -0.00004  -0.00011   2.07362
   R74        2.06976  -0.00001   0.00003   0.00000   0.00004   2.06980
   R75        2.41892  -0.00001  -0.00009   0.00020   0.00013   2.41905
   R76        2.54769   0.00014  -0.00005  -0.00006  -0.00010   2.54759
   R77        4.00110  -0.00035   0.00435  -0.01166  -0.00730   3.99380
   R78        1.91748   0.00001  -0.00003   0.00001  -0.00003   1.91746
   R79        2.78649  -0.00004   0.00001   0.00008   0.00009   2.78658
   R80        2.06892  -0.00001  -0.00002  -0.00005  -0.00007   2.06885
   R81        2.06244  -0.00001   0.00003  -0.00001   0.00002   2.06246
   R82        2.07065   0.00012   0.00000   0.00019   0.00019   2.07085
   R83        2.07221  -0.00001  -0.00001  -0.00001  -0.00001   2.07220
   R84        2.06860   0.00000   0.00002  -0.00002   0.00001   2.06861
   R85        2.06935   0.00001  -0.00001   0.00002   0.00002   2.06937
    A1        1.92409   0.00000   0.00001   0.00002   0.00003   1.92412
    A2        1.93510   0.00002  -0.00011   0.00006  -0.00005   1.93504
    A3        1.95229   0.00003  -0.00033  -0.00001  -0.00033   1.95196
    A4        1.88893  -0.00001   0.00013  -0.00003   0.00009   1.88902
    A5        1.87415  -0.00003   0.00036  -0.00009   0.00028   1.87443
    A6        1.88699   0.00000  -0.00004   0.00004   0.00001   1.88700
    A7        1.99049  -0.00005  -0.00025  -0.00042  -0.00067   1.98982
    A8        1.90874  -0.00002   0.00028  -0.00016   0.00013   1.90887
    A9        1.90363   0.00005  -0.00040   0.00033  -0.00007   1.90356
   A10        1.88127   0.00003   0.00037   0.00009   0.00046   1.88174
   A11        1.91887  -0.00001   0.00005   0.00013   0.00018   1.91905
   A12        1.85599   0.00000  -0.00002   0.00005   0.00003   1.85601
   A13        2.30805   0.00008   0.00062   0.00035   0.00098   2.30902
   A14        2.14487  -0.00011  -0.00053  -0.00045  -0.00100   2.14388
   A15        1.83026   0.00003  -0.00008   0.00010   0.00002   1.83028
   A16        1.91967   0.00004  -0.00007   0.00009   0.00002   1.91968
   A17        2.24445  -0.00005   0.00019   0.00016   0.00036   2.24480
   A18        2.11887   0.00001  -0.00011  -0.00027  -0.00038   2.11849
   A19        1.89374  -0.00006   0.00022  -0.00029  -0.00007   1.89368
   A20        2.19199   0.00003   0.00000   0.00011   0.00012   2.19211
   A21        2.19731   0.00003  -0.00022   0.00017  -0.00005   2.19726
   A22        1.92534   0.00010  -0.00013   0.00033   0.00019   1.92554
   A23        2.15879  -0.00009  -0.00001  -0.00027  -0.00028   2.15850
   A24        2.19905  -0.00001   0.00015  -0.00005   0.00009   2.19914
   A25        1.85576  -0.00011   0.00006  -0.00022  -0.00017   1.85560
   A26        2.23648   0.00015  -0.00082  -0.00006  -0.00086   2.23563
   A27        2.19000  -0.00005   0.00069   0.00020   0.00086   2.19087
   A28        1.93713  -0.00002  -0.00024  -0.00018  -0.00042   1.93671
   A29        1.93515   0.00000   0.00003  -0.00001   0.00002   1.93517
   A30        1.93395  -0.00009   0.00028  -0.00020   0.00009   1.93403
   A31        1.88956   0.00001  -0.00005   0.00015   0.00010   1.88966
   A32        1.88443   0.00005  -0.00004   0.00010   0.00006   1.88448
   A33        1.88166   0.00005   0.00001   0.00016   0.00017   1.88183
   A34        1.96539   0.00028  -0.00080   0.00074  -0.00005   1.96534
   A35        1.91544  -0.00008   0.00010  -0.00027  -0.00018   1.91526
   A36        1.91132  -0.00008  -0.00013  -0.00015  -0.00027   1.91105
   A37        1.90109  -0.00010   0.00039  -0.00027   0.00012   1.90121
   A38        1.89334  -0.00008   0.00047   0.00006   0.00053   1.89387
   A39        1.87497   0.00004   0.00000  -0.00015  -0.00015   1.87482
   A40        1.93721  -0.00013  -0.00004   0.00007   0.00008   1.93728
   A41        1.94060  -0.00001   0.00000   0.00009   0.00008   1.94067
   A42        1.90942  -0.00008   0.00087  -0.00049   0.00037   1.90979
   A43        1.90059   0.00010  -0.00043   0.00060   0.00016   1.90075
   A44        1.89069   0.00008   0.00001  -0.00054  -0.00055   1.89014
   A45        1.88389   0.00005  -0.00042   0.00026  -0.00015   1.88374
   A46        2.11646  -0.00015   0.00023   0.00013   0.00037   2.11683
   A47        2.03334   0.00016  -0.00040  -0.00013  -0.00053   2.03282
   A48        2.13257  -0.00001   0.00015  -0.00011   0.00002   2.13259
   A49        1.80626   0.00011  -0.00010  -0.00086  -0.00096   1.80531
   A50        1.85681  -0.00017   0.00062   0.00113   0.00177   1.85858
   A51        1.93846  -0.00002   0.00003   0.00003   0.00006   1.93852
   A52        1.92115   0.00004   0.00005   0.00010   0.00015   1.92130
   A53        1.94246  -0.00001   0.00000  -0.00005  -0.00004   1.94242
   A54        1.88932  -0.00002   0.00000   0.00000  -0.00001   1.88931
   A55        1.88994   0.00002  -0.00015   0.00007  -0.00008   1.88987
   A56        1.88066  -0.00002   0.00007  -0.00015  -0.00008   1.88058
   A57        1.98201  -0.00014   0.00021  -0.00036  -0.00016   1.98185
   A58        1.89990   0.00003   0.00004   0.00006   0.00011   1.90000
   A59        1.90671   0.00003   0.00000  -0.00001  -0.00002   1.90669
   A60        1.90093   0.00005  -0.00016   0.00010  -0.00006   1.90087
   A61        1.91321   0.00007  -0.00016   0.00031   0.00015   1.91336
   A62        1.85689  -0.00003   0.00006  -0.00008  -0.00002   1.85687
   A63        2.32368  -0.00026   0.00067  -0.00068   0.00000   2.32368
   A64        2.13191   0.00032  -0.00073   0.00076   0.00002   2.13194
   A65        1.82745  -0.00006   0.00006  -0.00009  -0.00003   1.82743
   A66        1.91385   0.00008  -0.00004   0.00003  -0.00002   1.91383
   A67        2.25227  -0.00009  -0.00001   0.00000  -0.00001   2.25226
   A68        2.11639   0.00001   0.00002   0.00002   0.00005   2.11644
   A69        1.90386  -0.00003   0.00001   0.00006   0.00006   1.90393
   A70        2.18856   0.00000  -0.00009  -0.00006  -0.00015   2.18841
   A71        2.19003   0.00003   0.00004   0.00003   0.00007   2.19010
   A72        1.91162   0.00002  -0.00008  -0.00016  -0.00024   1.91137
   A73        2.19134   0.00004   0.00018   0.00041   0.00059   2.19193
   A74        2.17906  -0.00006  -0.00012  -0.00028  -0.00040   2.17866
   A75        1.86794  -0.00001   0.00005   0.00018   0.00023   1.86817
   A76        2.19531   0.00026   0.00155   0.00109   0.00267   2.19798
   A77        2.19502  -0.00025  -0.00126  -0.00124  -0.00253   2.19249
   A78        1.94222   0.00000  -0.00003   0.00003  -0.00001   1.94222
   A79        1.94032  -0.00004   0.00006  -0.00010  -0.00004   1.94028
   A80        1.92632  -0.00002   0.00022  -0.00010   0.00012   1.92643
   A81        1.88875   0.00004  -0.00015   0.00020   0.00004   1.88879
   A82        1.87678   0.00000   0.00000  -0.00009  -0.00008   1.87669
   A83        1.88727   0.00002  -0.00011   0.00007  -0.00003   1.88724
   A84        1.96344  -0.00006  -0.00002  -0.00020  -0.00021   1.96323
   A85        1.90747   0.00000   0.00012  -0.00009   0.00003   1.90750
   A86        1.90573   0.00001   0.00003   0.00008   0.00010   1.90583
   A87        1.91014   0.00003  -0.00010   0.00004  -0.00006   1.91009
   A88        1.91813   0.00004  -0.00005   0.00018   0.00013   1.91827
   A89        1.85579  -0.00001   0.00002   0.00000   0.00002   1.85581
   A90        2.30762  -0.00024   0.00038  -0.00043  -0.00005   2.30758
   A91        2.14685   0.00028  -0.00042   0.00048   0.00006   2.14691
   A92        1.82871  -0.00005   0.00004  -0.00005  -0.00001   1.82869
   A93        1.91371   0.00008  -0.00002   0.00011   0.00009   1.91380
   A94        2.25135  -0.00006  -0.00002  -0.00022  -0.00023   2.25112
   A95        2.11810  -0.00002   0.00003   0.00010   0.00012   2.11823
   A96        1.90151  -0.00006   0.00004  -0.00009  -0.00005   1.90146
   A97        2.19113   0.00001   0.00000  -0.00006  -0.00006   2.19107
   A98        2.19043   0.00005  -0.00002   0.00012   0.00010   2.19053
   A99        1.91182   0.00009  -0.00006   0.00014   0.00008   1.91189
   A100       2.19019   0.00001   0.00012   0.00005   0.00016   2.19035
   A101       2.18093  -0.00011  -0.00001  -0.00021  -0.00023   2.18070
   A102       1.86901  -0.00007  -0.00001  -0.00012  -0.00012   1.86888
   A103       2.25071   0.00024   0.00045   0.00078   0.00124   2.25195
   A104       2.15978  -0.00017  -0.00037  -0.00039  -0.00075   2.15904
   A105       1.77719   0.00026   0.00095   0.00107   0.00200   1.77919
   A106       2.09694  -0.00017  -0.00017  -0.00143  -0.00162   2.09532
   A107       2.18523  -0.00012  -0.00227  -0.00123  -0.00348   2.18176
   A108       2.06270  -0.00042  -0.00116  -0.00359  -0.00474   2.05796
   A109       2.12609  -0.00003   0.00012  -0.00061  -0.00050   2.12559
   A110       2.12142   0.00002   0.00012   0.00054   0.00066   2.12208
   A111       2.03556   0.00001  -0.00023   0.00007  -0.00016   2.03540
   A112       2.26233  -0.00024  -0.00160  -0.00453  -0.00612   2.25621
   A113       2.13927  -0.00014  -0.00005  -0.00061  -0.00066   2.13860
   A114       2.07339   0.00005  -0.00003   0.00030   0.00028   2.07367
   A115       2.06841   0.00009   0.00019   0.00031   0.00051   2.06892
   A116       1.98096  -0.00001  -0.00058   0.00006  -0.00050   1.98046
   A117       1.90577   0.00000  -0.00008   0.00017   0.00009   1.90585
   A118       1.90129   0.00007   0.00024   0.00031   0.00054   1.90183
   A119       1.82685   0.00003   0.00040  -0.00030   0.00011   1.82696
   A120       1.94238  -0.00009   0.00000  -0.00017  -0.00019   1.94219
   A121       1.90415  -0.00001   0.00003  -0.00008  -0.00005   1.90410
   A122       2.10994   0.00012   0.00007   0.00014   0.00029   2.11024
   A123       2.03983  -0.00022   0.00001   0.00028   0.00025   2.04008
   A124       2.13243   0.00011  -0.00007  -0.00036  -0.00047   2.13196
   A125       2.13161  -0.00023  -0.00086   0.00219   0.00141   2.13302
   A126       2.06117   0.00002   0.00020  -0.00001   0.00019   2.06136
   A127       2.16139  -0.00001  -0.00014  -0.00023  -0.00036   2.16103
   A128       2.04191  -0.00002   0.00013   0.00013   0.00026   2.04217
   A129       1.91792   0.00000  -0.00040  -0.00018  -0.00058   1.91734
   A130       1.89607   0.00005   0.00018   0.00024   0.00042   1.89648
   A131       1.90445  -0.00007   0.00007  -0.00033  -0.00026   1.90419
   A132       1.91367   0.00000   0.00011   0.00020   0.00031   1.91399
   A133       1.92876   0.00000  -0.00027   0.00020  -0.00008   1.92868
   A134       1.90256   0.00001   0.00032  -0.00012   0.00020   1.90276
   A135       1.90344   0.00003   0.00007   0.00010   0.00017   1.90361
   A136       1.90708  -0.00002  -0.00006  -0.00010  -0.00016   1.90693
   A137       1.97703  -0.00002  -0.00005  -0.00005  -0.00010   1.97693
   A138       1.87617  -0.00002   0.00003  -0.00010  -0.00007   1.87610
   A139       1.89274   0.00001   0.00008   0.00006   0.00014   1.89288
   A140       1.90473   0.00002  -0.00006   0.00008   0.00002   1.90475
   A141       1.69271   0.00003  -0.00079  -0.00096  -0.00175   1.69097
   A142       1.54543   0.00013  -0.00075  -0.00012  -0.00088   1.54456
   A143       1.65646   0.00007   0.00205   0.00241   0.00448   1.66094
   A144       1.59435  -0.00004   0.00191   0.00013   0.00204   1.59638
   A145       1.67548  -0.00001   0.00026  -0.00075  -0.00050   1.67498
   A146       1.54774   0.00008  -0.00010  -0.00026  -0.00034   1.54740
   A147       1.51300  -0.00001   0.00059   0.00038   0.00097   1.51397
   A148       1.45746  -0.00006   0.00018  -0.00120  -0.00103   1.45643
   A149       1.57421   0.00019  -0.00054   0.00109   0.00056   1.57477
   A150       1.61897  -0.00015  -0.00147  -0.00098  -0.00247   1.61650
   A151       1.47673  -0.00029   0.00016  -0.00033  -0.00019   1.47654
   A152       1.49871   0.00004  -0.00170   0.00066  -0.00102   1.49769
   A153       3.18420  -0.00029   0.00070  -0.00402  -0.00329   3.18091
   A154       3.20571   0.00001  -0.00020  -0.00057  -0.00078   3.20493
   A155       3.28706  -0.00001   0.00112  -0.00083   0.00029   3.28735
   A156       3.20189   0.00020   0.00130   0.00229   0.00360   3.20549
   A157       3.35792  -0.00016   0.00018  -0.00156  -0.00140   3.35653
   A158       3.00850   0.00007  -0.00057  -0.00143  -0.00202   3.00648
   A159       3.03639  -0.00020   0.00042  -0.00033   0.00010   3.03649
   A160       3.23118   0.00010   0.00026  -0.00081  -0.00054   3.23064
    D1        3.11199   0.00000   0.00065  -0.00021   0.00044   3.11244
    D2        1.00437   0.00001   0.00014   0.00007   0.00021   1.00458
    D3       -1.01870   0.00000   0.00023  -0.00008   0.00014  -1.01855
    D4        1.02058   0.00001   0.00056  -0.00021   0.00035   1.02092
    D5       -1.08705   0.00002   0.00005   0.00006   0.00011  -1.08694
    D6       -3.11012   0.00001   0.00014  -0.00009   0.00005  -3.11007
    D7       -1.08719  -0.00002   0.00090  -0.00030   0.00060  -1.08659
    D8        3.08837  -0.00001   0.00039  -0.00003   0.00037   3.08874
    D9        1.06530  -0.00002   0.00048  -0.00018   0.00030   1.06561
   D10       -2.15001  -0.00002   0.00485   0.00244   0.00729  -2.14273
   D11        0.99573   0.00001   0.00307   0.00321   0.00628   1.00200
   D12       -0.02714  -0.00005   0.00531   0.00203   0.00734  -0.01980
   D13        3.11860  -0.00003   0.00353   0.00281   0.00633   3.12493
   D14        1.98896  -0.00004   0.00552   0.00221   0.00773   1.99669
   D15       -1.14848  -0.00002   0.00373   0.00298   0.00672  -1.14177
   D16       -3.13691   0.00004  -0.00067  -0.00148  -0.00215  -3.13906
   D17        0.02654   0.00005  -0.00188  -0.00013  -0.00202   0.02453
   D18        0.00108   0.00002   0.00088  -0.00215  -0.00128  -0.00019
   D19       -3.11865   0.00003  -0.00034  -0.00080  -0.00114  -3.11979
   D20        3.13814   0.00000   0.00015   0.00164   0.00179   3.13992
   D21       -0.02083   0.00000   0.00082   0.00091   0.00173  -0.01910
   D22       -0.00028   0.00002  -0.00122   0.00223   0.00101   0.00073
   D23        3.12394   0.00001  -0.00055   0.00150   0.00096   3.12489
   D24       -0.00150  -0.00005  -0.00020   0.00128   0.00107  -0.00043
   D25        3.09517  -0.00005  -0.00169  -0.00085  -0.00255   3.09262
   D26        3.12008  -0.00006   0.00091   0.00005   0.00096   3.12104
   D27       -0.06644  -0.00006  -0.00058  -0.00208  -0.00266  -0.06910
   D28       -0.00066  -0.00005   0.00116  -0.00154  -0.00039  -0.00105
   D29        3.14078   0.00000  -0.00012  -0.00078  -0.00090   3.13988
   D30       -3.12481  -0.00005   0.00048  -0.00082  -0.00034  -3.12514
   D31        0.01663   0.00001  -0.00079  -0.00005  -0.00084   0.01578
   D32        0.00130   0.00006  -0.00059   0.00018  -0.00041   0.00090
   D33       -3.09690   0.00005   0.00091   0.00224   0.00315  -3.09375
   D34       -3.14013   0.00001   0.00072  -0.00061   0.00012  -3.14001
   D35        0.04485   0.00000   0.00222   0.00146   0.00368   0.04853
   D36        2.02199  -0.00004  -0.00119   0.00244   0.00126   2.02325
   D37       -2.58802  -0.00004  -0.00101   0.00168   0.00067  -2.58734
   D38        0.46399  -0.00014  -0.00127   0.00249   0.00121   0.46520
   D39       -1.01440   0.00016  -0.00161   0.00277   0.00116  -1.01324
   D40       -1.17256  -0.00004  -0.00298  -0.00008  -0.00305  -1.17560
   D41        0.50062  -0.00003  -0.00280  -0.00083  -0.00363   0.49699
   D42       -2.73056  -0.00013  -0.00306  -0.00003  -0.00309  -2.73365
   D43        2.07424   0.00016  -0.00339   0.00025  -0.00315   2.07109
   D44        1.06428   0.00001   0.00023   0.00131   0.00154   1.06582
   D45       -3.09802   0.00002   0.00026   0.00127   0.00153  -3.09650
   D46       -1.04383  -0.00002   0.00025   0.00084   0.00109  -1.04275
   D47       -1.03655   0.00001   0.00042   0.00124   0.00168  -1.03487
   D48        1.08433   0.00002   0.00046   0.00120   0.00167   1.08600
   D49        3.13852  -0.00002   0.00045   0.00078   0.00123   3.13975
   D50       -3.12534   0.00001   0.00021   0.00118   0.00139  -3.12394
   D51       -1.00446   0.00002   0.00024   0.00115   0.00138  -1.00307
   D52        1.04974  -0.00002   0.00023   0.00072   0.00094   1.05068
   D53       -1.05616  -0.00002   0.00041  -0.00222  -0.00183  -1.05799
   D54        1.06239   0.00001  -0.00017  -0.00135  -0.00152   1.06087
   D55        3.14155   0.00002  -0.00014  -0.00128  -0.00143   3.14012
   D56        3.09801  -0.00004   0.00053  -0.00217  -0.00165   3.09636
   D57       -1.06662  -0.00001  -0.00005  -0.00130  -0.00134  -1.06797
   D58        1.01253   0.00000  -0.00001  -0.00123  -0.00125   1.01128
   D59        1.06222   0.00001   0.00005  -0.00188  -0.00184   1.06038
   D60       -3.10241   0.00004  -0.00052  -0.00101  -0.00153  -3.10394
   D61       -1.02326   0.00004  -0.00049  -0.00094  -0.00143  -1.02469
   D62       -0.87499  -0.00002   0.00045   0.00070   0.00115  -0.87384
   D63        2.22412   0.00001   0.00010  -0.00240  -0.00228   2.22185
   D64       -3.01685   0.00001   0.00077   0.00014   0.00089  -3.01596
   D65        0.08226   0.00004   0.00042  -0.00296  -0.00253   0.07973
   D66        1.22166  -0.00014   0.00150  -0.00020   0.00129   1.22295
   D67       -1.96242  -0.00012   0.00115  -0.00330  -0.00213  -1.96455
   D68        2.97794  -0.00002   0.00181  -0.00202  -0.00018   2.97777
   D69       -0.11873  -0.00005   0.00219   0.00126   0.00346  -0.11527
   D70       -2.98839  -0.00013  -0.00134  -0.00138  -0.00275  -2.99115
   D71        0.11029  -0.00011  -0.00169  -0.00450  -0.00620   0.10409
   D72        0.07235   0.00011  -0.00205   0.00282   0.00075   0.07309
   D73       -0.04640   0.00007   0.00016   0.00398   0.00414  -0.04226
   D74        2.34883  -0.00001  -0.00141   0.00120  -0.00017   2.34867
   D75       -1.03367   0.00001  -0.00001   0.00034   0.00033  -1.03333
   D76        1.08706  -0.00001  -0.00004   0.00027   0.00023   1.08730
   D77        3.10801  -0.00001   0.00006   0.00020   0.00026   3.10827
   D78       -3.12582   0.00001  -0.00006   0.00026   0.00021  -3.12561
   D79       -1.00509  -0.00001  -0.00009   0.00019   0.00011  -1.00498
   D80        1.01586  -0.00001   0.00001   0.00012   0.00014   1.01600
   D81        1.07348   0.00002  -0.00017   0.00042   0.00024   1.07372
   D82       -3.08898   0.00000  -0.00020   0.00035   0.00014  -3.08883
   D83       -1.06803   0.00000  -0.00010   0.00028   0.00017  -1.06786
   D84       -0.21189   0.00000   0.00069  -0.00354  -0.00285  -0.21474
   D85        2.90848  -0.00003   0.00134  -0.00444  -0.00309   2.90539
   D86       -2.33205   0.00003   0.00061  -0.00345  -0.00284  -2.33489
   D87        0.78833   0.00000   0.00126  -0.00434  -0.00308   0.78525
   D88        1.92603   0.00000   0.00071  -0.00358  -0.00287   1.92316
   D89       -1.23678  -0.00003   0.00136  -0.00447  -0.00311  -1.23989
   D90        3.11605   0.00001  -0.00084   0.00150   0.00067   3.11671
   D91        0.01419   0.00000   0.00017  -0.00008   0.00010   0.01429
   D92       -0.00697   0.00004  -0.00139   0.00227   0.00088  -0.00610
   D93       -3.10883   0.00002  -0.00038   0.00070   0.00031  -3.10852
   D94       -3.11546   0.00000   0.00065  -0.00117  -0.00052  -3.11598
   D95       -0.01340   0.00001  -0.00039  -0.00045  -0.00084  -0.01425
   D96        0.01013  -0.00003   0.00115  -0.00185  -0.00070   0.00942
   D97        3.11218  -0.00002   0.00011  -0.00113  -0.00103   3.11116
   D98        0.00130  -0.00003   0.00114  -0.00188  -0.00074   0.00056
   D99       -2.91252   0.00002  -0.00013  -0.00185  -0.00200  -2.91453
   D100       3.10679  -0.00002   0.00022  -0.00045  -0.00023   3.10657
   D101       0.19297   0.00004  -0.00105  -0.00043  -0.00149   0.19148
   D102      -0.00981   0.00001  -0.00049   0.00076   0.00027  -0.00953
   D103       3.08179   0.00000  -0.00100   0.00018  -0.00082   3.08097
   D104      -3.11183   0.00000   0.00057   0.00004   0.00060  -3.11122
   D105      -0.02023  -0.00001   0.00005  -0.00054  -0.00049  -0.02072
   D106       0.00522   0.00001  -0.00039   0.00067   0.00028   0.00550
   D107       2.91909   0.00004   0.00137   0.00103   0.00240   2.92149
   D108      -3.08681   0.00002   0.00011   0.00121   0.00133  -3.08549
   D109      -0.17294   0.00006   0.00187   0.00158   0.00345  -0.16949
   D110      -0.51225   0.00001   0.00136  -0.00097   0.00038  -0.51187
   D111      -2.07023  -0.00012   0.00216  -0.00065   0.00151  -2.06872
   D112       1.14203   0.00009   0.00342   0.00144   0.00488   1.14691
   D113       2.76243  -0.00007   0.00193   0.00046   0.00240   2.76484
   D114       2.89868   0.00002  -0.00043  -0.00120  -0.00164   2.89704
   D115       1.34070  -0.00011   0.00038  -0.00089  -0.00051   1.34019
   D116      -1.73022   0.00010   0.00163   0.00121   0.00286  -1.72737
   D117      -0.10983  -0.00006   0.00015   0.00023   0.00038  -0.10944
   D118      -1.04815  -0.00003   0.00086  -0.00080   0.00006  -1.04810
   D119       3.10956  -0.00002   0.00091  -0.00066   0.00025   3.10981
   D120       1.08626  -0.00001   0.00080  -0.00065   0.00016   1.08642
   D121       1.05858   0.00000   0.00068  -0.00060   0.00008   1.05866
   D122      -1.06689   0.00001   0.00073  -0.00045   0.00027  -1.06662
   D123      -3.09019   0.00002   0.00062  -0.00044   0.00018  -3.09001
   D124      -3.13042  -0.00001   0.00073  -0.00064   0.00009  -3.13033
   D125       1.02729   0.00000   0.00078  -0.00050   0.00028   1.02757
   D126      -0.99600   0.00001   0.00068  -0.00049   0.00019  -0.99581
   D127       0.50846  -0.00003  -0.00119   0.00397   0.00278   0.51124
   D128      -2.63645   0.00002  -0.00180   0.00455   0.00275  -2.63370
   D129       2.63241  -0.00005  -0.00111   0.00375   0.00263   2.63504
   D130      -0.51249  -0.00001  -0.00172   0.00433   0.00261  -0.50989
   D131      -1.61894  -0.00002  -0.00117   0.00387   0.00270  -1.61624
   D132       1.51934   0.00002  -0.00178   0.00445   0.00267   1.52201
   D133      -3.13752   0.00000   0.00018   0.00154   0.00172  -3.13580
   D134      -0.00251   0.00000  -0.00082  -0.00019  -0.00101  -0.00352
   D135       0.00695  -0.00004   0.00071   0.00103   0.00174   0.00869
   D136      -3.14123  -0.00004  -0.00029  -0.00069  -0.00098   3.14097
   D137       3.13689  -0.00001  -0.00011  -0.00148  -0.00158   3.13531
   D138       0.01126   0.00003  -0.00119   0.00056  -0.00062   0.01064
   D139      -0.00724   0.00002  -0.00057  -0.00104  -0.00161  -0.00884
   D140      -3.13287   0.00006  -0.00165   0.00101  -0.00065  -3.13352
   D141      -0.00416   0.00005  -0.00060  -0.00066  -0.00125  -0.00541
   D142       3.04666   0.00011   0.00071   0.00263   0.00334   3.05000
   D143      -3.13976   0.00005   0.00032   0.00091   0.00123  -3.13853
   D144      -0.08893   0.00011   0.00162   0.00420   0.00582  -0.08311
   D145       0.00497   0.00001   0.00022   0.00067   0.00089   0.00586
   D146      -3.11375   0.00005  -0.00167   0.00196   0.00029  -3.11346
   D147       3.13061  -0.00004   0.00130  -0.00137  -0.00007   3.13054
   D148       0.01189   0.00001  -0.00059  -0.00009  -0.00067   0.01122
   D149      -0.00053  -0.00003   0.00023  -0.00002   0.00021  -0.00033
   D150      -3.05725  -0.00012  -0.00105  -0.00316  -0.00421  -3.06146
   D151       3.11834  -0.00008   0.00211  -0.00129   0.00082   3.11915
   D152       0.06162  -0.00016   0.00083  -0.00443  -0.00360   0.05802
   D153      -1.53614  -0.00008   0.00021  -0.00138  -0.00117  -1.53731
   D154       0.15460  -0.00004  -0.00067  -0.00234  -0.00301   0.15159
   D155       1.65492  -0.00006  -0.00007  -0.00200  -0.00208   1.65284
   D156      -3.13041  -0.00004  -0.00172  -0.00147  -0.00319  -3.13360
   D157       1.50106   0.00001   0.00174   0.00243   0.00416   1.50522
   D158      -3.09139   0.00005   0.00086   0.00146   0.00232  -3.08906
   D159      -1.59106   0.00003   0.00145   0.00180   0.00325  -1.58781
   D160      -0.09321   0.00005  -0.00019   0.00233   0.00214  -0.09106
   D161      -0.00235   0.00004   0.00077  -0.00131  -0.00056  -0.00291
   D162      -2.50497   0.00011   0.00346   0.00096   0.00438  -2.50059
   D163       1.64135   0.00007   0.00150  -0.00057   0.00093   1.64228
   D164      -0.04985   0.00004   0.00233   0.00044   0.00277  -0.04708
   D165      -1.56165   0.00004   0.00170   0.00005   0.00175  -1.55990
   D166      -3.05540   0.00000   0.00325  -0.00070   0.00255  -3.05285
   D167      -0.70452   0.00002   0.00336   0.00143   0.00477  -0.69975
   D168      -2.39572  -0.00002   0.00418   0.00244   0.00661  -2.38911
   D169       2.37566  -0.00001   0.00355   0.00204   0.00559   2.38125
   D170       0.88191  -0.00005   0.00511   0.00130   0.00639   0.88830
   D171       0.78177   0.00025   0.00367   0.00151   0.00516   0.78693
   D172      -2.37598   0.00018   0.00363   0.00129   0.00489  -2.37108
   D173       0.11079  -0.00012  -0.00236  -0.00051  -0.00289   0.10790
   D174      -3.10177  -0.00012  -0.00032  -0.00039  -0.00073  -3.10250
   D175      -3.01540  -0.00005  -0.00232  -0.00031  -0.00264  -3.01804
   D176       0.05522  -0.00005  -0.00028  -0.00019  -0.00048   0.05474
   D177      -1.16830   0.00004  -0.00043  -0.00113  -0.00155  -1.16985
   D178       0.87794   0.00003  -0.00038  -0.00125  -0.00163   0.87631
   D179       3.00538   0.00003  -0.00054  -0.00124  -0.00178   3.00360
   D180       1.95794  -0.00003  -0.00047  -0.00134  -0.00181   1.95613
   D181      -2.27901  -0.00004  -0.00042  -0.00146  -0.00188  -2.28090
   D182      -0.15157  -0.00004  -0.00058  -0.00145  -0.00204  -0.15361
   D183       3.13696   0.00003  -0.00203  -0.00234  -0.00438   3.13258
   D184       1.45399   0.00003  -0.00220  -0.00163  -0.00383   1.45016
   D185      -1.60135   0.00012  -0.00201  -0.00253  -0.00453  -1.60588
   D186      -0.12847  -0.00016  -0.00182  -0.00274  -0.00459  -0.13306
   D187      -1.50491  -0.00012  -0.00011  -0.00346  -0.00360  -1.50851
   D188       0.52570  -0.00009  -0.00001  -0.00370  -0.00371   0.52199
   D189       2.60368  -0.00006   0.00012  -0.00352  -0.00340   2.60028
   D190       1.70746  -0.00012  -0.00214  -0.00358  -0.00574   1.70171
   D191      -2.54511  -0.00009  -0.00204  -0.00381  -0.00585  -2.55097
   D192      -0.46713  -0.00005  -0.00191  -0.00364  -0.00555  -0.47268
   D193       0.88632  -0.00005  -0.00119   0.00428   0.00310   0.88942
   D194      -2.30191  -0.00004  -0.00098   0.00578   0.00480  -2.29711
   D195      -1.19015  -0.00007  -0.00104   0.00424   0.00320  -1.18696
   D196       1.90481  -0.00005  -0.00084   0.00573   0.00490   1.90970
   D197       3.03856  -0.00003  -0.00130   0.00460   0.00330   3.04185
   D198      -0.14967  -0.00002  -0.00110   0.00609   0.00499  -0.14468
   D199       0.83555   0.00025   0.00290  -0.00099   0.00193   0.83748
   D200      -2.25690   0.00025   0.00269  -0.00258   0.00012  -2.25678
   D201      -0.00238   0.00004   0.00051   0.00014   0.00064  -0.00174
   D202      -2.93073   0.00010  -0.00062   0.00074   0.00011  -2.93062
   D203       3.09193   0.00005   0.00071   0.00167   0.00238   3.09432
   D204       0.16358   0.00011  -0.00042   0.00227   0.00186   0.16543
   D205       2.16741  -0.00007  -0.00065   0.00353   0.00287   2.17028
   D206      -2.57027   0.00006  -0.00140   0.00343   0.00202  -2.56825
   D207       0.51278  -0.00014  -0.00253   0.00112  -0.00144   0.51134
   D208      -1.11335  -0.00001  -0.00121   0.00215   0.00093  -1.11242
   D209      -2.42020  -0.00010  -0.00762  -0.01027  -0.01789  -2.43809
   D210      -0.32659  -0.00007  -0.00761  -0.00999  -0.01760  -0.34419
   D211       1.74565  -0.00006  -0.00708  -0.01019  -0.01727   1.72839
   D212       0.93247  -0.00005  -0.00874  -0.00966  -0.01841   0.91406
   D213       3.02608  -0.00001  -0.00874  -0.00938  -0.01812   3.00796
   D214      -1.18486  -0.00001  -0.00820  -0.00958  -0.01778  -1.20265
         Item               Value     Threshold  Converged?
 Maximum Force            0.000556     0.000450     NO 
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.043474     0.001800     NO 
 RMS     Displacement     0.006944     0.001200     NO 
 Predicted change in Energy=-2.136963D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.147316   -2.675344   -3.384058
      2          6           0       -3.386669   -1.333192   -3.550351
      3          6           0       -2.134234   -1.232601   -2.722338
      4          6           0       -1.720989   -0.320981   -1.759984
      5          7           0       -1.080925   -2.154525   -2.820805
      6          6           0       -0.091158   -1.782866   -1.938798
      7          7           0       -0.448123   -0.673244   -1.279727
      8          6           0       -5.231909   -0.768949   -0.086691
      9          6           0       -5.818680    0.282874    0.879630
     10          6           0       -5.113701    1.656020    0.763829
     11          6           0       -3.631280    1.538670    1.097380
     12          8           0       -3.236944    0.958279    2.157959
     13          8           0       -2.773093    2.029451    0.189569
     14          6           0       -2.224694   -3.875258    3.234741
     15          6           0       -0.810344   -3.623260    3.801081
     16          6           0       -0.034649   -2.578332    3.040957
     17          6           0       -0.233425   -1.951357    1.820510
     18          7           0        1.144537   -2.005729    3.548356
     19          6           0        1.608005   -1.068601    2.657808
     20          7           0        0.792012   -1.017871    1.596352
     21          6           0        4.641872   -4.028706   -1.372256
     22          6           0        5.112957   -2.624119   -1.807599
     23          6           0        4.082637   -1.561099   -1.534734
     24          6           0        3.093192   -1.448259   -0.569424
     25          7           0        3.964801   -0.395322   -2.305784
     26          6           0        2.931949    0.364589   -1.810806
     27          7           0        2.386979   -0.253299   -0.756210
     28          1           0       -5.061382   -2.670816   -3.989223
     29          1           0       -4.429662   -2.836954   -2.337793
     30          1           0       -3.541339   -3.531797   -3.710638
     31          1           0       -4.044472   -0.505010   -3.265062
     32          1           0       -3.146399   -1.185486   -4.614400
     33          1           0       -2.249611    0.537043   -1.373970
     34          1           0       -1.061872   -2.964203   -3.426700
     35          1           0        0.831613   -2.324602   -1.813563
     36          1           0       -4.171262   -0.949826    0.127023
     37          1           0       -5.321129   -0.435054   -1.130376
     38          1           0       -5.764369   -1.725028    0.007055
     39          1           0       -6.891025    0.414507    0.678242
     40          1           0       -5.719821   -0.073344    1.912345
     41          1           0       -5.218906    2.071575   -0.244812
     42          1           0       -5.571533    2.362717    1.470445
     43          1           0       -2.823285   -2.957014    3.246558
     44          1           0       -2.742219   -4.629977    3.837218
     45          1           0       -2.180577   -4.244156    2.202140
     46          1           0       -0.898772   -3.307838    4.851587
     47          1           0       -0.247969   -4.569656    3.807171
     48          1           0       -1.038572   -2.076100    1.117499
     49          1           0        1.563369   -2.222923    4.443788
     50          1           0        2.464995   -0.432978    2.805922
     51          1           0        4.426884   -4.061025   -0.297150
     52          1           0        3.735407   -4.327442   -1.912317
     53          1           0        5.420623   -4.772361   -1.575568
     54          1           0        5.350001   -2.637026   -2.881355
     55          1           0        6.050422   -2.379552   -1.286852
     56          1           0        2.840094   -2.130265    0.223219
     57          1           0        4.536919   -0.159334   -3.106534
     58          1           0        2.594663    1.302201   -2.218228
     59          8           0       -0.673516    1.236822    1.086796
     60          1           0       -1.064878    0.817070    1.884310
     61          1           0       -1.605973    1.673955    0.565029
     62          6           0        3.042185    2.674732    1.366676
     63          8           0        2.455512    1.574530    1.577386
     64          7           0        2.364614    3.781321    0.923217
     65          6           0        0.904982    3.810728    0.788804
     66          6           0        0.404986    3.279582   -0.560100
     67          8           0        0.797587    2.146002   -1.006789
     68          7           0       -0.499050    4.034927   -1.215550
     69          1           0        0.460399    3.139183    1.534101
     70          1           0        0.551294    4.831398    0.969901
     71          1           0        2.884920    4.629877    0.736439
     72          1           0       -0.797913    4.903859   -0.785198
     73          6           0       -1.270193    3.565131   -2.381335
     74          1           0       -1.344029    4.365008   -3.125181
     75          1           0       -0.757062    2.705557   -2.816074
     76          1           0       -2.267893    3.255546   -2.050232
     77          6           0        4.531482    2.842023    1.612804
     78          1           0        4.727876    2.762996    2.688736
     79          1           0        5.072657    2.028691    1.118938
     80          1           0        4.923484    3.801141    1.258414
     81         27           0        0.798741    0.403126    0.188606
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1006196      0.0748175      0.0678841
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5183.7739665362 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34274 LenP2D=  125430.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000528   -0.000120    0.000910 Ang=   0.12 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7575 S= 0.5038
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44074905     A.U. after   54 cycles
            NFock= 54  Conv=0.62D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7577 S= 0.5038
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7577,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34274 LenP2D=  125430.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000022057    0.000004209    0.000139449
      3        6          -0.000049893   -0.000096151   -0.000094718
      4        6           0.000055520    0.000114943    0.000143211
      5        7           0.000091441    0.000132664   -0.000064978
      6        6          -0.000124712    0.000114881   -0.000076421
      7        7          -0.000016268   -0.000530198   -0.000089953
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000070187    0.000266545    0.000152555
     10        6           0.000110002   -0.000784166   -0.000143429
     11        6           0.000011473    0.000587318    0.000394219
     12        8          -0.000191713   -0.000315090   -0.000052545
     13        8           0.000418838   -0.000045644   -0.000032478
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000027532    0.000006994    0.000087048
     16        6           0.000158544    0.000092831   -0.000295663
     17        6           0.000076624   -0.000132565    0.000030244
     18        7          -0.000017726   -0.000055158    0.000051213
     19        6          -0.000008189   -0.000011390    0.000097106
     20        7          -0.000097112    0.000317370   -0.000262070
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000006652    0.000019067   -0.000126055
     23        6           0.000419343   -0.000336439    0.000175028
     24        6          -0.000269904   -0.000136229    0.000118175
     25        7          -0.000006178    0.000069818   -0.000031846
     26        6           0.000126467   -0.000039709   -0.000340138
     27        7           0.000047762    0.000173102   -0.000031639
     28        1          -0.000008532    0.000021976    0.000017771
     29        1          -0.000019994   -0.000002445    0.000008798
     30        1          -0.000028217    0.000039043    0.000040555
     31        1          -0.000029240    0.000052365   -0.000043960
     32        1           0.000010160   -0.000059441   -0.000034507
     33        1          -0.000089508    0.000139591   -0.000073944
     34        1          -0.000008710   -0.000010283    0.000011757
     35        1          -0.000022223   -0.000027858    0.000033394
     36        1          -0.000008969   -0.000016890    0.000024114
     37        1           0.000018472   -0.000002600   -0.000029769
     38        1          -0.000034241   -0.000047547   -0.000050701
     39        1          -0.000017569   -0.000042518    0.000015101
     40        1           0.000009847   -0.000049213   -0.000041916
     41        1          -0.000051703    0.000084572   -0.000042425
     42        1          -0.000090451    0.000226643   -0.000057633
     43        1           0.000010213    0.000008385   -0.000030007
     44        1          -0.000013207    0.000005456    0.000007183
     45        1           0.000010752    0.000024763   -0.000002385
     46        1          -0.000009395    0.000022522    0.000005189
     47        1          -0.000027630   -0.000001587   -0.000021825
     48        1          -0.000005580    0.000037883   -0.000011133
     49        1           0.000004446    0.000018721    0.000004602
     50        1          -0.000012698   -0.000025947    0.000006427
     51        1           0.000043416    0.000000329    0.000005436
     52        1           0.000027100   -0.000027001    0.000014057
     53        1           0.000017422   -0.000016591    0.000002683
     54        1          -0.000003784    0.000036462   -0.000001626
     55        1           0.000016364    0.000017956    0.000025628
     56        1          -0.000050614    0.000071039    0.000017139
     57        1          -0.000047672    0.000057826    0.000076289
     58        1          -0.000128246    0.000092535    0.000079481
     59        8          -0.000314323   -0.000406633    0.000003531
     60        1           0.000622008    0.000223172   -0.000065813
     61        1          -0.000643092   -0.000188004   -0.000033054
     62        6           0.000107183   -0.000014816    0.000272186
     63        8           0.000057949   -0.000074326   -0.000693367
     64        7           0.000044652   -0.000088231   -0.000126270
     65        6           0.000031254   -0.000013363    0.000076406
     66        6          -0.000172057    0.000136412   -0.000106822
     67        8           0.000180671    0.000109339   -0.000174605
     68        7          -0.000040668   -0.000086064   -0.000009225
     69        1          -0.000035265    0.000028134    0.000042141
     70        1          -0.000014199    0.000016670   -0.000009742
     71        1           0.000000797    0.000009913    0.000044522
     72        1           0.000022289   -0.000040254    0.000017985
     73        6           0.000034336    0.000024823    0.000012460
     74        1          -0.000032595    0.000008238   -0.000035524
     75        1          -0.000003904   -0.000023044    0.000032834
     76        1          -0.000077337    0.000039654   -0.000048482
     77        6           0.000016314    0.000004850    0.000061372
     78        1           0.000009651    0.000006694    0.000010892
     79        1          -0.000009251    0.000013733   -0.000014723
     80        1          -0.000011748   -0.000008014    0.000001036
     81       27           0.000007749    0.000265989    0.001087542
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001087542 RMS     0.000161703

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000428682 RMS     0.000086245
 Search for a local minimum.
 Step number  15 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15
 DE= -3.47D-05 DEPred=-2.14D-05 R= 1.62D+00
 TightC=F SS=  1.41D+00  RLast= 6.80D-02 DXNew= 1.0693D+00 2.0388D-01
 Trust test= 1.62D+00 RLast= 6.80D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00179   0.00228   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00263   0.00342   0.00402   0.00468   0.00516
     Eigenvalues ---    0.00532   0.00558   0.00718   0.00736   0.00836
     Eigenvalues ---    0.00971   0.01077   0.01242   0.01270   0.01303
     Eigenvalues ---    0.01371   0.01399   0.01405   0.01457   0.01526
     Eigenvalues ---    0.01550   0.01726   0.01802   0.01830   0.01847
     Eigenvalues ---    0.01892   0.01924   0.01953   0.01998   0.02115
     Eigenvalues ---    0.02139   0.02165   0.02199   0.02270   0.02277
     Eigenvalues ---    0.02308   0.02428   0.02575   0.02780   0.02835
     Eigenvalues ---    0.02975   0.03270   0.03292   0.03681   0.03866
     Eigenvalues ---    0.04017   0.04122   0.04227   0.04578   0.04661
     Eigenvalues ---    0.04817   0.05218   0.05333   0.05359   0.05379
     Eigenvalues ---    0.05386   0.05390   0.05400   0.05442   0.05473
     Eigenvalues ---    0.05502   0.05512   0.05534   0.05554   0.05743
     Eigenvalues ---    0.06266   0.06799   0.06890   0.06909   0.07052
     Eigenvalues ---    0.07446   0.07464   0.07553   0.07665   0.08195
     Eigenvalues ---    0.08292   0.09105   0.09219   0.09363   0.09508
     Eigenvalues ---    0.09533   0.09631   0.10096   0.10623   0.11197
     Eigenvalues ---    0.11721   0.11896   0.12370   0.12634   0.12862
     Eigenvalues ---    0.12995   0.13019   0.13466   0.14054   0.14591
     Eigenvalues ---    0.15176   0.15790   0.15962   0.15971   0.15977
     Eigenvalues ---    0.15983   0.15989   0.15991   0.15996   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16005   0.16011
     Eigenvalues ---    0.16017   0.16023   0.16056   0.16088   0.16152
     Eigenvalues ---    0.16874   0.17160   0.18205   0.20273   0.21376
     Eigenvalues ---    0.21652   0.21959   0.22143   0.22291   0.22681
     Eigenvalues ---    0.22762   0.22844   0.23066   0.23167   0.23490
     Eigenvalues ---    0.23587   0.24306   0.24395   0.24572   0.24805
     Eigenvalues ---    0.25011   0.25396   0.26250   0.27532   0.27844
     Eigenvalues ---    0.27914   0.28011   0.28113   0.28192   0.29404
     Eigenvalues ---    0.29685   0.30124   0.30596   0.31432   0.31572
     Eigenvalues ---    0.31727   0.33594   0.33626   0.33641   0.33682
     Eigenvalues ---    0.33693   0.33754   0.33762   0.33765   0.33807
     Eigenvalues ---    0.33859   0.33971   0.33979   0.33982   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34094   0.34100
     Eigenvalues ---    0.34139   0.34165   0.34173   0.34175   0.34196
     Eigenvalues ---    0.34229   0.34231   0.34259   0.34283   0.34298
     Eigenvalues ---    0.34602   0.35076   0.35163   0.36022   0.36298
     Eigenvalues ---    0.36306   0.36327   0.36366   0.36382   0.39049
     Eigenvalues ---    0.39519   0.39810   0.42394   0.42571   0.42724
     Eigenvalues ---    0.45088   0.45161   0.45286   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45700   0.46218   0.48666   0.48777
     Eigenvalues ---    0.49028   0.49081   0.49531   0.54810   0.55001
     Eigenvalues ---    0.55268   0.55721   0.55981   0.71380   0.71437
     Eigenvalues ---    0.750821000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-1.17774173D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.17032   -0.23506   -1.45768    0.16245    0.35997
 Iteration  1 RMS(Cart)=  0.01621557 RMS(Int)=  0.00013361
 Iteration  2 RMS(Cart)=  0.00024910 RMS(Int)=  0.00002696
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00002696
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00013   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00012   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00008   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00013   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00001   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00005   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00008   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00006   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00012   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00008   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00003   0.00000   0.00000   0.00000   2.81228
    R1        2.93219  -0.00009   0.00047  -0.00032   0.00013   2.93232
    R2        2.07161   0.00002   0.00003   0.00006   0.00010   2.07171
    R3        2.07053   0.00000  -0.00011  -0.00001  -0.00011   2.07042
    R4        2.07644   0.00003  -0.00011   0.00005  -0.00006   2.07638
    R5        2.84359  -0.00003  -0.00028  -0.00007  -0.00036   2.84323
    R6        2.07007  -0.00001  -0.00010   0.00006  -0.00004   2.07004
    R7        2.08020  -0.00002  -0.00004  -0.00006  -0.00011   2.08009
    R8        2.62390  -0.00010  -0.00027  -0.00013  -0.00039   2.62350
    R9        2.65175   0.00004   0.00026   0.00010   0.00036   2.65211
   R10        2.65567  -0.00002   0.00041  -0.00001   0.00040   2.65607
   R11        2.03937  -0.00003  -0.00004  -0.00002  -0.00006   2.03932
   R12        2.60186  -0.00009  -0.00063   0.00011  -0.00053   2.60134
   R13        1.91138   0.00000   0.00000  -0.00001  -0.00001   1.91137
   R14        2.53044   0.00005   0.00019  -0.00010   0.00009   2.53053
   R15        2.03588  -0.00004  -0.00011   0.00003  -0.00007   2.03581
   R16        4.16994  -0.00017  -0.00476   0.00388  -0.00089   4.16905
   R17        2.91803   0.00000   0.00033  -0.00002   0.00025   2.91828
   R18        2.07299  -0.00002  -0.00002   0.00001   0.00004   2.07303
   R19        2.07760  -0.00003  -0.00004  -0.00008  -0.00012   2.07748
   R20        2.07559  -0.00002  -0.00010  -0.00005  -0.00016   2.07543
   R21        2.92507   0.00019  -0.00016   0.00052   0.00037   2.92544
   R22        2.07681   0.00003  -0.00003   0.00005   0.00002   2.07683
   R23        2.07282   0.00002   0.00011  -0.00001   0.00010   2.07292
   R24        2.87996  -0.00002   0.00019  -0.00017   0.00007   2.88002
   R25        2.07105  -0.00007   0.00006  -0.00014  -0.00008   2.07097
   R26        2.07727  -0.00006  -0.00013  -0.00005  -0.00019   2.07708
   R27        2.40314  -0.00001  -0.00095  -0.00048  -0.00144   2.40169
   R28        2.53637  -0.00003   0.00070   0.00059   0.00128   2.53765
   R29        4.14565   0.00020   0.01984   0.01487   0.03473   4.18039
   R30        2.41228  -0.00041  -0.00673  -0.00573  -0.01243   2.39985
   R31        2.91816   0.00004   0.00022   0.00002   0.00019   2.91835
   R32        2.07149  -0.00001   0.00007  -0.00007   0.00001   2.07150
   R33        2.07045   0.00001   0.00000   0.00002   0.00003   2.07048
   R34        2.07379   0.00000   0.00000   0.00001   0.00001   2.07380
   R35        2.84802   0.00000   0.00021  -0.00017   0.00002   2.84804
   R36        2.07945  -0.00001  -0.00007   0.00002  -0.00006   2.07939
   R37        2.08039  -0.00002  -0.00004  -0.00004  -0.00008   2.08031
   R38        2.61991   0.00008  -0.00048   0.00027  -0.00020   2.61972
   R39        2.65626  -0.00003   0.00091  -0.00032   0.00058   2.65684
   R40        2.65449  -0.00013  -0.00040  -0.00038  -0.00078   2.65371
   R41        2.03359   0.00000  -0.00003   0.00001  -0.00002   2.03357
   R42        2.59525   0.00005  -0.00036   0.00008  -0.00029   2.59496
   R43        1.91264   0.00000   0.00001   0.00000   0.00001   1.91264
   R44        2.53189  -0.00005   0.00054  -0.00003   0.00051   2.53240
   R45        2.03564   0.00000   0.00035  -0.00005   0.00029   2.03593
   R46        3.77994   0.00036  -0.00322  -0.00174  -0.00496   3.77498
   R47        2.91797   0.00005   0.00001   0.00021   0.00024   2.91821
   R48        2.07278  -0.00001   0.00002  -0.00005  -0.00003   2.07275
   R49        2.07232  -0.00002   0.00000  -0.00004  -0.00004   2.07228
   R50        2.07079   0.00000   0.00000   0.00003   0.00002   2.07081
   R51        2.84467   0.00004   0.00007   0.00006   0.00014   2.84481
   R52        2.07810   0.00000  -0.00004   0.00001  -0.00003   2.07807
   R53        2.07855   0.00000  -0.00005   0.00000  -0.00005   2.07850
   R54        2.62091   0.00020  -0.00055   0.00045  -0.00010   2.62080
   R55        2.65063  -0.00013   0.00059  -0.00034   0.00025   2.65089
   R56        2.64667  -0.00017   0.00000  -0.00022  -0.00021   2.64646
   R57        2.03308   0.00005   0.00004   0.00006   0.00010   2.03318
   R58        2.59743   0.00010  -0.00051   0.00031  -0.00020   2.59723
   R59        1.91246   0.00001   0.00000   0.00002   0.00001   1.91248
   R60        2.52895  -0.00011   0.00047  -0.00023   0.00024   2.52920
   R61        2.03430  -0.00002   0.00012  -0.00013  -0.00001   2.03429
   R62        3.70602   0.00005   0.00155   0.00082   0.00238   3.70840
   R63        1.85673  -0.00011  -0.00072  -0.00021  -0.00091   1.85583
   R64        2.18163   0.00022   0.00477   0.00497   0.00977   2.19140
   R65        3.61987   0.00020   0.00221   0.00066   0.00291   3.62278
   R66        2.38961   0.00015  -0.00031  -0.00006  -0.00039   2.38921
   R67        2.59127   0.00003   0.00020   0.00042   0.00062   2.59189
   R68        2.87000  -0.00001   0.00033  -0.00021   0.00012   2.87012
   R69        4.64649   0.00043   0.03449   0.02071   0.05514   4.70163
   R70        2.77053   0.00002  -0.00033  -0.00010  -0.00042   2.77011
   R71        1.91381   0.00000  -0.00001   0.00001   0.00000   1.91381
   R72        2.89792  -0.00006  -0.00004   0.00000   0.00002   2.89794
   R73        2.07362   0.00001  -0.00015  -0.00003  -0.00019   2.07343
   R74        2.06980  -0.00001   0.00006   0.00001   0.00006   2.06986
   R75        2.41905   0.00005   0.00000   0.00033   0.00037   2.41942
   R76        2.54759   0.00010   0.00001  -0.00030  -0.00029   2.54730
   R77        3.99380  -0.00029  -0.00378  -0.00641  -0.01021   3.98360
   R78        1.91746   0.00002  -0.00003   0.00001  -0.00002   1.91744
   R79        2.78658   0.00002  -0.00003   0.00057   0.00054   2.78711
   R80        2.06885  -0.00003  -0.00005  -0.00023  -0.00028   2.06857
   R81        2.06246   0.00000   0.00002   0.00009   0.00010   2.06256
   R82        2.07085   0.00010   0.00036   0.00010   0.00046   2.07131
   R83        2.07220  -0.00001  -0.00004   0.00002  -0.00002   2.07218
   R84        2.06861   0.00000   0.00004  -0.00004   0.00000   2.06861
   R85        2.06937   0.00000   0.00002   0.00000   0.00002   2.06939
    A1        1.92412   0.00001   0.00002   0.00010   0.00012   1.92424
    A2        1.93504   0.00001  -0.00005  -0.00009  -0.00014   1.93491
    A3        1.95196   0.00005  -0.00053   0.00025  -0.00026   1.95170
    A4        1.88902  -0.00001   0.00011  -0.00008   0.00002   1.88904
    A5        1.87443  -0.00005   0.00039  -0.00018   0.00021   1.87463
    A6        1.88700  -0.00001   0.00008  -0.00001   0.00007   1.88707
    A7        1.98982  -0.00002  -0.00131  -0.00017  -0.00150   1.98831
    A8        1.90887  -0.00002   0.00012  -0.00012   0.00002   1.90889
    A9        1.90356   0.00004  -0.00007   0.00029   0.00023   1.90379
   A10        1.88174   0.00001   0.00089  -0.00007   0.00083   1.88256
   A11        1.91905  -0.00001   0.00039   0.00001   0.00040   1.91945
   A12        1.85601   0.00000   0.00007   0.00007   0.00014   1.85616
   A13        2.30902  -0.00001   0.00181  -0.00024   0.00159   2.31061
   A14        2.14388  -0.00001  -0.00184   0.00032  -0.00154   2.14233
   A15        1.83028   0.00002   0.00003  -0.00007  -0.00004   1.83024
   A16        1.91968   0.00004  -0.00002   0.00015   0.00012   1.91980
   A17        2.24480  -0.00006   0.00055  -0.00024   0.00032   2.24513
   A18        2.11849   0.00002  -0.00055   0.00011  -0.00042   2.11807
   A19        1.89368  -0.00005   0.00002  -0.00004  -0.00003   1.89365
   A20        2.19211   0.00001   0.00024  -0.00014   0.00010   2.19220
   A21        2.19726   0.00004  -0.00024   0.00020  -0.00004   2.19722
   A22        1.92554   0.00006   0.00021   0.00004   0.00026   1.92580
   A23        2.15850  -0.00005  -0.00056   0.00014  -0.00043   2.15808
   A24        2.19914  -0.00002   0.00035  -0.00018   0.00017   2.19931
   A25        1.85560  -0.00008  -0.00024  -0.00007  -0.00031   1.85529
   A26        2.23563   0.00026  -0.00108   0.00033  -0.00070   2.23493
   A27        2.19087  -0.00018   0.00108  -0.00026   0.00079   2.19166
   A28        1.93671   0.00003  -0.00062   0.00021  -0.00042   1.93629
   A29        1.93517   0.00001   0.00003   0.00004   0.00009   1.93526
   A30        1.93403  -0.00011  -0.00001  -0.00038  -0.00037   1.93367
   A31        1.88966  -0.00002   0.00006   0.00001   0.00004   1.88969
   A32        1.88448   0.00004   0.00021   0.00007   0.00026   1.88474
   A33        1.88183   0.00005   0.00037   0.00006   0.00044   1.88227
   A34        1.96534   0.00028  -0.00001   0.00088   0.00092   1.96626
   A35        1.91526  -0.00006  -0.00003  -0.00007  -0.00015   1.91511
   A36        1.91105  -0.00005  -0.00062   0.00026  -0.00036   1.91069
   A37        1.90121  -0.00011   0.00026  -0.00053  -0.00027   1.90094
   A38        1.89387  -0.00012   0.00067  -0.00061   0.00006   1.89392
   A39        1.87482   0.00005  -0.00028   0.00002  -0.00025   1.87457
   A40        1.93728  -0.00020  -0.00071   0.00018  -0.00039   1.93689
   A41        1.94067   0.00001  -0.00003  -0.00012  -0.00018   1.94049
   A42        1.90979  -0.00011   0.00040  -0.00101  -0.00065   1.90914
   A43        1.90075   0.00011   0.00024   0.00069   0.00091   1.90166
   A44        1.89014   0.00016  -0.00009  -0.00017  -0.00030   1.88984
   A45        1.88374   0.00005   0.00018   0.00044   0.00064   1.88438
   A46        2.11683  -0.00010   0.00021   0.00048   0.00073   2.11756
   A47        2.03282   0.00015  -0.00031  -0.00011  -0.00039   2.03242
   A48        2.13259  -0.00004   0.00015  -0.00035  -0.00024   2.13234
   A49        1.80531   0.00012  -0.00110  -0.00070  -0.00179   1.80351
   A50        1.85858  -0.00019   0.00223   0.00032   0.00257   1.86114
   A51        1.93852  -0.00002   0.00005  -0.00009  -0.00003   1.93849
   A52        1.92130   0.00002   0.00037  -0.00019   0.00019   1.92148
   A53        1.94242  -0.00001  -0.00011   0.00004  -0.00005   1.94236
   A54        1.88931   0.00000  -0.00008   0.00001  -0.00009   1.88923
   A55        1.88987   0.00003  -0.00012   0.00025   0.00012   1.88999
   A56        1.88058  -0.00001  -0.00013  -0.00001  -0.00014   1.88043
   A57        1.98185  -0.00012  -0.00045  -0.00040  -0.00086   1.98099
   A58        1.90000   0.00001   0.00023  -0.00006   0.00017   1.90018
   A59        1.90669   0.00003   0.00003   0.00005   0.00007   1.90677
   A60        1.90087   0.00005  -0.00003   0.00027   0.00024   1.90111
   A61        1.91336   0.00006   0.00028   0.00011   0.00039   1.91375
   A62        1.85687  -0.00002  -0.00003   0.00006   0.00003   1.85690
   A63        2.32368  -0.00028  -0.00010  -0.00088  -0.00097   2.32270
   A64        2.13194   0.00032   0.00015   0.00087   0.00100   2.13294
   A65        1.82743  -0.00004  -0.00004   0.00001  -0.00002   1.82740
   A66        1.91383   0.00005   0.00004  -0.00003   0.00000   1.91383
   A67        2.25226  -0.00006  -0.00030   0.00006  -0.00024   2.25203
   A68        2.11644   0.00001   0.00025  -0.00005   0.00020   2.11664
   A69        1.90393  -0.00003   0.00001  -0.00002  -0.00002   1.90390
   A70        2.18841   0.00001  -0.00028   0.00005  -0.00023   2.18818
   A71        2.19010   0.00002   0.00021  -0.00003   0.00018   2.19028
   A72        1.91137   0.00003  -0.00033  -0.00001  -0.00034   1.91104
   A73        2.19193   0.00000   0.00086   0.00017   0.00103   2.19296
   A74        2.17866  -0.00004  -0.00065  -0.00012  -0.00078   2.17788
   A75        1.86817  -0.00001   0.00032   0.00005   0.00037   1.86854
   A76        2.19798   0.00011   0.00482   0.00057   0.00545   2.20343
   A77        2.19249  -0.00010  -0.00427  -0.00075  -0.00509   2.18740
   A78        1.94222   0.00000   0.00000   0.00004   0.00003   1.94225
   A79        1.94028  -0.00003  -0.00007  -0.00003  -0.00011   1.94016
   A80        1.92643  -0.00003   0.00019  -0.00023  -0.00004   1.92639
   A81        1.88879   0.00004   0.00016   0.00013   0.00030   1.88909
   A82        1.87669   0.00000  -0.00016  -0.00002  -0.00016   1.87653
   A83        1.88724   0.00003  -0.00012   0.00011   0.00000   1.88724
   A84        1.96323  -0.00004  -0.00076   0.00021  -0.00053   1.96270
   A85        1.90750  -0.00002   0.00003  -0.00014  -0.00012   1.90738
   A86        1.90583   0.00000   0.00030  -0.00009   0.00020   1.90603
   A87        1.91009   0.00002  -0.00008   0.00002  -0.00006   1.91002
   A88        1.91827   0.00004   0.00049   0.00007   0.00055   1.91882
   A89        1.85581  -0.00001   0.00007  -0.00009  -0.00002   1.85579
   A90        2.30758  -0.00021  -0.00058  -0.00019  -0.00076   2.30682
   A91        2.14691   0.00027   0.00052   0.00039   0.00092   2.14783
   A92        1.82869  -0.00006   0.00004  -0.00020  -0.00016   1.82853
   A93        1.91380   0.00008   0.00015   0.00024   0.00039   1.91420
   A94        2.25112  -0.00005  -0.00043  -0.00013  -0.00056   2.25055
   A95        2.11823  -0.00003   0.00025  -0.00009   0.00015   2.11838
   A96        1.90146  -0.00005  -0.00012  -0.00001  -0.00012   1.90134
   A97        2.19107   0.00001  -0.00002  -0.00014  -0.00015   2.19091
   A98        2.19053   0.00005   0.00010   0.00014   0.00025   2.19078
   A99        1.91189   0.00010   0.00009   0.00019   0.00028   1.91218
   A100       2.19035  -0.00001   0.00050  -0.00018   0.00033   2.19069
   A101       2.18070  -0.00009  -0.00059  -0.00008  -0.00066   2.18005
   A102       1.86888  -0.00007  -0.00017  -0.00020  -0.00038   1.86850
   A103       2.25195   0.00016   0.00245  -0.00015   0.00229   2.25424
   A104       2.15904  -0.00009  -0.00149   0.00012  -0.00136   2.15767
   A105       1.77919   0.00019   0.00373   0.00004   0.00371   1.78290
   A106       2.09532  -0.00020  -0.00326  -0.00335  -0.00666   2.08866
   A107       2.18176  -0.00002  -0.00528   0.00008  -0.00516   2.17660
   A108       2.05796  -0.00039  -0.00673  -0.00416  -0.01084   2.04712
   A109       2.12559   0.00001  -0.00074  -0.00042  -0.00124   2.12435
   A110       2.12208  -0.00001   0.00093   0.00046   0.00143   2.12352
   A111       2.03540   0.00000  -0.00020  -0.00005  -0.00020   2.03520
   A112       2.25621  -0.00024  -0.00883  -0.00561  -0.01450   2.24171
   A113       2.13860  -0.00012  -0.00118  -0.00057  -0.00180   2.13680
   A114       2.07367   0.00005   0.00050   0.00046   0.00098   2.07465
   A115       2.06892   0.00006   0.00102   0.00006   0.00111   2.07003
   A116       1.98046   0.00003  -0.00100   0.00035  -0.00065   1.97981
   A117       1.90585  -0.00002  -0.00006  -0.00019  -0.00026   1.90559
   A118       1.90183   0.00005   0.00102   0.00005   0.00109   1.90293
   A119       1.82696   0.00001   0.00030  -0.00023   0.00012   1.82708
   A120       1.94219  -0.00007  -0.00027   0.00007  -0.00024   1.94195
   A121       1.90410   0.00000  -0.00002  -0.00008  -0.00010   1.90399
   A122       2.11024   0.00005   0.00036   0.00036   0.00084   2.11108
   A123       2.04008  -0.00016  -0.00021   0.00039   0.00011   2.04019
   A124       2.13196   0.00011  -0.00002  -0.00083  -0.00091   2.13105
   A125       2.13302  -0.00015  -0.00060   0.00247   0.00205   2.13507
   A126       2.06136  -0.00001   0.00038  -0.00022   0.00016   2.06151
   A127       2.16103   0.00003  -0.00043  -0.00019  -0.00062   2.16041
   A128       2.04217  -0.00003   0.00019   0.00023   0.00043   2.04260
   A129       1.91734  -0.00001  -0.00090  -0.00069  -0.00159   1.91575
   A130       1.89648   0.00005   0.00073   0.00035   0.00108   1.89756
   A131       1.90419  -0.00004  -0.00077   0.00035  -0.00042   1.90377
   A132       1.91399  -0.00001   0.00056  -0.00012   0.00044   1.91443
   A133       1.92868   0.00000  -0.00024   0.00018  -0.00006   1.92862
   A134       1.90276   0.00000   0.00064  -0.00007   0.00058   1.90334
   A135       1.90361   0.00002   0.00029   0.00006   0.00035   1.90396
   A136       1.90693  -0.00001  -0.00026  -0.00014  -0.00039   1.90653
   A137       1.97693  -0.00002  -0.00021  -0.00006  -0.00027   1.97666
   A138       1.87610  -0.00001  -0.00012  -0.00004  -0.00016   1.87594
   A139       1.89288   0.00000   0.00028   0.00002   0.00030   1.89318
   A140       1.90475   0.00002   0.00001   0.00016   0.00018   1.90493
   A141       1.69097   0.00009  -0.00224  -0.00026  -0.00246   1.68850
   A142       1.54456   0.00016  -0.00081   0.00037  -0.00046   1.54409
   A143       1.66094  -0.00004   0.00613   0.00288   0.00905   1.66999
   A144       1.59638  -0.00005   0.00395   0.00144   0.00542   1.60180
   A145       1.67498  -0.00001  -0.00040  -0.00065  -0.00107   1.67392
   A146       1.54740   0.00011  -0.00125   0.00052  -0.00070   1.54670
   A147       1.51397  -0.00009   0.00182  -0.00160   0.00023   1.51419
   A148       1.45643  -0.00009  -0.00023  -0.00234  -0.00256   1.45388
   A149       1.57477   0.00015   0.00120  -0.00008   0.00112   1.57589
   A150       1.61650  -0.00004  -0.00496  -0.00076  -0.00576   1.61074
   A151       1.47654  -0.00027  -0.00031  -0.00032  -0.00068   1.47585
   A152       1.49769   0.00007  -0.00334   0.00059  -0.00277   1.49492
   A153       3.18091  -0.00017  -0.00271   0.00093  -0.00173   3.17919
   A154       3.20493  -0.00001  -0.00041  -0.00186  -0.00224   3.20270
   A155       3.28735   0.00004   0.00172   0.00119   0.00296   3.29030
   A156       3.20549   0.00012   0.00531   0.00325   0.00859   3.21408
   A157       3.35653  -0.00026  -0.00119  -0.00530  -0.00653   3.35000
   A158       3.00648   0.00007  -0.00109  -0.00222  -0.00332   3.00316
   A159       3.03649  -0.00017  -0.00064   0.00071   0.00013   3.03662
   A160       3.23064   0.00013  -0.00121   0.00025  -0.00096   3.22968
    D1        3.11244   0.00000   0.00059  -0.00005   0.00055   3.11298
    D2        1.00458   0.00001   0.00024   0.00024   0.00048   1.00506
    D3       -1.01855   0.00000   0.00012   0.00006   0.00017  -1.01838
    D4        1.02092   0.00001   0.00047   0.00005   0.00053   1.02146
    D5       -1.08694   0.00002   0.00012   0.00034   0.00047  -1.08646
    D6       -3.11007   0.00001   0.00000   0.00016   0.00016  -3.10991
    D7       -1.08659  -0.00002   0.00076  -0.00005   0.00071  -1.08588
    D8        3.08874  -0.00001   0.00041   0.00024   0.00065   3.08939
    D9        1.06561  -0.00002   0.00029   0.00006   0.00034   1.06595
   D10       -2.14273  -0.00002   0.00986   0.00302   0.01287  -2.12986
   D11        1.00200  -0.00002   0.00706   0.00148   0.00853   1.01054
   D12       -0.01980  -0.00006   0.00981   0.00270   0.01251  -0.00729
   D13        3.12493  -0.00006   0.00701   0.00117   0.00817   3.13310
   D14        1.99669  -0.00005   0.01060   0.00275   0.01335   2.01004
   D15       -1.14177  -0.00005   0.00780   0.00122   0.00901  -1.13275
   D16       -3.13906   0.00008  -0.00208   0.00062  -0.00147  -3.14052
   D17        0.02453   0.00007  -0.00225  -0.00022  -0.00248   0.02205
   D18       -0.00019   0.00008   0.00035   0.00195   0.00230   0.00211
   D19       -3.11979   0.00007   0.00018   0.00111   0.00129  -3.11850
   D20        3.13992  -0.00003   0.00123   0.00027   0.00150   3.14143
   D21       -0.01910  -0.00001   0.00248   0.00098   0.00345  -0.01565
   D22        0.00073  -0.00003  -0.00091  -0.00091  -0.00181  -0.00108
   D23        3.12489  -0.00001   0.00033  -0.00019   0.00014   3.12503
   D24       -0.00043  -0.00010   0.00036  -0.00229  -0.00194  -0.00237
   D25        3.09262  -0.00008  -0.00401  -0.00230  -0.00635   3.08627
   D26        3.12104  -0.00009   0.00051  -0.00153  -0.00100   3.12003
   D27       -0.06910  -0.00007  -0.00385  -0.00154  -0.00541  -0.07451
   D28       -0.00105  -0.00003   0.00119  -0.00051   0.00068  -0.00037
   D29        3.13988   0.00003  -0.00070   0.00103   0.00032   3.14020
   D30       -3.12514  -0.00005  -0.00006  -0.00122  -0.00128  -3.12643
   D31        0.01578   0.00001  -0.00196   0.00032  -0.00164   0.01414
   D32        0.00090   0.00008  -0.00094   0.00169   0.00075   0.00165
   D33       -3.09375   0.00005   0.00341   0.00168   0.00507  -3.08868
   D34       -3.14001   0.00001   0.00100   0.00011   0.00112  -3.13889
   D35        0.04853  -0.00002   0.00536   0.00010   0.00544   0.05397
   D36        2.02325  -0.00006   0.00020  -0.00557  -0.00533   2.01792
   D37       -2.58734  -0.00005  -0.00024  -0.00617  -0.00642  -2.59377
   D38        0.46520  -0.00017   0.00097  -0.00642  -0.00546   0.45974
   D39       -1.01324   0.00011   0.00084  -0.00628  -0.00546  -1.01870
   D40       -1.17560  -0.00003  -0.00503  -0.00557  -0.01056  -1.18617
   D41        0.49699  -0.00002  -0.00547  -0.00617  -0.01166   0.48533
   D42       -2.73365  -0.00014  -0.00426  -0.00642  -0.01070  -2.74435
   D43        2.07109   0.00014  -0.00439  -0.00628  -0.01069   2.06040
   D44        1.06582  -0.00001   0.00219  -0.00044   0.00175   1.06757
   D45       -3.09650   0.00001   0.00249  -0.00057   0.00192  -3.09458
   D46       -1.04275   0.00000   0.00177  -0.00044   0.00132  -1.04143
   D47       -1.03487  -0.00001   0.00251  -0.00062   0.00193  -1.03295
   D48        1.08600   0.00000   0.00282  -0.00075   0.00210   1.08810
   D49        3.13975   0.00000   0.00209  -0.00061   0.00149   3.14124
   D50       -3.12394   0.00000   0.00203  -0.00047   0.00155  -3.12239
   D51       -1.00307   0.00001   0.00234  -0.00060   0.00172  -1.00135
   D52        1.05068   0.00000   0.00162  -0.00046   0.00112   1.05180
   D53       -1.05799   0.00002   0.00304  -0.00178   0.00122  -1.05678
   D54        1.06087   0.00002   0.00284  -0.00086   0.00197   1.06285
   D55        3.14012   0.00002   0.00331  -0.00104   0.00224  -3.14082
   D56        3.09636  -0.00002   0.00291  -0.00190   0.00098   3.09734
   D57       -1.06797  -0.00002   0.00271  -0.00098   0.00174  -1.06622
   D58        1.01128  -0.00002   0.00318  -0.00116   0.00201   1.01329
   D59        1.06038   0.00004   0.00271  -0.00130   0.00140   1.06178
   D60       -3.10394   0.00005   0.00251  -0.00037   0.00216  -3.10178
   D61       -1.02469   0.00004   0.00298  -0.00056   0.00242  -1.02227
   D62       -0.87384  -0.00008  -0.00709  -0.00059  -0.00769  -0.88153
   D63        2.22185   0.00007  -0.00552  -0.00001  -0.00549   2.21636
   D64       -3.01596  -0.00003  -0.00675  -0.00103  -0.00782  -3.02378
   D65        0.07973   0.00012  -0.00518  -0.00045  -0.00562   0.07411
   D66        1.22295  -0.00023  -0.00708  -0.00183  -0.00892   1.21404
   D67       -1.96455  -0.00008  -0.00551  -0.00125  -0.00672  -1.97126
   D68        2.97777   0.00006   0.00490   0.00078   0.00580   2.98357
   D69       -0.11527  -0.00010   0.00327   0.00016   0.00347  -0.11179
   D70       -2.99115  -0.00011  -0.00775   0.00122  -0.00656  -2.99771
   D71        0.10409   0.00004  -0.00615   0.00183  -0.00431   0.09978
   D72        0.07309   0.00008   0.00116  -0.00193  -0.00083   0.07226
   D73       -0.04226  -0.00001   0.00437  -0.00180   0.00260  -0.03966
   D74        2.34867  -0.00006  -0.00253  -0.00532  -0.00776   2.34091
   D75       -1.03333   0.00000   0.00070  -0.00096  -0.00027  -1.03360
   D76        1.08730  -0.00001   0.00053  -0.00093  -0.00040   1.08689
   D77        3.10827  -0.00001   0.00063  -0.00086  -0.00023   3.10804
   D78       -3.12561   0.00001   0.00052  -0.00079  -0.00026  -3.12587
   D79       -1.00498   0.00000   0.00035  -0.00076  -0.00040  -1.00538
   D80        1.01600  -0.00001   0.00045  -0.00069  -0.00023   1.01577
   D81        1.07372   0.00001   0.00051  -0.00067  -0.00017   1.07355
   D82       -3.08883   0.00000   0.00034  -0.00065  -0.00031  -3.08914
   D83       -1.06786   0.00000   0.00043  -0.00058  -0.00014  -1.06800
   D84       -0.21474  -0.00001  -0.00095  -0.00320  -0.00415  -0.21889
   D85        2.90539  -0.00002  -0.00037  -0.00344  -0.00379   2.90160
   D86       -2.33489   0.00002  -0.00092  -0.00305  -0.00397  -2.33886
   D87        0.78525   0.00000  -0.00033  -0.00329  -0.00362   0.78163
   D88        1.92316  -0.00001  -0.00102  -0.00334  -0.00436   1.91880
   D89       -1.23989  -0.00003  -0.00044  -0.00357  -0.00400  -1.24390
   D90        3.11671  -0.00002  -0.00064  -0.00025  -0.00088   3.11583
   D91        0.01429  -0.00001  -0.00014   0.00021   0.00007   0.01436
   D92       -0.00610  -0.00002  -0.00117  -0.00005  -0.00120  -0.00730
   D93       -3.10852   0.00000  -0.00066   0.00041  -0.00025  -3.10877
   D94       -3.11598   0.00003   0.00047   0.00049   0.00094  -3.11504
   D95       -0.01425   0.00002  -0.00126   0.00056  -0.00071  -0.01495
   D96        0.00942   0.00001   0.00090   0.00030   0.00119   0.01061
   D97        3.11116   0.00000  -0.00083   0.00037  -0.00046   3.11070
   D98        0.00056   0.00001   0.00102  -0.00022   0.00079   0.00135
   D99       -2.91453   0.00004  -0.00220   0.00052  -0.00171  -2.91624
   D100       3.10657   0.00000   0.00055  -0.00064  -0.00008   3.10648
   D101       0.19148   0.00002  -0.00267   0.00010  -0.00258   0.18890
   D102      -0.00953  -0.00001  -0.00030  -0.00045  -0.00075  -0.01028
   D103       3.08097  -0.00001  -0.00289   0.00024  -0.00265   3.07832
   D104      -3.11122   0.00000   0.00145  -0.00053   0.00091  -3.11031
   D105      -0.02072  -0.00001  -0.00114   0.00016  -0.00098  -0.02170
   D106       0.00550   0.00000  -0.00043   0.00041  -0.00002   0.00548
   D107       2.92149   0.00000   0.00429  -0.00011   0.00419   2.92568
   D108      -3.08549   0.00000   0.00208  -0.00028   0.00180  -3.08369
   D109      -0.16949   0.00001   0.00681  -0.00080   0.00600  -0.16349
   D110      -0.51187   0.00004   0.00267  -0.00045   0.00220  -0.50967
   D111      -2.06872  -0.00013   0.00376  -0.00072   0.00305  -2.06567
   D112       1.14691   0.00001   0.00870   0.00252   0.01126   1.15818
   D113       2.76484  -0.00003   0.00376   0.00177   0.00552   2.77036
   D114       2.89704   0.00006  -0.00203   0.00028  -0.00178   2.89526
   D115       1.34019  -0.00011  -0.00094   0.00001  -0.00093   1.33926
   D116      -1.72737   0.00003   0.00400   0.00325   0.00729  -1.72008
   D117      -0.10944  -0.00002  -0.00094   0.00250   0.00155  -0.10790
   D118      -1.04810  -0.00003   0.00001  -0.00164  -0.00162  -1.04971
   D119       3.10981  -0.00002   0.00060  -0.00171  -0.00110   3.10870
   D120       1.08642   0.00000   0.00033  -0.00147  -0.00113   1.08529
   D121       1.05866   0.00000   0.00017  -0.00146  -0.00130   1.05736
   D122      -1.06662   0.00001   0.00076  -0.00153  -0.00079  -1.06740
   D123      -3.09001   0.00002   0.00049  -0.00129  -0.00081  -3.09082
   D124      -3.13033  -0.00001   0.00009  -0.00149  -0.00140  -3.13174
   D125       1.02757   0.00000   0.00068  -0.00156  -0.00089   1.02668
   D126      -0.99581   0.00001   0.00041  -0.00132  -0.00091  -0.99673
   D127       0.51124  -0.00003  -0.00166   0.00101  -0.00065   0.51059
   D128      -2.63370   0.00004   0.00069   0.00288   0.00357  -2.63013
   D129       2.63504  -0.00006  -0.00219   0.00099  -0.00120   2.63385
   D130      -0.50989   0.00001   0.00016   0.00286   0.00302  -0.50687
   D131      -1.61624  -0.00004  -0.00187   0.00093  -0.00094  -1.61718
   D132       1.52201   0.00003   0.00049   0.00280   0.00328   1.52529
   D133      -3.13580  -0.00004   0.00322  -0.00119   0.00204  -3.13376
   D134      -0.00352   0.00001  -0.00157   0.00159   0.00003  -0.00349
   D135       0.00869  -0.00010   0.00119  -0.00281  -0.00162   0.00707
   D136       3.14097  -0.00005  -0.00359  -0.00003  -0.00362   3.13735
   D137       3.13531   0.00003  -0.00275   0.00121  -0.00152   3.13379
   D138       0.01064   0.00004  -0.00181   0.00160  -0.00019   0.01044
   D139      -0.00884   0.00009  -0.00093   0.00264   0.00171  -0.00713
   D140      -3.13352   0.00010   0.00002   0.00303   0.00304  -3.13048
   D141      -0.00541   0.00008  -0.00103   0.00197   0.00094  -0.00447
   D142       3.05000   0.00010   0.00936  -0.00106   0.00831   3.05832
   D143      -3.13853   0.00003   0.00333  -0.00055   0.00277  -3.13575
   D144      -0.08311   0.00006   0.01372  -0.00359   0.01014  -0.07297
   D145       0.00586  -0.00004   0.00032  -0.00153  -0.00120   0.00466
   D146      -3.11346   0.00003  -0.00069   0.00145   0.00077  -3.11270
   D147       3.13054  -0.00005  -0.00063  -0.00191  -0.00253   3.12801
   D148       0.01122   0.00002  -0.00163   0.00106  -0.00056   0.01066
   D149      -0.00033  -0.00002   0.00042  -0.00026   0.00017  -0.00016
   D150      -3.06146  -0.00006  -0.00954   0.00260  -0.00691  -3.06838
   D151       3.11915  -0.00009   0.00145  -0.00321  -0.00177   3.11738
   D152       0.05802  -0.00013  -0.00851  -0.00036  -0.00885   0.04916
   D153      -1.53731  -0.00006   0.00018   0.00017   0.00034  -1.53697
   D154       0.15159   0.00005  -0.00214  -0.00004  -0.00217   0.14942
   D155       1.65284  -0.00006  -0.00026  -0.00185  -0.00210   1.65074
   D156      -3.13360   0.00000  -0.00375  -0.00128  -0.00505  -3.13865
   D157       1.50522  -0.00002   0.01224  -0.00334   0.00888   1.51411
   D158      -3.08906   0.00008   0.00992  -0.00355   0.00638  -3.08269
   D159      -1.58781  -0.00003   0.01179  -0.00536   0.00645  -1.58137
   D160      -0.09106   0.00003   0.00830  -0.00479   0.00349  -0.08757
   D161      -0.00291   0.00001  -0.00081   0.00059  -0.00028  -0.00318
   D162      -2.50059   0.00004   0.00670   0.00418   0.01079  -2.48981
   D163       1.64228   0.00006   0.00361   0.00139   0.00500   1.64728
   D164      -0.04708  -0.00004   0.00602   0.00164   0.00766  -0.03942
   D165      -1.55990   0.00005   0.00412   0.00320   0.00731  -1.55259
   D166      -3.05285  -0.00001   0.00701   0.00255   0.00957  -3.04328
   D167      -0.69975   0.00004   0.00927   0.00636   0.01560  -0.68415
   D168      -2.38911  -0.00005   0.01167   0.00661   0.01825  -2.37086
   D169       2.38125   0.00003   0.00978   0.00817   0.01791   2.39916
   D170       0.88830  -0.00003   0.01266   0.00752   0.02016   0.90846
   D171       0.78693   0.00020   0.01270   0.00485   0.01746   0.80440
   D172      -2.37108   0.00015   0.01252   0.00474   0.01715  -2.35393
   D173       0.10790  -0.00010  -0.00659   0.00049  -0.00619   0.10171
   D174      -3.10250  -0.00010  -0.00059  -0.00034  -0.00101  -3.10351
   D175      -3.01804  -0.00005  -0.00643   0.00060  -0.00590  -3.02395
   D176       0.05474  -0.00005  -0.00043  -0.00023  -0.00073   0.05401
   D177      -1.16985   0.00003  -0.00214  -0.00116  -0.00330  -1.17314
   D178       0.87631   0.00002  -0.00226  -0.00125  -0.00351   0.87280
   D179       3.00360   0.00002  -0.00257  -0.00118  -0.00374   2.99985
   D180       1.95613  -0.00002  -0.00232  -0.00127  -0.00360   1.95253
   D181      -2.28090  -0.00003  -0.00244  -0.00137  -0.00382  -2.28471
   D182      -0.15361  -0.00003  -0.00275  -0.00130  -0.00405  -0.15766
   D183       3.13258   0.00001  -0.00841  -0.00821  -0.01662   3.11596
   D184       1.45016   0.00000  -0.00779  -0.00792  -0.01569   1.43447
   D185      -1.60588   0.00012  -0.00928  -0.00772  -0.01698  -1.62285
   D186      -0.13306  -0.00015  -0.00939  -0.00794  -0.01735  -0.15040
   D187      -1.50851  -0.00010  -0.00308  -0.00470  -0.00784  -1.51635
   D188       0.52199  -0.00008  -0.00334  -0.00489  -0.00826   0.51374
   D189       2.60028  -0.00007  -0.00279  -0.00508  -0.00789   2.59239
   D190       1.70171  -0.00009  -0.00904  -0.00389  -0.01300   1.68871
   D191      -2.55097  -0.00008  -0.00930  -0.00408  -0.01342  -2.56438
   D192      -0.47268  -0.00006  -0.00876  -0.00426  -0.01305  -0.48574
   D193       0.88942  -0.00007  -0.00148   0.00099  -0.00053   0.88889
   D194      -2.29711  -0.00006   0.00159  -0.00107   0.00051  -2.29660
   D195      -1.18696  -0.00007  -0.00106   0.00117   0.00007  -1.18689
   D196       1.90970  -0.00006   0.00201  -0.00089   0.00111   1.91081
   D197       3.04185  -0.00004  -0.00108   0.00137   0.00024   3.04209
   D198      -0.14468  -0.00003   0.00199  -0.00069   0.00128  -0.14339
   D199       0.83748   0.00022   0.00933   0.00069   0.01006   0.84754
   D200      -2.25678   0.00022   0.00611   0.00283   0.00893  -2.24785
   D201      -0.00174   0.00003   0.00112   0.00131   0.00241   0.00067
   D202      -2.93062   0.00009   0.00027   0.00232   0.00257  -2.92805
   D203       3.09432   0.00004   0.00424  -0.00074   0.00351   3.09783
   D204       0.16543   0.00010   0.00339   0.00027   0.00368   0.16911
   D205       2.17028  -0.00007  -0.00041   0.00628   0.00591   2.17619
   D206      -2.56825   0.00009  -0.00118   0.00665   0.00549  -2.56276
   D207       0.51134  -0.00003  -0.00619   0.00352  -0.00267   0.50867
   D208      -1.11242   0.00000  -0.00155   0.00432   0.00281  -1.10961
   D209      -2.43809  -0.00007  -0.02892  -0.01090  -0.03982  -2.47791
   D210      -0.34419  -0.00005  -0.02833  -0.01124  -0.03957  -0.38376
   D211       1.72839  -0.00004  -0.02758  -0.01091  -0.03849   1.68990
   D212       0.91406  -0.00002  -0.02978  -0.00985  -0.03963   0.87443
   D213       3.00796   0.00000  -0.02919  -0.01019  -0.03938   2.96858
   D214      -1.20265   0.00001  -0.02844  -0.00986  -0.03830  -1.24095
         Item               Value     Threshold  Converged?
 Maximum Force            0.000429     0.000450     YES
 RMS     Force            0.000086     0.000300     YES
 Maximum Displacement     0.111289     0.001800     NO 
 RMS     Displacement     0.016245     0.001200     NO 
 Predicted change in Energy=-4.516633D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.158291   -2.668927   -3.379298
      2          6           0       -3.394355   -1.329590   -3.553679
      3          6           0       -2.142156   -1.229177   -2.725638
      4          6           0       -1.729961   -0.322680   -1.758307
      5          7           0       -1.088763   -2.150929   -2.827442
      6          6           0       -0.099256   -1.782643   -1.944163
      7          7           0       -0.456296   -0.675882   -1.280247
      8          6           0       -5.237684   -0.752190   -0.086223
      9          6           0       -5.823068    0.305145    0.875124
     10          6           0       -5.112192    1.675431    0.758894
     11          6           0       -3.631190    1.552123    1.096730
     12          8           0       -3.241999    0.979528    2.162517
     13          8           0       -2.768149    2.032166    0.186778
     14          6           0       -2.242473   -3.862080    3.242696
     15          6           0       -0.825485   -3.615666    3.805163
     16          6           0       -0.048954   -2.573261    3.042409
     17          6           0       -0.248780   -1.949363    1.820675
     18          7           0        1.131802   -2.000408    3.546711
     19          6           0        1.594060   -1.065155    2.653804
     20          7           0        0.776146   -1.016693    1.593378
     21          6           0        4.625393   -4.048324   -1.361152
     22          6           0        5.106518   -2.645047   -1.790147
     23          6           0        4.078565   -1.578183   -1.523005
     24          6           0        3.082049   -1.464396   -0.565190
     25          7           0        3.967953   -0.411755   -2.294385
     26          6           0        2.933848    0.350074   -1.805302
     27          7           0        2.379985   -0.267607   -0.755064
     28          1           0       -5.072178   -2.666136   -3.984838
     29          1           0       -4.441342   -2.823187   -2.332176
     30          1           0       -3.553961   -3.528652   -3.700167
     31          1           0       -4.050110   -0.498112   -3.273383
     32          1           0       -3.153376   -1.188819   -4.618448
     33          1           0       -2.259023    0.532922   -1.367633
     34          1           0       -1.068967   -2.957494   -3.437437
     35          1           0        0.823428   -2.325008   -1.821367
     36          1           0       -4.179086   -0.938282    0.133221
     37          1           0       -5.319902   -0.420116   -1.130998
     38          1           0       -5.776051   -1.704859    0.007507
     39          1           0       -6.894127    0.440854    0.669597
     40          1           0       -5.729674   -0.049113    1.909079
     41          1           0       -5.213783    2.089879   -0.250528
     42          1           0       -5.568797    2.384281    1.463994
     43          1           0       -2.837585   -2.941601    3.256784
     44          1           0       -2.761250   -4.615221    3.846100
     45          1           0       -2.202625   -4.230611    2.209786
     46          1           0       -0.909557   -3.300140    4.855965
     47          1           0       -0.266659   -4.564121    3.809340
     48          1           0       -1.055040   -2.075451    1.119192
     49          1           0        1.551318   -2.215526    4.442330
     50          1           0        2.450306   -0.427643    2.799209
     51          1           0        4.403405   -4.082114   -0.287531
     52          1           0        3.721055   -4.341102   -1.907956
     53          1           0        5.401693   -4.795456   -1.561125
     54          1           0        5.351356   -2.657051   -2.862145
     55          1           0        6.041269   -2.405905   -1.262114
     56          1           0        2.820531   -2.148191    0.223239
     57          1           0        4.544802   -0.177368   -3.092214
     58          1           0        2.600327    1.288271   -2.214456
     59          8           0       -0.667596    1.251367    1.090647
     60          1           0       -1.051051    0.835018    1.893179
     61          1           0       -1.607729    1.683074    0.566678
     62          6           0        3.074858    2.665323    1.352640
     63          8           0        2.477690    1.576195    1.588627
     64          7           0        2.403142    3.773058    0.902172
     65          6           0        0.942649    3.812248    0.782880
     66          6           0        0.425742    3.278254   -0.558519
     67          8           0        0.806045    2.140143   -1.004886
     68          7           0       -0.478982    4.036838   -1.208948
     69          1           0        0.501466    3.147015    1.535675
     70          1           0        0.596971    4.835911    0.962741
     71          1           0        2.929243    4.613295    0.695119
     72          1           0       -0.765887    4.911078   -0.781240
     73          6           0       -1.266697    3.565011   -2.363134
     74          1           0       -1.375630    4.373963   -3.092497
     75          1           0       -0.745319    2.723374   -2.822590
     76          1           0       -2.249467    3.229018   -2.012865
     77          6           0        4.569495    2.819454    1.574159
     78          1           0        4.780997    2.758319    2.648380
     79          1           0        5.093519    1.990344    1.088091
     80          1           0        4.967237    3.766921    1.195608
     81         27           0        0.792615    0.400515    0.185618
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1007213      0.0747321      0.0677621
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5182.1918667687 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34274 LenP2D=  125395.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.000860   -0.000120    0.002204 Ang=   0.27 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7577 S= 0.5038
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44080299     A.U. after   31 cycles
            NFock= 31  Conv=0.31D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7581 S= 0.5041
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7581,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34274 LenP2D=  125395.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000074899    0.000032243    0.000046693
      3        6          -0.000040944    0.000286369   -0.000121135
      4        6           0.000205106   -0.000081994    0.000194490
      5        7           0.000044036   -0.000025192    0.000054123
      6        6           0.000015180    0.000107079   -0.000199067
      7        7          -0.000379408   -0.000549539   -0.000026666
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005626    0.000318466    0.000144927
     10        6           0.000206415   -0.000570862   -0.000059940
     11        6          -0.000130531    0.000318622    0.000293742
     12        8          -0.000132429   -0.000171871   -0.000119824
     13        8           0.000323014    0.000002292   -0.000071807
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000019519   -0.000016687    0.000117325
     16        6           0.000379232    0.000142945   -0.000328601
     17        6          -0.000174759   -0.000212923    0.000146037
     18        7          -0.000299358   -0.000003645    0.000020121
     19        6          -0.000065359   -0.000066898    0.000113016
     20        7           0.000518225    0.000092490   -0.000404795
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000066959    0.000005623   -0.000074015
     23        6           0.000209991   -0.000231524    0.000386130
     24        6          -0.000322208   -0.000009112   -0.000072422
     25        7           0.000160218    0.000161049   -0.000125418
     26        6          -0.000106220   -0.000016062   -0.000258591
     27        7           0.000187561   -0.000194060   -0.000084983
     28        1           0.000006151    0.000031086    0.000006818
     29        1          -0.000016953    0.000007161   -0.000016188
     30        1          -0.000032846    0.000051289    0.000031424
     31        1          -0.000017551    0.000036516   -0.000059503
     32        1           0.000023850   -0.000078709   -0.000028195
     33        1          -0.000059209    0.000060355   -0.000002621
     34        1          -0.000023952   -0.000005884    0.000016012
     35        1           0.000018504   -0.000061063    0.000035801
     36        1          -0.000008161    0.000016594    0.000065072
     37        1           0.000008407    0.000009276   -0.000002285
     38        1          -0.000032639   -0.000010027   -0.000029156
     39        1          -0.000009633   -0.000050288    0.000010842
     40        1           0.000009104   -0.000077769   -0.000034357
     41        1          -0.000022877    0.000076845   -0.000034302
     42        1          -0.000086797    0.000172761   -0.000052212
     43        1           0.000024337    0.000013642   -0.000020828
     44        1           0.000006309    0.000002877    0.000001499
     45        1           0.000009681    0.000017137   -0.000007245
     46        1          -0.000012392    0.000012572    0.000000239
     47        1          -0.000017174    0.000008589   -0.000015697
     48        1           0.000000775    0.000020285    0.000001745
     49        1           0.000022958   -0.000004605    0.000008957
     50        1           0.000007254    0.000071383    0.000007387
     51        1           0.000018646   -0.000002198    0.000002650
     52        1           0.000013774   -0.000019036    0.000002742
     53        1           0.000018421   -0.000021597    0.000006034
     54        1           0.000007379    0.000032844    0.000009263
     55        1           0.000006315   -0.000000313    0.000006045
     56        1           0.000038791   -0.000019058   -0.000057193
     57        1          -0.000022411    0.000015655    0.000041159
     58        1          -0.000033591    0.000046816    0.000057399
     59        8          -0.000087371   -0.000290800    0.000596779
     60        1           0.000452083    0.000193091   -0.000098171
     61        1          -0.000540399   -0.000155292   -0.000117737
     62        6           0.000116513   -0.000065267    0.000169042
     63        8           0.000076113    0.000230794   -0.000480765
     64        7           0.000009556   -0.000002125   -0.000088018
     65        6           0.000088468   -0.000047374    0.000167184
     66        6          -0.000306569    0.000077537   -0.000086150
     67        8           0.000156475    0.000151698   -0.000117228
     68        7           0.000006761   -0.000025272   -0.000076780
     69        1          -0.000043586    0.000049911    0.000046257
     70        1           0.000006228   -0.000004343   -0.000014313
     71        1          -0.000018029   -0.000004004    0.000022288
     72        1          -0.000020781   -0.000020732   -0.000012142
     73        6          -0.000073416    0.000008278    0.000067248
     74        1           0.000026908    0.000014761    0.000005560
     75        1          -0.000016283    0.000001197    0.000007254
     76        1          -0.000002314   -0.000029103   -0.000027577
     77        6          -0.000040648    0.000030077    0.000071965
     78        1           0.000005571    0.000000590   -0.000000487
     79        1          -0.000004787    0.000003247   -0.000009246
     80        1          -0.000002266   -0.000002986   -0.000011115
     81       27          -0.000060354    0.000379783    0.000531317
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000596779 RMS     0.000147209

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000357320 RMS     0.000077127
 Search for a local minimum.
 Step number  16 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   13   14
                                                     15   16
 DE= -5.39D-05 DEPred=-4.52D-05 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 1.49D-01 DXNew= 1.0693D+00 4.4797D-01
 Trust test= 1.19D+00 RLast= 1.49D-01 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00171   0.00228   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00249   0.00342   0.00398   0.00455   0.00514
     Eigenvalues ---    0.00531   0.00556   0.00719   0.00736   0.00812
     Eigenvalues ---    0.00962   0.01068   0.01253   0.01264   0.01303
     Eigenvalues ---    0.01372   0.01402   0.01417   0.01460   0.01502
     Eigenvalues ---    0.01539   0.01708   0.01797   0.01831   0.01848
     Eigenvalues ---    0.01888   0.01929   0.01964   0.02000   0.02116
     Eigenvalues ---    0.02139   0.02162   0.02184   0.02272   0.02278
     Eigenvalues ---    0.02306   0.02405   0.02511   0.02809   0.02863
     Eigenvalues ---    0.02963   0.03258   0.03305   0.03670   0.03906
     Eigenvalues ---    0.04029   0.04128   0.04226   0.04590   0.04663
     Eigenvalues ---    0.04825   0.05205   0.05334   0.05359   0.05380
     Eigenvalues ---    0.05386   0.05391   0.05401   0.05445   0.05475
     Eigenvalues ---    0.05503   0.05512   0.05534   0.05578   0.05736
     Eigenvalues ---    0.06259   0.06779   0.06859   0.06896   0.07050
     Eigenvalues ---    0.07449   0.07464   0.07578   0.07670   0.08125
     Eigenvalues ---    0.08268   0.09049   0.09197   0.09351   0.09486
     Eigenvalues ---    0.09508   0.09621   0.10090   0.10590   0.11046
     Eigenvalues ---    0.11682   0.11873   0.12349   0.12627   0.12866
     Eigenvalues ---    0.12975   0.13019   0.13719   0.14096   0.14425
     Eigenvalues ---    0.15163   0.15790   0.15948   0.15964   0.15977
     Eigenvalues ---    0.15985   0.15988   0.15991   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16004   0.16006   0.16011
     Eigenvalues ---    0.16020   0.16021   0.16074   0.16120   0.16151
     Eigenvalues ---    0.16718   0.17163   0.18279   0.20276   0.21351
     Eigenvalues ---    0.21659   0.21893   0.21967   0.22236   0.22713
     Eigenvalues ---    0.22755   0.22837   0.22927   0.23075   0.23499
     Eigenvalues ---    0.23578   0.24366   0.24396   0.24511   0.24734
     Eigenvalues ---    0.25006   0.25459   0.25928   0.27316   0.27724
     Eigenvalues ---    0.27910   0.27997   0.28116   0.28189   0.29410
     Eigenvalues ---    0.29721   0.30133   0.30622   0.31434   0.31574
     Eigenvalues ---    0.31712   0.33594   0.33626   0.33641   0.33683
     Eigenvalues ---    0.33693   0.33754   0.33759   0.33764   0.33805
     Eigenvalues ---    0.33859   0.33972   0.33979   0.33982   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34094   0.34100
     Eigenvalues ---    0.34133   0.34165   0.34173   0.34175   0.34191
     Eigenvalues ---    0.34229   0.34232   0.34259   0.34282   0.34285
     Eigenvalues ---    0.34602   0.35098   0.35112   0.36022   0.36299
     Eigenvalues ---    0.36307   0.36333   0.36358   0.36367   0.39167
     Eigenvalues ---    0.39532   0.39846   0.42395   0.42565   0.42726
     Eigenvalues ---    0.45098   0.45161   0.45313   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45700   0.46033   0.48684   0.48856
     Eigenvalues ---    0.48958   0.49091   0.49548   0.54812   0.55020
     Eigenvalues ---    0.55270   0.55730   0.55862   0.71407   0.71455
     Eigenvalues ---    0.750061000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-7.34099476D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.21540    0.27423   -0.55879   -0.18807    0.25723
 Iteration  1 RMS(Cart)=  0.00910039 RMS(Int)=  0.00002611
 Iteration  2 RMS(Cart)=  0.00005615 RMS(Int)=  0.00001070
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00001070
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00010   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00017   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00002   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377  -0.00001   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00002   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00009   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00008   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00003   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00006   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00006   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93232  -0.00010  -0.00015  -0.00012  -0.00029   2.93203
    R2        2.07171   0.00000   0.00007  -0.00003   0.00005   2.07176
    R3        2.07042   0.00002  -0.00003   0.00005   0.00002   2.07043
    R4        2.07638   0.00003   0.00002   0.00003   0.00005   2.07643
    R5        2.84323   0.00000  -0.00023   0.00018  -0.00006   2.84317
    R6        2.07004   0.00000  -0.00007   0.00006  -0.00001   2.07003
    R7        2.08009   0.00000  -0.00007   0.00000  -0.00007   2.08002
    R8        2.62350   0.00001  -0.00022   0.00003  -0.00020   2.62330
    R9        2.65211  -0.00004   0.00013   0.00000   0.00014   2.65224
   R10        2.65607  -0.00009  -0.00002  -0.00006  -0.00008   2.65599
   R11        2.03932  -0.00001  -0.00011   0.00006  -0.00005   2.03927
   R12        2.60134   0.00004  -0.00026   0.00018  -0.00008   2.60126
   R13        1.91137   0.00001   0.00000   0.00000  -0.00001   1.91136
   R14        2.53053   0.00002   0.00009  -0.00004   0.00005   2.53058
   R15        2.03581  -0.00002  -0.00008   0.00003  -0.00005   2.03576
   R16        4.16905  -0.00007  -0.00176   0.00074  -0.00103   4.16802
   R17        2.91828  -0.00005   0.00004  -0.00015  -0.00011   2.91817
   R18        2.07303  -0.00002  -0.00005   0.00003  -0.00001   2.07302
   R19        2.07748  -0.00001  -0.00010   0.00004  -0.00006   2.07742
   R20        2.07543   0.00001  -0.00011   0.00006  -0.00006   2.07537
   R21        2.92544   0.00017   0.00071   0.00006   0.00078   2.92622
   R22        2.07683   0.00002   0.00004   0.00002   0.00006   2.07689
   R23        2.07292   0.00000   0.00010  -0.00004   0.00006   2.07298
   R24        2.88002  -0.00009  -0.00006  -0.00029  -0.00035   2.87968
   R25        2.07097  -0.00006  -0.00010  -0.00009  -0.00019   2.07078
   R26        2.07708  -0.00003  -0.00021   0.00003  -0.00018   2.07690
   R27        2.40169   0.00007  -0.00041  -0.00021  -0.00062   2.40107
   R28        2.53765  -0.00002   0.00038   0.00032   0.00070   2.53835
   R29        4.18039   0.00018   0.00924   0.01094   0.02019   4.20058
   R30        2.39985  -0.00032  -0.00426  -0.00344  -0.00769   2.39216
   R31        2.91835   0.00003   0.00016   0.00002   0.00017   2.91853
   R32        2.07150  -0.00002   0.00000  -0.00006  -0.00006   2.07144
   R33        2.07048   0.00000   0.00003  -0.00001   0.00002   2.07050
   R34        2.07380   0.00000   0.00001  -0.00002  -0.00001   2.07379
   R35        2.84804   0.00001   0.00003  -0.00006  -0.00004   2.84800
   R36        2.07939   0.00000  -0.00004   0.00002  -0.00003   2.07936
   R37        2.08031   0.00000  -0.00005   0.00001  -0.00004   2.08026
   R38        2.61972   0.00018  -0.00001   0.00022   0.00020   2.61992
   R39        2.65684  -0.00020   0.00021  -0.00038  -0.00017   2.65667
   R40        2.65371   0.00000  -0.00042   0.00005  -0.00037   2.65334
   R41        2.03357   0.00000  -0.00002   0.00002   0.00000   2.03357
   R42        2.59496   0.00010  -0.00001   0.00004   0.00004   2.59500
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91265
   R44        2.53240  -0.00011   0.00003   0.00006   0.00009   2.53249
   R45        2.03593  -0.00004   0.00011  -0.00006   0.00005   2.03598
   R46        3.77498   0.00025  -0.00032  -0.00070  -0.00103   3.77395
   R47        2.91821   0.00002   0.00019   0.00003   0.00023   2.91844
   R48        2.07275  -0.00001  -0.00004   0.00000  -0.00003   2.07272
   R49        2.07228  -0.00001  -0.00006   0.00000  -0.00006   2.07222
   R50        2.07081   0.00000   0.00002   0.00001   0.00002   2.07083
   R51        2.84481  -0.00001   0.00004  -0.00003   0.00002   2.84483
   R52        2.07807   0.00001  -0.00001   0.00003   0.00002   2.07809
   R53        2.07850   0.00000  -0.00003   0.00000  -0.00003   2.07847
   R54        2.62080   0.00024   0.00008   0.00026   0.00034   2.62114
   R55        2.65089  -0.00020   0.00000  -0.00025  -0.00025   2.65064
   R56        2.64646  -0.00012  -0.00032   0.00003  -0.00028   2.64618
   R57        2.03318   0.00002   0.00011  -0.00008   0.00003   2.03321
   R58        2.59723   0.00014   0.00001   0.00014   0.00015   2.59738
   R59        1.91248   0.00001   0.00001   0.00002   0.00003   1.91250
   R60        2.52920  -0.00014  -0.00002  -0.00001  -0.00004   2.52916
   R61        2.03429  -0.00001  -0.00002   0.00002   0.00001   2.03430
   R62        3.70840  -0.00009  -0.00001   0.00038   0.00037   3.70877
   R63        1.85583   0.00002  -0.00034  -0.00001  -0.00035   1.85547
   R64        2.19140   0.00016   0.00270   0.00277   0.00547   2.19687
   R65        3.62278  -0.00008   0.00159  -0.00061   0.00098   3.62376
   R66        2.38921   0.00012  -0.00004  -0.00006  -0.00010   2.38911
   R67        2.59189   0.00008   0.00014   0.00029   0.00046   2.59235
   R68        2.87012  -0.00005   0.00005  -0.00020  -0.00015   2.86998
   R69        4.70163   0.00014   0.01480   0.01206   0.02684   4.72847
   R70        2.77011   0.00005   0.00006  -0.00011  -0.00004   2.77007
   R71        1.91381   0.00000  -0.00001   0.00000  -0.00001   1.91380
   R72        2.89794  -0.00007  -0.00014  -0.00008  -0.00019   2.89775
   R73        2.07343   0.00002  -0.00002   0.00001  -0.00001   2.07342
   R74        2.06986   0.00001   0.00000   0.00005   0.00005   2.06991
   R75        2.41942   0.00005   0.00012   0.00008   0.00021   2.41963
   R76        2.54730   0.00007   0.00005  -0.00014  -0.00009   2.54721
   R77        3.98360  -0.00027  -0.00612  -0.00253  -0.00867   3.97492
   R78        1.91744   0.00003   0.00002   0.00003   0.00005   1.91749
   R79        2.78711   0.00008   0.00008   0.00037   0.00044   2.78756
   R80        2.06857  -0.00001  -0.00005  -0.00008  -0.00013   2.06844
   R81        2.06256   0.00000  -0.00001   0.00004   0.00004   2.06260
   R82        2.07131   0.00000   0.00025  -0.00012   0.00014   2.07145
   R83        2.07218   0.00000  -0.00002   0.00002   0.00000   2.07218
   R84        2.06861   0.00000   0.00000   0.00000   0.00000   2.06861
   R85        2.06939   0.00000   0.00002  -0.00001   0.00001   2.06940
    A1        1.92424   0.00002   0.00001   0.00017   0.00017   1.92441
    A2        1.93491   0.00000   0.00009  -0.00015  -0.00005   1.93486
    A3        1.95170   0.00007   0.00014   0.00019   0.00034   1.95203
    A4        1.88904  -0.00001  -0.00011  -0.00002  -0.00014   1.88890
    A5        1.87463  -0.00006  -0.00025  -0.00010  -0.00036   1.87427
    A6        1.88707  -0.00002   0.00011  -0.00010   0.00001   1.88708
    A7        1.98831   0.00008  -0.00061   0.00038  -0.00023   1.98808
    A8        1.90889  -0.00003  -0.00028   0.00003  -0.00025   1.90864
    A9        1.90379   0.00002   0.00052  -0.00004   0.00047   1.90426
   A10        1.88256  -0.00003   0.00011  -0.00010   0.00002   1.88258
   A11        1.91945  -0.00005   0.00020  -0.00023  -0.00003   1.91942
   A12        1.85616   0.00001   0.00010  -0.00007   0.00003   1.85618
   A13        2.31061  -0.00016   0.00036  -0.00040  -0.00004   2.31057
   A14        2.14233   0.00014  -0.00048   0.00054   0.00006   2.14240
   A15        1.83024   0.00002   0.00011  -0.00014  -0.00002   1.83022
   A16        1.91980   0.00003   0.00008   0.00008   0.00016   1.91995
   A17        2.24513  -0.00007  -0.00003  -0.00012  -0.00015   2.24498
   A18        2.11807   0.00004  -0.00008   0.00002  -0.00005   2.11802
   A19        1.89365  -0.00005  -0.00024   0.00014  -0.00010   1.89355
   A20        2.19220   0.00000   0.00012  -0.00019  -0.00007   2.19213
   A21        2.19722   0.00005   0.00013   0.00004   0.00017   2.19739
   A22        1.92580   0.00003   0.00030  -0.00018   0.00011   1.92591
   A23        2.15808   0.00000  -0.00034   0.00025  -0.00009   2.15799
   A24        2.19931  -0.00003   0.00004  -0.00007  -0.00003   2.19928
   A25        1.85529  -0.00002  -0.00025   0.00010  -0.00014   1.85515
   A26        2.23493   0.00036   0.00057   0.00044   0.00100   2.23593
   A27        2.19166  -0.00033  -0.00037  -0.00060  -0.00095   2.19071
   A28        1.93629   0.00010  -0.00006   0.00063   0.00057   1.93686
   A29        1.93526   0.00001   0.00000   0.00005   0.00005   1.93531
   A30        1.93367  -0.00008  -0.00044  -0.00029  -0.00072   1.93295
   A31        1.88969  -0.00005   0.00007  -0.00025  -0.00019   1.88950
   A32        1.88474   0.00000   0.00021  -0.00004   0.00017   1.88491
   A33        1.88227   0.00002   0.00025  -0.00013   0.00013   1.88240
   A34        1.96626   0.00020   0.00127   0.00010   0.00140   1.96766
   A35        1.91511  -0.00004  -0.00026   0.00019  -0.00009   1.91502
   A36        1.91069   0.00000  -0.00015   0.00038   0.00022   1.91091
   A37        1.90094  -0.00008  -0.00047  -0.00023  -0.00070   1.90024
   A38        1.89392  -0.00012  -0.00025  -0.00053  -0.00079   1.89314
   A39        1.87457   0.00004  -0.00021   0.00008  -0.00013   1.87445
   A40        1.93689  -0.00009  -0.00032  -0.00022  -0.00050   1.93639
   A41        1.94049  -0.00001  -0.00008  -0.00014  -0.00022   1.94028
   A42        1.90914  -0.00011  -0.00112  -0.00057  -0.00170   1.90744
   A43        1.90166   0.00006   0.00092   0.00011   0.00103   1.90268
   A44        1.88984   0.00011  -0.00019   0.00044   0.00025   1.89009
   A45        1.88438   0.00005   0.00080   0.00040   0.00120   1.88559
   A46        2.11756   0.00000  -0.00022   0.00059   0.00038   2.11794
   A47        2.03242   0.00005   0.00037  -0.00029   0.00009   2.03251
   A48        2.13234  -0.00005  -0.00014  -0.00018  -0.00034   2.13200
   A49        1.80351   0.00004  -0.00048  -0.00091  -0.00139   1.80212
   A50        1.86114  -0.00006   0.00050   0.00094   0.00143   1.86257
   A51        1.93849  -0.00003  -0.00004  -0.00009  -0.00012   1.93836
   A52        1.92148   0.00000   0.00015  -0.00012   0.00003   1.92151
   A53        1.94236  -0.00001  -0.00006   0.00000  -0.00005   1.94231
   A54        1.88923   0.00001  -0.00008   0.00011   0.00003   1.88926
   A55        1.88999   0.00003   0.00017   0.00008   0.00025   1.89024
   A56        1.88043   0.00000  -0.00015   0.00003  -0.00013   1.88031
   A57        1.98099   0.00001  -0.00068   0.00019  -0.00049   1.98050
   A58        1.90018  -0.00003   0.00009  -0.00020  -0.00010   1.90008
   A59        1.90677   0.00000   0.00004   0.00001   0.00006   1.90683
   A60        1.90111   0.00001   0.00026  -0.00004   0.00022   1.90133
   A61        1.91375   0.00001   0.00039   0.00004   0.00044   1.91419
   A62        1.85690   0.00000  -0.00007  -0.00003  -0.00010   1.85679
   A63        2.32270  -0.00015  -0.00108  -0.00020  -0.00129   2.32142
   A64        2.13294   0.00018   0.00118   0.00014   0.00132   2.13426
   A65        1.82740  -0.00003  -0.00010   0.00004  -0.00005   1.82735
   A66        1.91383  -0.00001   0.00010  -0.00014  -0.00005   1.91378
   A67        2.25203  -0.00001  -0.00024   0.00008  -0.00015   2.25187
   A68        2.11664   0.00002   0.00015   0.00008   0.00023   2.11687
   A69        1.90390   0.00004  -0.00004   0.00017   0.00014   1.90404
   A70        2.18818   0.00000  -0.00006   0.00008   0.00002   2.18820
   A71        2.19028  -0.00004   0.00010  -0.00021  -0.00012   2.19017
   A72        1.91104   0.00001  -0.00008  -0.00014  -0.00022   1.91081
   A73        2.19296  -0.00004   0.00033  -0.00010   0.00022   2.19319
   A74        2.17788   0.00003  -0.00029   0.00025  -0.00004   2.17784
   A75        1.86854  -0.00001   0.00012   0.00008   0.00020   1.86874
   A76        2.20343  -0.00021   0.00136  -0.00032   0.00105   2.20447
   A77        2.18740   0.00021  -0.00131   0.00008  -0.00123   2.18617
   A78        1.94225   0.00000   0.00004   0.00001   0.00004   1.94229
   A79        1.94016  -0.00002  -0.00013   0.00000  -0.00014   1.94003
   A80        1.92639  -0.00004  -0.00019  -0.00009  -0.00027   1.92612
   A81        1.88909   0.00002   0.00034  -0.00004   0.00030   1.88939
   A82        1.87653   0.00001  -0.00011   0.00007  -0.00004   1.87649
   A83        1.88724   0.00002   0.00006   0.00006   0.00012   1.88736
   A84        1.96270   0.00002  -0.00043   0.00039  -0.00003   1.96267
   A85        1.90738  -0.00003  -0.00017  -0.00005  -0.00022   1.90716
   A86        1.90603   0.00000   0.00013  -0.00017  -0.00004   1.90599
   A87        1.91002   0.00001   0.00010   0.00009   0.00019   1.91021
   A88        1.91882  -0.00001   0.00039  -0.00019   0.00019   1.91901
   A89        1.85579   0.00000   0.00000  -0.00009  -0.00009   1.85570
   A90        2.30682  -0.00012  -0.00096   0.00002  -0.00093   2.30589
   A91        2.14783   0.00014   0.00102  -0.00005   0.00097   2.14880
   A92        1.82853  -0.00002  -0.00007   0.00003  -0.00004   1.82850
   A93        1.91420  -0.00001   0.00015  -0.00011   0.00004   1.91424
   A94        2.25055   0.00001  -0.00026  -0.00001  -0.00027   2.25028
   A95        2.11838   0.00000   0.00009   0.00013   0.00021   2.11860
   A96        1.90134  -0.00002  -0.00012   0.00005  -0.00007   1.90127
   A97        2.19091   0.00001  -0.00004   0.00002  -0.00002   2.19090
   A98        2.19078   0.00001   0.00011  -0.00009   0.00002   2.19080
   A99        1.91218   0.00004   0.00014  -0.00005   0.00009   1.91227
   A100       2.19069  -0.00004   0.00020  -0.00022  -0.00001   2.19067
   A101       2.18005  -0.00001  -0.00040   0.00028  -0.00012   2.17992
   A102       1.86850   0.00001  -0.00010   0.00006  -0.00005   1.86845
   A103       2.25424  -0.00004   0.00093  -0.00009   0.00082   2.25506
   A104       2.15767   0.00002  -0.00044  -0.00006  -0.00052   2.15715
   A105       1.78290   0.00005   0.00117   0.00043   0.00161   1.78451
   A106       2.08866  -0.00024  -0.00264  -0.00251  -0.00516   2.08350
   A107       2.17660   0.00020  -0.00011   0.00070   0.00060   2.17720
   A108       2.04712  -0.00020  -0.00335  -0.00274  -0.00608   2.04104
   A109       2.12435   0.00000  -0.00069  -0.00004  -0.00077   2.12358
   A110       2.12352  -0.00003   0.00050   0.00017   0.00069   2.12420
   A111       2.03520   0.00002   0.00019  -0.00012   0.00009   2.03529
   A112       2.24171  -0.00027  -0.00441  -0.00448  -0.00895   2.23277
   A113       2.13680   0.00001  -0.00081   0.00022  -0.00062   2.13618
   A114       2.07465   0.00001   0.00045   0.00007   0.00052   2.07517
   A115       2.07003  -0.00002   0.00046  -0.00023   0.00024   2.07027
   A116       1.97981   0.00009   0.00008   0.00013   0.00018   1.98000
   A117       1.90559  -0.00003   0.00000  -0.00014  -0.00015   1.90544
   A118       1.90293   0.00001   0.00038   0.00001   0.00042   1.90335
   A119       1.82708  -0.00002  -0.00031  -0.00019  -0.00048   1.82660
   A120       1.94195  -0.00007  -0.00013   0.00010  -0.00004   1.94191
   A121       1.90399   0.00002  -0.00006   0.00008   0.00002   1.90401
   A122       2.11108  -0.00008   0.00014  -0.00046  -0.00033   2.11075
   A123       2.04019  -0.00009  -0.00022   0.00035   0.00013   2.04032
   A124       2.13105   0.00017   0.00012   0.00019   0.00031   2.13136
   A125       2.13507  -0.00008   0.00034   0.00014   0.00050   2.13557
   A126       2.06151  -0.00003  -0.00005   0.00004  -0.00001   2.06151
   A127       2.16041   0.00009  -0.00009   0.00027   0.00018   2.16059
   A128       2.04260  -0.00006  -0.00005   0.00002  -0.00002   2.04257
   A129       1.91575   0.00000  -0.00025  -0.00051  -0.00076   1.91500
   A130       1.89756   0.00003   0.00033   0.00029   0.00062   1.89818
   A131       1.90377  -0.00005  -0.00049  -0.00002  -0.00051   1.90326
   A132       1.91443  -0.00001   0.00016  -0.00005   0.00011   1.91454
   A133       1.92862   0.00002   0.00016   0.00002   0.00017   1.92879
   A134       1.90334   0.00001   0.00009   0.00029   0.00038   1.90372
   A135       1.90396   0.00000   0.00014  -0.00002   0.00012   1.90407
   A136       1.90653   0.00000  -0.00013  -0.00001  -0.00015   1.90639
   A137       1.97666   0.00000  -0.00010   0.00000  -0.00010   1.97657
   A138       1.87594  -0.00001  -0.00012   0.00002  -0.00010   1.87584
   A139       1.89318  -0.00001   0.00009  -0.00002   0.00007   1.89325
   A140       1.90493   0.00001   0.00012   0.00003   0.00016   1.90508
   A141       1.68850   0.00021  -0.00030   0.00099   0.00070   1.68920
   A142       1.54409   0.00020   0.00067   0.00124   0.00190   1.54599
   A143       1.66999  -0.00018   0.00192   0.00037   0.00228   1.67227
   A144       1.60180  -0.00014   0.00080   0.00066   0.00148   1.60328
   A145       1.67392  -0.00001  -0.00061   0.00036  -0.00025   1.67367
   A146       1.54670   0.00016  -0.00055   0.00085   0.00028   1.54698
   A147       1.51419  -0.00024   0.00002  -0.00199  -0.00196   1.51223
   A148       1.45388  -0.00012  -0.00064  -0.00118  -0.00180   1.45208
   A149       1.57589   0.00007   0.00130  -0.00042   0.00086   1.57676
   A150       1.61074   0.00009  -0.00187  -0.00042  -0.00230   1.60844
   A151       1.47585  -0.00023  -0.00052  -0.00115  -0.00166   1.47420
   A152       1.49492   0.00017  -0.00041   0.00037  -0.00008   1.49484
   A153       3.17919  -0.00014  -0.00317   0.00001  -0.00318   3.17601
   A154       3.20270  -0.00003  -0.00029  -0.00100  -0.00126   3.20144
   A155       3.29030   0.00007   0.00050   0.00165   0.00218   3.29249
   A156       3.21408   0.00002   0.00259   0.00160   0.00418   3.21826
   A157       3.35000  -0.00019  -0.00153  -0.00240  -0.00390   3.34610
   A158       3.00316   0.00008  -0.00002  -0.00004  -0.00005   3.00311
   A159       3.03662  -0.00009  -0.00077  -0.00009  -0.00085   3.03577
   A160       3.22968   0.00018  -0.00090   0.00149   0.00058   3.23026
    D1        3.11298   0.00000  -0.00045   0.00009  -0.00036   3.11262
    D2        1.00506   0.00001   0.00002  -0.00007  -0.00004   1.00502
    D3       -1.01838   0.00000  -0.00023   0.00003  -0.00020  -1.01858
    D4        1.02146   0.00000  -0.00037   0.00010  -0.00027   1.02119
    D5       -1.08646   0.00001   0.00010  -0.00006   0.00005  -1.08642
    D6       -3.10991   0.00000  -0.00015   0.00004  -0.00011  -3.11002
    D7       -1.08588  -0.00002  -0.00067   0.00020  -0.00048  -1.08635
    D8        3.08939   0.00000  -0.00020   0.00004  -0.00016   3.08923
    D9        1.06595  -0.00002  -0.00046   0.00014  -0.00032   1.06563
   D10       -2.12986  -0.00007   0.00034  -0.00324  -0.00290  -2.13276
   D11        1.01054  -0.00001   0.00007  -0.00081  -0.00074   1.00980
   D12       -0.00729  -0.00007  -0.00033  -0.00303  -0.00336  -0.01065
   D13        3.13310  -0.00002  -0.00060  -0.00059  -0.00120   3.13191
   D14        2.01004  -0.00011  -0.00005  -0.00329  -0.00334   2.00670
   D15       -1.13275  -0.00005  -0.00032  -0.00085  -0.00117  -1.13392
   D16       -3.14052   0.00001  -0.00010  -0.00034  -0.00043  -3.14095
   D17        0.02205   0.00005   0.00110   0.00088   0.00198   0.02402
   D18        0.00211  -0.00004   0.00014  -0.00246  -0.00231  -0.00020
   D19       -3.11850   0.00000   0.00134  -0.00124   0.00010  -3.11841
   D20        3.14143   0.00001   0.00023  -0.00005   0.00019  -3.14157
   D21       -0.01565  -0.00002   0.00073  -0.00054   0.00018  -0.01546
   D22       -0.00108   0.00005   0.00003   0.00181   0.00184   0.00076
   D23        3.12503   0.00003   0.00052   0.00132   0.00184   3.12687
   D24       -0.00237   0.00001  -0.00026   0.00220   0.00193  -0.00044
   D25        3.08627   0.00001  -0.00085   0.00086  -0.00001   3.08626
   D26        3.12003  -0.00003  -0.00136   0.00108  -0.00027   3.11976
   D27       -0.07451  -0.00003  -0.00195  -0.00025  -0.00221  -0.07673
   D28       -0.00037  -0.00005  -0.00020  -0.00051  -0.00071  -0.00108
   D29        3.14020   0.00000   0.00020  -0.00009   0.00011   3.14030
   D30       -3.12643  -0.00002  -0.00070  -0.00001  -0.00071  -3.12713
   D31        0.01414   0.00003  -0.00029   0.00041   0.00011   0.01425
   D32        0.00165   0.00002   0.00028  -0.00101  -0.00073   0.00093
   D33       -3.08868   0.00000   0.00085   0.00025   0.00108  -3.08760
   D34       -3.13889  -0.00003  -0.00013  -0.00144  -0.00157  -3.14045
   D35        0.05397  -0.00005   0.00043  -0.00018   0.00024   0.05420
   D36        2.01792   0.00000  -0.00083  -0.00181  -0.00262   2.01530
   D37       -2.59377   0.00001  -0.00134  -0.00132  -0.00266  -2.59643
   D38        0.45974  -0.00017  -0.00044  -0.00281  -0.00324   0.45650
   D39       -1.01870   0.00009  -0.00006  -0.00172  -0.00177  -1.02047
   D40       -1.18617   0.00001  -0.00152  -0.00336  -0.00487  -1.19104
   D41        0.48533   0.00002  -0.00204  -0.00287  -0.00491   0.48042
   D42       -2.74435  -0.00015  -0.00114  -0.00436  -0.00550  -2.74985
   D43        2.06040   0.00010  -0.00076  -0.00327  -0.00403   2.05637
   D44        1.06757  -0.00001   0.00109  -0.00184  -0.00076   1.06681
   D45       -3.09458  -0.00001   0.00116  -0.00192  -0.00076  -3.09534
   D46       -1.04143   0.00001   0.00067  -0.00150  -0.00084  -1.04227
   D47       -1.03295  -0.00002   0.00104  -0.00198  -0.00093  -1.03387
   D48        1.08810  -0.00002   0.00112  -0.00206  -0.00093   1.08716
   D49        3.14124   0.00000   0.00062  -0.00164  -0.00101   3.14024
   D50       -3.12239   0.00000   0.00102  -0.00166  -0.00064  -3.12303
   D51       -1.00135   0.00000   0.00110  -0.00175  -0.00065  -1.00200
   D52        1.05180   0.00002   0.00060  -0.00132  -0.00073   1.05107
   D53       -1.05678   0.00000  -0.00001   0.00055   0.00053  -1.05625
   D54        1.06285   0.00000   0.00089   0.00045   0.00134   1.06418
   D55       -3.14082  -0.00001   0.00112   0.00049   0.00161  -3.13921
   D56        3.09734  -0.00002  -0.00019   0.00040   0.00020   3.09755
   D57       -1.06622  -0.00002   0.00071   0.00030   0.00102  -1.06521
   D58        1.01329  -0.00003   0.00095   0.00035   0.00129   1.01458
   D59        1.06178   0.00004   0.00044   0.00073   0.00117   1.06295
   D60       -3.10178   0.00005   0.00134   0.00063   0.00198  -3.09980
   D61       -1.02227   0.00003   0.00158   0.00067   0.00225  -1.02001
   D62       -0.88153  -0.00003  -0.00594  -0.00316  -0.00910  -0.89063
   D63        2.21636   0.00004  -0.00536  -0.00025  -0.00559   2.21077
   D64       -3.02378   0.00000  -0.00626  -0.00292  -0.00920  -3.03297
   D65        0.07411   0.00007  -0.00567  -0.00002  -0.00568   0.06843
   D66        1.21404  -0.00016  -0.00763  -0.00371  -0.01133   1.20270
   D67       -1.97126  -0.00008  -0.00704  -0.00080  -0.00782  -1.97908
   D68        2.98357   0.00002   0.00072   0.00204   0.00277   2.98634
   D69       -0.11179  -0.00007   0.00009  -0.00104  -0.00095  -0.11275
   D70       -2.99771  -0.00005  -0.00325  -0.00147  -0.00472  -3.00243
   D71        0.09978   0.00003  -0.00266   0.00148  -0.00116   0.09862
   D72        0.07226   0.00004   0.00254   0.00026   0.00278   0.07505
   D73       -0.03966  -0.00002   0.00259  -0.00081   0.00180  -0.03785
   D74        2.34091  -0.00011  -0.00081  -0.00299  -0.00377   2.33714
   D75       -1.03360   0.00000   0.00011   0.00008   0.00019  -1.03341
   D76        1.08689   0.00000   0.00005   0.00002   0.00006   1.08696
   D77        3.10804  -0.00002   0.00004  -0.00011  -0.00008   3.10796
   D78       -3.12587   0.00001   0.00013   0.00009   0.00022  -3.12565
   D79       -1.00538   0.00000   0.00007   0.00003   0.00009  -1.00529
   D80        1.01577  -0.00001   0.00006  -0.00011  -0.00005   1.01571
   D81        1.07355   0.00001   0.00025   0.00013   0.00039   1.07394
   D82       -3.08914   0.00001   0.00019   0.00007   0.00026  -3.08888
   D83       -1.06800  -0.00001   0.00018  -0.00007   0.00012  -1.06788
   D84       -0.21889  -0.00001  -0.00094  -0.00161  -0.00255  -0.22144
   D85        2.90160  -0.00003  -0.00113  -0.00247  -0.00360   2.89800
   D86       -2.33886   0.00001  -0.00079  -0.00146  -0.00224  -2.34110
   D87        0.78163  -0.00001  -0.00097  -0.00232  -0.00329   0.77834
   D88        1.91880   0.00001  -0.00106  -0.00143  -0.00249   1.91631
   D89       -1.24390  -0.00002  -0.00125  -0.00229  -0.00354  -1.24744
   D90        3.11583   0.00002   0.00008   0.00015   0.00022   3.11605
   D91        0.01436  -0.00002  -0.00031  -0.00036  -0.00068   0.01368
   D92       -0.00730   0.00004   0.00022   0.00090   0.00112  -0.00617
   D93       -3.10877   0.00000  -0.00016   0.00039   0.00023  -3.10855
   D94       -3.11504  -0.00002  -0.00001  -0.00044  -0.00044  -3.11549
   D95       -0.01495   0.00002  -0.00007   0.00056   0.00049  -0.01446
   D96        0.01061  -0.00004  -0.00016  -0.00109  -0.00126   0.00936
   D97        3.11070  -0.00001  -0.00023  -0.00009  -0.00032   3.11038
   D98        0.00135  -0.00002  -0.00020  -0.00039  -0.00059   0.00076
   D99       -2.91624  -0.00003  -0.00080   0.00034  -0.00046  -2.91669
   D100       3.10648   0.00001   0.00014   0.00008   0.00022   3.10670
   D101       0.18890   0.00000  -0.00046   0.00081   0.00035   0.18925
   D102      -0.01028   0.00003   0.00004   0.00090   0.00095  -0.00934
   D103       3.07832   0.00003  -0.00078   0.00095   0.00017   3.07849
   D104      -3.11031  -0.00001   0.00011  -0.00011   0.00000  -3.11031
   D105      -0.02170  -0.00001  -0.00071  -0.00006  -0.00077  -0.02248
   D106       0.00548  -0.00001   0.00010  -0.00032  -0.00022   0.00526
   D107       2.92568  -0.00007   0.00111  -0.00110   0.00001   2.92569
   D108      -3.08369   0.00000   0.00089  -0.00036   0.00054  -3.08315
   D109      -0.16349  -0.00006   0.00191  -0.00114   0.00077  -0.16272
   D110      -0.50967   0.00009  -0.00017   0.00236   0.00219  -0.50748
   D111      -2.06567  -0.00014  -0.00075   0.00097   0.00022  -2.06545
   D112       1.15818  -0.00008   0.00169   0.00282   0.00451   1.16269
   D113       2.77036   0.00001  -0.00015   0.00240   0.00224   2.77260
   D114       2.89526   0.00012  -0.00113   0.00323   0.00209   2.89735
   D115       1.33926  -0.00010  -0.00171   0.00183   0.00013   1.33939
   D116      -1.72008  -0.00004   0.00073   0.00368   0.00442  -1.71566
   D117      -0.10790   0.00004  -0.00111   0.00327   0.00214  -0.10575
   D118      -1.04971  -0.00001  -0.00143   0.00022  -0.00121  -1.05093
   D119       3.10870  -0.00002  -0.00116  -0.00012  -0.00128   3.10743
   D120       1.08529   0.00000  -0.00114   0.00011  -0.00102   1.08427
   D121       1.05736   0.00000  -0.00106   0.00017  -0.00089   1.05647
   D122      -1.06740   0.00000  -0.00079  -0.00016  -0.00095  -1.06836
   D123      -3.09082   0.00001  -0.00077   0.00007  -0.00070  -3.09152
   D124      -3.13174   0.00000  -0.00120   0.00019  -0.00101  -3.13274
   D125       1.02668  -0.00001  -0.00092  -0.00015  -0.00107   1.02561
   D126      -0.99673   0.00001  -0.00090   0.00008  -0.00082  -0.99754
   D127       0.51059   0.00000  -0.00086   0.00085   0.00000   0.51058
   D128      -2.63013   0.00001   0.00139  -0.00190  -0.00051  -2.63064
   D129       2.63385  -0.00001  -0.00129   0.00111  -0.00017   2.63367
   D130      -0.50687  -0.00001   0.00096  -0.00164  -0.00068  -0.50755
   D131      -1.61718   0.00000  -0.00101   0.00094  -0.00007  -1.61725
   D132       1.52529   0.00000   0.00124  -0.00182  -0.00057   1.52472
   D133      -3.13376   0.00002   0.00211  -0.00036   0.00174  -3.13202
   D134      -0.00349   0.00003   0.00034   0.00028   0.00062  -0.00287
   D135       0.00707   0.00002   0.00016   0.00202   0.00218   0.00925
   D136       3.13735   0.00003  -0.00161   0.00266   0.00105   3.13840
   D137       3.13379  -0.00002  -0.00184   0.00013  -0.00170   3.13209
   D138       0.01044   0.00003   0.00057   0.00102   0.00160   0.01204
   D139      -0.00713  -0.00002  -0.00011  -0.00198  -0.00209  -0.00922
   D140      -3.13048   0.00003   0.00230  -0.00109   0.00121  -3.12927
   D141      -0.00447  -0.00001  -0.00015  -0.00134  -0.00149  -0.00596
   D142       3.05832  -0.00003   0.00477  -0.00272   0.00206   3.06038
   D143      -3.13575  -0.00002   0.00147  -0.00193  -0.00046  -3.13621
   D144      -0.07297  -0.00004   0.00638  -0.00330   0.00309  -0.06988
   D145       0.00466   0.00001   0.00003   0.00123   0.00126   0.00592
   D146      -3.11270   0.00005   0.00218   0.00093   0.00311  -3.10959
   D147       3.12801  -0.00003  -0.00238   0.00034  -0.00204   3.12597
   D148       0.01066   0.00001  -0.00023   0.00004  -0.00019   0.01046
   D149      -0.00016   0.00000   0.00007   0.00006   0.00013  -0.00003
   D150      -3.06838   0.00002  -0.00460   0.00134  -0.00325  -3.07162
   D151       3.11738  -0.00004  -0.00205   0.00035  -0.00171   3.11567
   D152       0.04916  -0.00002  -0.00672   0.00163  -0.00508   0.04408
   D153      -1.53697  -0.00007  -0.00086   0.00053  -0.00034  -1.53731
   D154       0.14942   0.00016  -0.00109   0.00165   0.00056   0.14998
   D155       1.65074  -0.00010  -0.00107  -0.00055  -0.00159   1.64914
   D156      -3.13865   0.00007  -0.00164  -0.00014  -0.00181  -3.14046
   D157       1.51411  -0.00009   0.00481  -0.00104   0.00377   1.51787
   D158      -3.08269   0.00014   0.00459   0.00008   0.00467  -3.07802
   D159      -1.58137  -0.00012   0.00460  -0.00212   0.00251  -1.57885
   D160      -0.08757   0.00005   0.00404  -0.00172   0.00230  -0.08527
   D161      -0.00318   0.00003  -0.00085   0.00009  -0.00074  -0.00393
   D162      -2.48981  -0.00009   0.00080   0.00120   0.00199  -2.48781
   D163       1.64728   0.00013   0.00144   0.00353   0.00497   1.65225
   D164      -0.03942  -0.00010   0.00181   0.00246   0.00426  -0.03516
   D165      -1.55259   0.00013   0.00177   0.00440   0.00616  -1.54643
   D166      -3.04328  -0.00002   0.00203   0.00405   0.00609  -3.03720
   D167      -0.68415   0.00010   0.00330   0.00546   0.00879  -0.67537
   D168      -2.37086  -0.00013   0.00368   0.00439   0.00808  -2.36278
   D169       2.39916   0.00011   0.00364   0.00634   0.00997   2.40913
   D170       0.90846  -0.00005   0.00389   0.00598   0.00990   0.91837
   D171       0.80440   0.00008   0.00577   0.00320   0.00892   0.81332
   D172      -2.35393   0.00004   0.00553   0.00410   0.00957  -2.34436
   D173       0.10171  -0.00010  -0.00180  -0.00124  -0.00308   0.09863
   D174      -3.10351  -0.00011  -0.00006  -0.00029  -0.00038  -3.10389
   D175      -3.02395  -0.00006  -0.00158  -0.00209  -0.00371  -3.02766
   D176       0.05401  -0.00007   0.00017  -0.00114  -0.00100   0.05301
   D177      -1.17314   0.00002  -0.00081  -0.00094  -0.00174  -1.17488
   D178       0.87280   0.00002  -0.00095  -0.00093  -0.00188   0.87093
   D179       2.99985   0.00003  -0.00095  -0.00090  -0.00185   2.99800
   D180       1.95253  -0.00002  -0.00104  -0.00008  -0.00112   1.95140
   D181      -2.28471  -0.00002  -0.00118  -0.00008  -0.00126  -2.28597
   D182      -0.15766  -0.00001  -0.00118  -0.00005  -0.00123  -0.15890
   D183       3.11596   0.00001  -0.00501  -0.00313  -0.00813   3.10783
   D184       1.43447  -0.00003  -0.00444  -0.00382  -0.00825   1.42622
   D185      -1.62285   0.00015  -0.00545  -0.00233  -0.00779  -1.63064
   D186      -0.15040  -0.00008  -0.00584  -0.00344  -0.00927  -0.15967
   D187      -1.51635  -0.00009  -0.00201  -0.00236  -0.00438  -1.52073
   D188       0.51374  -0.00009  -0.00235  -0.00261  -0.00497   0.50877
   D189       2.59239  -0.00007  -0.00220  -0.00258  -0.00479   2.58760
   D190       1.68871  -0.00008  -0.00375  -0.00331  -0.00709   1.68162
   D191      -2.56438  -0.00008  -0.00409  -0.00356  -0.00768  -2.57206
   D192      -0.48574  -0.00006  -0.00394  -0.00354  -0.00750  -0.49323
   D193       0.88889  -0.00010  -0.00115  -0.00097  -0.00215   0.88674
   D194      -2.29660  -0.00003  -0.00001   0.00078   0.00075  -2.29584
   D195      -1.18689  -0.00010  -0.00099  -0.00074  -0.00176  -1.18865
   D196       1.91081  -0.00003   0.00015   0.00100   0.00115   1.91196
   D197       3.04209  -0.00007  -0.00068  -0.00078  -0.00148   3.04061
   D198      -0.14339   0.00000   0.00047   0.00096   0.00142  -0.14197
   D199       0.84754   0.00012   0.00418   0.00256   0.00674   0.85428
   D200      -2.24785   0.00006   0.00298   0.00072   0.00369  -2.24416
   D201       0.00067   0.00000   0.00033   0.00037   0.00070   0.00137
   D202      -2.92805   0.00001   0.00136  -0.00151  -0.00016  -2.92821
   D203       3.09783   0.00006   0.00149   0.00212   0.00362   3.10145
   D204       0.16911   0.00007   0.00252   0.00024   0.00276   0.17187
   D205       2.17619  -0.00012   0.00053   0.00006   0.00061   2.17680
   D206      -2.56276   0.00008   0.00123   0.00129   0.00254  -2.56022
   D207       0.50867   0.00005  -0.00132  -0.00022  -0.00151   0.50716
   D208      -1.10961  -0.00004   0.00049   0.00014   0.00067  -1.10894
   D209      -2.47791   0.00001  -0.01097  -0.00259  -0.01356  -2.49147
   D210      -0.38376   0.00001  -0.01072  -0.00278  -0.01350  -0.39726
   D211       1.68990   0.00002  -0.01070  -0.00228  -0.01298   1.67692
   D212       0.87443   0.00002  -0.00995  -0.00446  -0.01441   0.86002
   D213       2.96858   0.00002  -0.00970  -0.00465  -0.01435   2.95423
   D214      -1.24095   0.00003  -0.00968  -0.00415  -0.01383  -1.25477
         Item               Value     Threshold  Converged?
 Maximum Force            0.000359     0.000450     YES
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.051530     0.001800     NO 
 RMS     Displacement     0.009112     0.001200     NO 
 Predicted change in Energy=-1.554075D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.163721   -2.669960   -3.377500
      2          6           0       -3.402230   -1.329214   -3.550358
      3          6           0       -2.148885   -1.228901   -2.724097
      4          6           0       -1.735222   -0.322328   -1.757617
      5          7           0       -1.094661   -2.149474   -2.828923
      6          6           0       -0.104412   -1.781603   -1.946370
      7          7           0       -0.461253   -0.675803   -1.280694
      8          6           0       -5.240791   -0.744557   -0.088722
      9          6           0       -5.824354    0.313734    0.872587
     10          6           0       -5.111724    1.683752    0.758436
     11          6           0       -3.631239    1.557594    1.096663
     12          8           0       -3.243397    0.991693    2.166121
     13          8           0       -2.766548    2.031676    0.184609
     14          6           0       -2.250299   -3.851388    3.247289
     15          6           0       -0.832432   -3.608352    3.809262
     16          6           0       -0.054257   -2.567775    3.045726
     17          6           0       -0.253806   -1.946485    1.822497
     18          7           0        1.125846   -1.993213    3.549357
     19          6           0        1.589025   -1.060680    2.654055
     20          7           0        0.771414   -1.014919    1.593214
     21          6           0        4.617803   -4.057255   -1.355371
     22          6           0        5.104001   -2.654987   -1.782379
     23          6           0        4.077960   -1.585554   -1.518117
     24          6           0        3.078915   -1.470658   -0.562808
     25          7           0        3.972170   -0.417988   -2.288209
     26          6           0        2.936666    0.344298   -1.802585
     27          7           0        2.378359   -0.273496   -0.754794
     28          1           0       -5.078877   -2.667363   -3.981167
     29          1           0       -4.444515   -2.826914   -2.330162
     30          1           0       -3.559040   -3.528285   -3.701536
     31          1           0       -4.058888   -0.499540   -3.266872
     32          1           0       -3.163175   -1.185331   -4.615106
     33          1           0       -2.264365    0.532456   -1.365339
     34          1           0       -1.074966   -2.954964   -3.440335
     35          1           0        0.819002   -2.323178   -1.825826
     36          1           0       -4.182448   -0.932733    0.130143
     37          1           0       -5.322738   -0.412553   -1.133506
     38          1           0       -5.781182   -1.695983    0.005603
     39          1           0       -6.895072    0.451640    0.666582
     40          1           0       -5.732282   -0.040782    1.906608
     41          1           0       -5.213342    2.099851   -0.250192
     42          1           0       -5.568171    2.390439    1.465657
     43          1           0       -2.842998   -2.929394    3.261426
     44          1           0       -2.770781   -4.603093    3.851035
     45          1           0       -2.211647   -4.220431    2.214522
     46          1           0       -0.915478   -3.292464    4.860020
     47          1           0       -0.275942   -4.558152    3.813563
     48          1           0       -1.059795   -2.074456    1.121045
     49          1           0        1.544924   -2.205993    4.445741
     50          1           0        2.445138   -0.422649    2.798149
     51          1           0        4.393474   -4.091208   -0.282259
     52          1           0        3.713959   -4.346961   -1.904555
     53          1           0        5.392572   -4.806293   -1.554192
     54          1           0        5.352219   -2.667517   -2.853603
     55          1           0        6.037780   -2.418596   -1.251429
     56          1           0        2.814392   -2.154632    0.224486
     57          1           0        4.551131   -0.184363   -3.084749
     58          1           0        2.604286    1.282155   -2.213454
     59          8           0       -0.664228    1.258429    1.089211
     60          1           0       -1.042120    0.843654    1.894963
     61          1           0       -1.609668    1.687553    0.566254
     62          6           0        3.090617    2.659751    1.343860
     63          8           0        2.489145    1.576183    1.593812
     64          7           0        2.420656    3.767180    0.889311
     65          6           0        0.959644    3.810581    0.778384
     66          6           0        0.433079    3.274613   -0.558349
     67          8           0        0.809184    2.134966   -1.004673
     68          7           0       -0.472416    4.034575   -1.205988
     69          1           0        0.520957    3.148285    1.535210
     70          1           0        0.617705    4.835610    0.957777
     71          1           0        2.948750    4.603282    0.670920
     72          1           0       -0.753153    4.911519   -0.779664
     73          6           0       -1.268515    3.562400   -2.354567
     74          1           0       -1.389726    4.374243   -3.078659
     75          1           0       -0.746579    2.726252   -2.823360
     76          1           0       -2.245588    3.218856   -1.995574
     77          6           0        4.587844    2.807792    1.551039
     78          1           0        4.808360    2.756200    2.623947
     79          1           0        5.102991    1.970862    1.068905
     80          1           0        4.987399    3.749208    1.159515
     81         27           0        0.790794    0.398935    0.182894
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1008342      0.0746684      0.0677141
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5181.8583771273 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34268 LenP2D=  125375.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.40D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000644   -0.000178    0.000965 Ang=   0.13 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7581 S= 0.5041
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44082764     A.U. after   72 cycles
            NFock= 72  Conv=0.39D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7584 S= 0.5042
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7584,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34268 LenP2D=  125375.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000059856    0.000005340    0.000019116
      3        6           0.000135867    0.000169391    0.000107582
      4        6           0.000026448    0.000053134   -0.000071306
      5        7          -0.000071669    0.000014249   -0.000018657
      6        6           0.000068532    0.000095665   -0.000172073
      7        7          -0.000245870   -0.000563596    0.000163079
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000019375    0.000191438    0.000073949
     10        6           0.000150207   -0.000169980    0.000040257
     11        6          -0.000123730   -0.000066076   -0.000060964
     12        8          -0.000151678   -0.000024149   -0.000007315
     13        8           0.000193210    0.000030802   -0.000095326
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000018243   -0.000035122    0.000046456
     16        6           0.000199153   -0.000009952   -0.000202757
     17        6          -0.000143406   -0.000061633    0.000156897
     18        7          -0.000206838    0.000116822    0.000039708
     19        6          -0.000123115   -0.000068328    0.000011713
     20        7           0.000589754   -0.000097751   -0.000305944
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000031897   -0.000005205   -0.000035313
     23        6           0.000204558   -0.000185058    0.000023333
     24        6          -0.000332972    0.000159464    0.000115863
     25        7           0.000001299    0.000226180    0.000069139
     26        6          -0.000102340   -0.000032193   -0.000134801
     27        7           0.000248288   -0.000329359   -0.000186522
     28        1           0.000013925    0.000010173   -0.000002622
     29        1          -0.000012217    0.000013963   -0.000021522
     30        1          -0.000016975    0.000027597    0.000011629
     31        1           0.000003185    0.000022131   -0.000046472
     32        1           0.000008720   -0.000055824    0.000001113
     33        1          -0.000044443    0.000040599   -0.000001899
     34        1          -0.000025461    0.000021810   -0.000011321
     35        1           0.000022242   -0.000032182    0.000009363
     36        1          -0.000006421    0.000019574    0.000042542
     37        1          -0.000000101    0.000009608    0.000002442
     38        1          -0.000010051    0.000018929    0.000002210
     39        1           0.000003079   -0.000012601    0.000004799
     40        1          -0.000000198   -0.000036805   -0.000014577
     41        1          -0.000001156    0.000028816   -0.000011496
     42        1          -0.000016123    0.000060521   -0.000017858
     43        1           0.000012580    0.000003014   -0.000006881
     44        1           0.000013820   -0.000000429   -0.000002571
     45        1           0.000001426    0.000002756   -0.000001751
     46        1          -0.000003184    0.000004151   -0.000008704
     47        1          -0.000001264    0.000003928    0.000002826
     48        1           0.000007658    0.000002702    0.000010255
     49        1           0.000031057   -0.000002246    0.000012116
     50        1           0.000012267    0.000077651    0.000007276
     51        1          -0.000003801   -0.000001131    0.000003126
     52        1          -0.000003856    0.000000609   -0.000004735
     53        1           0.000005951   -0.000014991    0.000006785
     54        1          -0.000005103    0.000013528    0.000009858
     55        1           0.000015815   -0.000007651   -0.000002383
     56        1           0.000021520   -0.000028909   -0.000043618
     57        1          -0.000025424    0.000005016    0.000027949
     58        1           0.000033174    0.000009043    0.000009256
     59        8          -0.000023660   -0.000044141    0.000492217
     60        1           0.000370047    0.000113453   -0.000102908
     61        1          -0.000483805   -0.000057144    0.000035108
     62        6          -0.000014645   -0.000080998    0.000241465
     63        8           0.000129771    0.000282923   -0.000410933
     64        7          -0.000034487    0.000058478   -0.000034558
     65        6           0.000048062   -0.000057100    0.000031281
     66        6          -0.000021262   -0.000133508    0.000047874
     67        8           0.000015684    0.000005937    0.000097139
     68        7           0.000034723    0.000100463   -0.000079474
     69        1          -0.000007902    0.000002849    0.000027319
     70        1           0.000012044   -0.000009642   -0.000023449
     71        1          -0.000005310   -0.000007620    0.000010305
     72        1          -0.000039919    0.000024832   -0.000035495
     73        6          -0.000086200   -0.000007081    0.000013571
     74        1           0.000038058    0.000010347    0.000033754
     75        1          -0.000006040    0.000015416   -0.000018929
     76        1           0.000026147   -0.000050347    0.000023025
     77        6          -0.000041592    0.000006981    0.000014779
     78        1           0.000013522    0.000001657   -0.000005371
     79        1          -0.000011338   -0.000001707    0.000000879
     80        1           0.000003267    0.000000151   -0.000010896
     81       27          -0.000145948    0.000389448    0.000168737
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000589754 RMS     0.000114665

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000306772 RMS     0.000060889
 Search for a local minimum.
 Step number  17 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14   15
                                                     16   17
 DE= -2.47D-05 DEPred=-1.55D-05 R= 1.59D+00
 TightC=F SS=  1.41D+00  RLast= 7.03D-02 DXNew= 1.0693D+00 2.1100D-01
 Trust test= 1.59D+00 RLast= 7.03D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00165   0.00216   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00233   0.00348   0.00394   0.00437   0.00514
     Eigenvalues ---    0.00531   0.00550   0.00718   0.00743   0.00777
     Eigenvalues ---    0.00929   0.01038   0.01248   0.01276   0.01318
     Eigenvalues ---    0.01372   0.01389   0.01409   0.01453   0.01535
     Eigenvalues ---    0.01638   0.01722   0.01798   0.01830   0.01852
     Eigenvalues ---    0.01905   0.01931   0.01967   0.02059   0.02116
     Eigenvalues ---    0.02145   0.02149   0.02226   0.02263   0.02279
     Eigenvalues ---    0.02303   0.02372   0.02470   0.02808   0.02893
     Eigenvalues ---    0.02949   0.03227   0.03424   0.03731   0.03915
     Eigenvalues ---    0.04035   0.04134   0.04247   0.04586   0.04663
     Eigenvalues ---    0.04832   0.05185   0.05334   0.05355   0.05381
     Eigenvalues ---    0.05387   0.05392   0.05401   0.05441   0.05478
     Eigenvalues ---    0.05505   0.05511   0.05535   0.05570   0.05735
     Eigenvalues ---    0.06244   0.06732   0.06823   0.06896   0.07046
     Eigenvalues ---    0.07441   0.07465   0.07559   0.07672   0.08064
     Eigenvalues ---    0.08266   0.08905   0.09193   0.09294   0.09382
     Eigenvalues ---    0.09501   0.09602   0.10094   0.10316   0.10690
     Eigenvalues ---    0.11576   0.11744   0.12302   0.12644   0.12836
     Eigenvalues ---    0.12964   0.13028   0.13662   0.14076   0.14140
     Eigenvalues ---    0.15219   0.15792   0.15912   0.15965   0.15979
     Eigenvalues ---    0.15985   0.15988   0.15989   0.15995   0.15997
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16005   0.16011   0.16017
     Eigenvalues ---    0.16020   0.16025   0.16076   0.16091   0.16157
     Eigenvalues ---    0.16483   0.17162   0.17920   0.20350   0.21309
     Eigenvalues ---    0.21447   0.21721   0.21961   0.22293   0.22519
     Eigenvalues ---    0.22758   0.22834   0.22897   0.23077   0.23496
     Eigenvalues ---    0.23577   0.24386   0.24418   0.24687   0.24783
     Eigenvalues ---    0.24997   0.25206   0.26769   0.27178   0.27703
     Eigenvalues ---    0.27988   0.28040   0.28127   0.28195   0.29439
     Eigenvalues ---    0.29950   0.30469   0.30938   0.31436   0.31577
     Eigenvalues ---    0.31749   0.33594   0.33628   0.33642   0.33684
     Eigenvalues ---    0.33694   0.33754   0.33758   0.33764   0.33803
     Eigenvalues ---    0.33862   0.33974   0.33979   0.33983   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34101
     Eigenvalues ---    0.34124   0.34165   0.34173   0.34174   0.34215
     Eigenvalues ---    0.34230   0.34243   0.34259   0.34283   0.34325
     Eigenvalues ---    0.34602   0.35079   0.35324   0.36030   0.36299
     Eigenvalues ---    0.36310   0.36332   0.36355   0.36370   0.39223
     Eigenvalues ---    0.39525   0.39907   0.42408   0.42564   0.42742
     Eigenvalues ---    0.45101   0.45161   0.45273   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45754   0.48694   0.48819
     Eigenvalues ---    0.48966   0.49090   0.49290   0.54815   0.54987
     Eigenvalues ---    0.55371   0.55688   0.55782   0.71399   0.71464
     Eigenvalues ---    0.749381000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-5.31518050D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25939    0.10152   -0.57822   -0.00683    0.22414
 Iteration  1 RMS(Cart)=  0.01085121 RMS(Int)=  0.00002751
 Iteration  2 RMS(Cart)=  0.00006479 RMS(Int)=  0.00001079
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00001079
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00005   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00012   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00002   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00008   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00006   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00004   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00002   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00002   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00001   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00000   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93203  -0.00007  -0.00028  -0.00015  -0.00045   2.93159
    R2        2.07176  -0.00001   0.00005  -0.00004   0.00002   2.07177
    R3        2.07043   0.00003   0.00000   0.00007   0.00007   2.07050
    R4        2.07643   0.00002   0.00004   0.00002   0.00007   2.07650
    R5        2.84317   0.00000  -0.00014   0.00000  -0.00014   2.84303
    R6        2.07003   0.00000  -0.00003  -0.00002  -0.00004   2.06998
    R7        2.08002   0.00001  -0.00007   0.00005  -0.00002   2.08000
    R8        2.62330   0.00004  -0.00025   0.00013  -0.00013   2.62317
    R9        2.65224  -0.00006   0.00012  -0.00011   0.00002   2.65226
   R10        2.65599  -0.00010  -0.00002  -0.00022  -0.00025   2.65574
   R11        2.03927  -0.00001  -0.00007   0.00000  -0.00007   2.03920
   R12        2.60126   0.00006  -0.00021   0.00016  -0.00005   2.60121
   R13        1.91136   0.00001  -0.00001   0.00002   0.00001   1.91137
   R14        2.53058   0.00003   0.00009   0.00003   0.00011   2.53069
   R15        2.03576   0.00000  -0.00007   0.00002  -0.00005   2.03571
   R16        4.16802  -0.00006  -0.00372   0.00124  -0.00249   4.16553
   R17        2.91817  -0.00004  -0.00005  -0.00018  -0.00022   2.91795
   R18        2.07302  -0.00001  -0.00001  -0.00004  -0.00004   2.07298
   R19        2.07742   0.00000  -0.00008   0.00002  -0.00006   2.07736
   R20        2.07537   0.00002  -0.00007   0.00007  -0.00002   2.07535
   R21        2.92622   0.00011   0.00075   0.00034   0.00109   2.92731
   R22        2.07689   0.00000   0.00005  -0.00002   0.00003   2.07692
   R23        2.07298   0.00000   0.00007   0.00001   0.00008   2.07306
   R24        2.87968  -0.00009  -0.00013  -0.00037  -0.00049   2.87919
   R25        2.07078  -0.00002  -0.00015  -0.00004  -0.00019   2.07059
   R26        2.07690  -0.00002  -0.00019  -0.00004  -0.00023   2.07667
   R27        2.40107   0.00001  -0.00024  -0.00034  -0.00059   2.40048
   R28        2.53835  -0.00002   0.00025   0.00044   0.00069   2.53904
   R29        4.20058   0.00019   0.00974   0.01252   0.02225   4.22283
   R30        2.39216  -0.00022  -0.00250  -0.00557  -0.00807   2.38409
   R31        2.91853   0.00001   0.00008   0.00011   0.00019   2.91872
   R32        2.07144  -0.00001  -0.00002  -0.00003  -0.00006   2.07138
   R33        2.07050  -0.00001   0.00002  -0.00001   0.00001   2.07051
   R34        2.07379   0.00000   0.00000  -0.00001  -0.00001   2.07379
   R35        2.84800   0.00001  -0.00007   0.00004  -0.00003   2.84797
   R36        2.07936   0.00001  -0.00002   0.00001  -0.00001   2.07936
   R37        2.08026   0.00000  -0.00004   0.00001  -0.00003   2.08023
   R38        2.61992   0.00012   0.00013   0.00009   0.00021   2.62013
   R39        2.65667  -0.00018  -0.00004  -0.00032  -0.00036   2.65631
   R40        2.65334   0.00007  -0.00037   0.00014  -0.00023   2.65312
   R41        2.03357   0.00000   0.00001  -0.00002  -0.00001   2.03356
   R42        2.59500   0.00007   0.00006   0.00006   0.00012   2.59512
   R43        1.91265   0.00000   0.00000   0.00000   0.00000   1.91265
   R44        2.53249  -0.00007   0.00002   0.00004   0.00006   2.53255
   R45        2.03598  -0.00004   0.00004  -0.00005  -0.00001   2.03597
   R46        3.77395   0.00013   0.00175  -0.00217  -0.00042   3.77353
   R47        2.91844  -0.00002   0.00021  -0.00007   0.00014   2.91858
   R48        2.07272   0.00000  -0.00004   0.00001  -0.00003   2.07269
   R49        2.07222   0.00000  -0.00005   0.00000  -0.00005   2.07217
   R50        2.07083   0.00000   0.00001  -0.00001   0.00000   2.07083
   R51        2.84483  -0.00003   0.00004  -0.00008  -0.00004   2.84478
   R52        2.07809   0.00001   0.00001   0.00002   0.00003   2.07812
   R53        2.07847   0.00002  -0.00002   0.00003   0.00001   2.07848
   R54        2.62114   0.00011   0.00022   0.00011   0.00034   2.62149
   R55        2.65064  -0.00012  -0.00012  -0.00021  -0.00034   2.65030
   R56        2.64618  -0.00003  -0.00031   0.00004  -0.00026   2.64592
   R57        2.03321   0.00000   0.00007  -0.00004   0.00004   2.03325
   R58        2.59738   0.00010   0.00013   0.00009   0.00022   2.59760
   R59        1.91250   0.00000   0.00002   0.00001   0.00003   1.91253
   R60        2.52916  -0.00008  -0.00007   0.00002  -0.00005   2.52911
   R61        2.03430  -0.00002   0.00000  -0.00001  -0.00001   2.03429
   R62        3.70877  -0.00010  -0.00003  -0.00035  -0.00037   3.70840
   R63        1.85547   0.00006  -0.00020  -0.00011  -0.00031   1.85516
   R64        2.19687   0.00022   0.00191   0.00370   0.00562   2.20249
   R65        3.62376  -0.00006   0.00135  -0.00061   0.00074   3.62450
   R66        2.38911   0.00011   0.00003  -0.00009  -0.00006   2.38906
   R67        2.59235   0.00004   0.00011   0.00027   0.00040   2.59274
   R68        2.86998  -0.00004  -0.00008  -0.00008  -0.00016   2.86981
   R69        4.72847   0.00008   0.01312   0.01302   0.02612   4.75459
   R70        2.77007  -0.00003  -0.00008  -0.00006  -0.00013   2.76994
   R71        1.91380   0.00001   0.00000   0.00001   0.00001   1.91381
   R72        2.89775   0.00000  -0.00001  -0.00012  -0.00011   2.89764
   R73        2.07342  -0.00001  -0.00001  -0.00005  -0.00006   2.07337
   R74        2.06991   0.00001   0.00000   0.00006   0.00007   2.06998
   R75        2.41963   0.00003   0.00011   0.00010   0.00021   2.41984
   R76        2.54721  -0.00006  -0.00001  -0.00020  -0.00021   2.54700
   R77        3.97492   0.00004  -0.00186  -0.00450  -0.00637   3.96856
   R78        1.91749   0.00001   0.00003   0.00001   0.00004   1.91753
   R79        2.78756   0.00005   0.00025   0.00018   0.00043   2.78798
   R80        2.06844   0.00001  -0.00010   0.00002  -0.00008   2.06836
   R81        2.06260   0.00000   0.00003  -0.00001   0.00002   2.06262
   R82        2.07145  -0.00005   0.00018  -0.00014   0.00004   2.07148
   R83        2.07218   0.00001  -0.00001   0.00003   0.00002   2.07220
   R84        2.06861  -0.00001   0.00000  -0.00001  -0.00002   2.06859
   R85        2.06940   0.00000   0.00000   0.00000   0.00000   2.06940
    A1        1.92441   0.00000   0.00006   0.00003   0.00009   1.92451
    A2        1.93486   0.00001   0.00002   0.00002   0.00005   1.93491
    A3        1.95203   0.00004   0.00028   0.00013   0.00042   1.95245
    A4        1.88890  -0.00001  -0.00015  -0.00001  -0.00016   1.88874
    A5        1.87427  -0.00002  -0.00033  -0.00008  -0.00042   1.87385
    A6        1.88708  -0.00002   0.00008  -0.00009  -0.00001   1.88707
    A7        1.98808   0.00005  -0.00039   0.00013  -0.00027   1.98781
    A8        1.90864  -0.00001  -0.00024  -0.00009  -0.00033   1.90831
    A9        1.90426   0.00001   0.00046   0.00026   0.00072   1.90498
   A10        1.88258  -0.00004   0.00005  -0.00033  -0.00028   1.88230
   A11        1.91942  -0.00002   0.00006   0.00004   0.00011   1.91953
   A12        1.85618   0.00001   0.00009  -0.00003   0.00006   1.85624
   A13        2.31057  -0.00021   0.00006  -0.00057  -0.00051   2.31006
   A14        2.14240   0.00017  -0.00009   0.00042   0.00035   2.14274
   A15        1.83022   0.00004   0.00003   0.00014   0.00017   1.83038
   A16        1.91995  -0.00001   0.00008  -0.00008   0.00000   1.91995
   A17        2.24498  -0.00004  -0.00021   0.00002  -0.00020   2.24478
   A18        2.11802   0.00004   0.00010   0.00009   0.00019   2.11821
   A19        1.89355  -0.00005  -0.00008  -0.00015  -0.00024   1.89331
   A20        2.19213   0.00001   0.00000   0.00000   0.00000   2.19214
   A21        2.19739   0.00004   0.00009   0.00015   0.00024   2.19763
   A22        1.92591   0.00000   0.00011   0.00002   0.00012   1.92603
   A23        2.15799   0.00002  -0.00014   0.00008  -0.00006   2.15793
   A24        2.19928  -0.00002   0.00003  -0.00009  -0.00006   2.19922
   A25        1.85515   0.00001  -0.00013   0.00008  -0.00005   1.85510
   A26        2.23593   0.00029   0.00090   0.00098   0.00186   2.23779
   A27        2.19071  -0.00029  -0.00077  -0.00094  -0.00168   2.18903
   A28        1.93686   0.00007   0.00022   0.00051   0.00072   1.93758
   A29        1.93531   0.00000   0.00003  -0.00003   0.00000   1.93531
   A30        1.93295  -0.00001  -0.00055  -0.00006  -0.00061   1.93235
   A31        1.88950  -0.00003  -0.00006  -0.00018  -0.00024   1.88926
   A32        1.88491  -0.00002   0.00019  -0.00011   0.00008   1.88499
   A33        1.88240  -0.00001   0.00019  -0.00016   0.00003   1.88243
   A34        1.96766   0.00004   0.00134   0.00013   0.00149   1.96915
   A35        1.91502  -0.00002  -0.00018  -0.00018  -0.00036   1.91466
   A36        1.91091   0.00003   0.00006   0.00034   0.00040   1.91131
   A37        1.90024  -0.00001  -0.00057  -0.00017  -0.00075   1.89949
   A38        1.89314  -0.00004  -0.00057  -0.00009  -0.00067   1.89246
   A39        1.87445   0.00001  -0.00014  -0.00004  -0.00018   1.87426
   A40        1.93639  -0.00001  -0.00033  -0.00002  -0.00035   1.93604
   A41        1.94028  -0.00003  -0.00020  -0.00002  -0.00022   1.94005
   A42        1.90744  -0.00002  -0.00143  -0.00025  -0.00168   1.90576
   A43        1.90268   0.00002   0.00095   0.00013   0.00108   1.90376
   A44        1.89009   0.00001   0.00006  -0.00010  -0.00004   1.89005
   A45        1.88559   0.00002   0.00100   0.00026   0.00126   1.88685
   A46        2.11794   0.00007  -0.00015   0.00049   0.00034   2.11828
   A47        2.03251  -0.00005   0.00043  -0.00055  -0.00012   2.03240
   A48        2.13200  -0.00001  -0.00020  -0.00008  -0.00029   2.13171
   A49        1.80212   0.00001  -0.00035  -0.00127  -0.00163   1.80049
   A50        1.86257   0.00002   0.00023   0.00163   0.00185   1.86442
   A51        1.93836  -0.00001  -0.00010  -0.00005  -0.00015   1.93821
   A52        1.92151  -0.00002   0.00005  -0.00008  -0.00003   1.92149
   A53        1.94231   0.00000  -0.00003   0.00002  -0.00002   1.94229
   A54        1.88926   0.00001  -0.00006   0.00013   0.00007   1.88933
   A55        1.89024   0.00001   0.00023   0.00001   0.00024   1.89048
   A56        1.88031   0.00001  -0.00009  -0.00002  -0.00011   1.88020
   A57        1.98050   0.00009  -0.00063   0.00032  -0.00031   1.98019
   A58        1.90008  -0.00003   0.00000  -0.00009  -0.00010   1.89998
   A59        1.90683  -0.00002   0.00008  -0.00009   0.00000   1.90683
   A60        1.90133  -0.00002   0.00026  -0.00006   0.00020   1.90153
   A61        1.91419  -0.00003   0.00036  -0.00002   0.00034   1.91453
   A62        1.85679   0.00001  -0.00003  -0.00009  -0.00012   1.85667
   A63        2.32142   0.00001  -0.00112  -0.00009  -0.00121   2.32021
   A64        2.13426  -0.00001   0.00116   0.00010   0.00126   2.13552
   A65        1.82735  -0.00001  -0.00006  -0.00001  -0.00006   1.82729
   A66        1.91378  -0.00002   0.00009  -0.00011  -0.00002   1.91376
   A67        2.25187   0.00002  -0.00026   0.00013  -0.00013   2.25174
   A68        2.11687   0.00000   0.00019  -0.00001   0.00018   2.11705
   A69        1.90404   0.00004  -0.00005   0.00023   0.00019   1.90423
   A70        2.18820   0.00000   0.00000   0.00008   0.00008   2.18828
   A71        2.19017  -0.00005   0.00005  -0.00030  -0.00025   2.18992
   A72        1.91081   0.00001   0.00000  -0.00022  -0.00022   1.91059
   A73        2.19319  -0.00004   0.00013  -0.00001   0.00012   2.19330
   A74        2.17784   0.00003  -0.00015   0.00028   0.00013   2.17797
   A75        1.86874  -0.00003   0.00002   0.00010   0.00012   1.86886
   A76        2.20447  -0.00028   0.00098  -0.00113  -0.00015   2.20432
   A77        2.18617   0.00031  -0.00100   0.00090  -0.00009   2.18608
   A78        1.94229   0.00000   0.00004   0.00002   0.00005   1.94235
   A79        1.94003   0.00001  -0.00011   0.00003  -0.00008   1.93995
   A80        1.92612  -0.00002  -0.00023  -0.00009  -0.00032   1.92580
   A81        1.88939   0.00000   0.00031  -0.00008   0.00023   1.88962
   A82        1.87649   0.00001  -0.00007   0.00007   0.00000   1.87649
   A83        1.88736   0.00001   0.00007   0.00005   0.00012   1.88748
   A84        1.96267   0.00002  -0.00024   0.00019  -0.00005   1.96262
   A85        1.90716  -0.00002  -0.00019  -0.00007  -0.00027   1.90689
   A86        1.90599   0.00000   0.00005  -0.00002   0.00003   1.90602
   A87        1.91021   0.00000   0.00012   0.00001   0.00012   1.91034
   A88        1.91901  -0.00001   0.00032  -0.00009   0.00023   1.91924
   A89        1.85570   0.00000  -0.00005  -0.00002  -0.00006   1.85563
   A90        2.30589   0.00000  -0.00093   0.00007  -0.00086   2.30503
   A91        2.14880   0.00000   0.00101  -0.00015   0.00086   2.14966
   A92        1.82850   0.00000  -0.00008   0.00008  -0.00001   1.82849
   A93        1.91424  -0.00003   0.00013  -0.00011   0.00002   1.91426
   A94        2.25028   0.00003  -0.00020   0.00004  -0.00016   2.25013
   A95        2.11860   0.00000   0.00007   0.00009   0.00016   2.11875
   A96        1.90127   0.00001  -0.00007   0.00006  -0.00001   1.90126
   A97        2.19090   0.00001  -0.00003   0.00008   0.00004   2.19094
   A98        2.19080  -0.00001   0.00006  -0.00011  -0.00006   2.19074
   A99        1.91227  -0.00001   0.00010  -0.00008   0.00002   1.91229
   A100       2.19067  -0.00003   0.00014  -0.00024  -0.00010   2.19057
   A101       2.17992   0.00004  -0.00029   0.00031   0.00002   2.17995
   A102       1.86845   0.00003  -0.00007   0.00007   0.00000   1.86845
   A103       2.25506  -0.00013   0.00056  -0.00025   0.00031   2.25538
   A104       2.15715   0.00009  -0.00028  -0.00001  -0.00030   2.15685
   A105       1.78451  -0.00001   0.00083   0.00066   0.00151   1.78601
   A106       2.08350  -0.00025  -0.00359  -0.00234  -0.00593   2.07757
   A107       2.17720   0.00028   0.00089   0.00174   0.00262   2.17981
   A108       2.04104  -0.00008  -0.00327  -0.00298  -0.00625   2.03479
   A109       2.12358   0.00013  -0.00054   0.00005  -0.00055   2.12303
   A110       2.12420  -0.00008   0.00039   0.00011   0.00053   2.12473
   A111       2.03529  -0.00005   0.00015  -0.00017   0.00002   2.03531
   A112       2.23277  -0.00029  -0.00471  -0.00526  -0.01003   2.22273
   A113       2.13618   0.00008  -0.00068   0.00035  -0.00037   2.13580
   A114       2.07517  -0.00003   0.00047  -0.00012   0.00037   2.07554
   A115       2.07027  -0.00004   0.00032  -0.00021   0.00013   2.07040
   A116       1.98000  -0.00004   0.00015  -0.00010   0.00002   1.98001
   A117       1.90544  -0.00001  -0.00019   0.00003  -0.00017   1.90527
   A118       1.90335   0.00003   0.00029   0.00015   0.00046   1.90381
   A119       1.82660   0.00002  -0.00025  -0.00018  -0.00042   1.82618
   A120       1.94191   0.00000   0.00000   0.00010   0.00011   1.94202
   A121       1.90401   0.00000  -0.00002  -0.00002  -0.00004   1.90397
   A122       2.11075  -0.00005   0.00007  -0.00033  -0.00028   2.11047
   A123       2.04032   0.00001  -0.00028   0.00035   0.00008   2.04040
   A124       2.13136   0.00004   0.00022   0.00000   0.00024   2.13159
   A125       2.13557   0.00003  -0.00035   0.00050   0.00016   2.13573
   A126       2.06151  -0.00003  -0.00009   0.00008  -0.00001   2.06150
   A127       2.16059   0.00006   0.00006   0.00023   0.00029   2.16088
   A128       2.04257  -0.00003  -0.00008   0.00001  -0.00007   2.04251
   A129       1.91500   0.00001  -0.00045  -0.00016  -0.00061   1.91439
   A130       1.89818  -0.00002   0.00038   0.00000   0.00038   1.89856
   A131       1.90326   0.00002  -0.00031   0.00002  -0.00030   1.90296
   A132       1.91454  -0.00001   0.00003   0.00000   0.00003   1.91458
   A133       1.92879   0.00000   0.00011   0.00000   0.00011   1.92890
   A134       1.90372   0.00001   0.00025   0.00014   0.00039   1.90412
   A135       1.90407   0.00002   0.00011   0.00014   0.00026   1.90433
   A136       1.90639  -0.00002  -0.00014  -0.00014  -0.00028   1.90611
   A137       1.97657   0.00001  -0.00011   0.00006  -0.00004   1.97652
   A138       1.87584   0.00000  -0.00009  -0.00003  -0.00012   1.87572
   A139       1.89325  -0.00001   0.00007  -0.00003   0.00005   1.89330
   A140       1.90508   0.00000   0.00014  -0.00001   0.00014   1.90522
   A141       1.68920   0.00016   0.00049   0.00081   0.00132   1.69052
   A142       1.54599   0.00013   0.00124   0.00097   0.00221   1.54820
   A143       1.67227  -0.00018   0.00146  -0.00017   0.00128   1.67355
   A144       1.60328  -0.00009   0.00133  -0.00024   0.00110   1.60439
   A145       1.67367  -0.00003  -0.00031  -0.00015  -0.00045   1.67321
   A146       1.54698   0.00005  -0.00023   0.00042   0.00016   1.54714
   A147       1.51223  -0.00020  -0.00107  -0.00179  -0.00285   1.50939
   A148       1.45208  -0.00008  -0.00078  -0.00100  -0.00176   1.45032
   A149       1.57676  -0.00004   0.00072   0.00013   0.00083   1.57759
   A150       1.60844   0.00013  -0.00186   0.00025  -0.00161   1.60682
   A151       1.47420   0.00001  -0.00068  -0.00058  -0.00125   1.47295
   A152       1.49484   0.00012  -0.00071   0.00125   0.00050   1.49533
   A153       3.17601   0.00002  -0.00141  -0.00017  -0.00161   3.17440
   A154       3.20144  -0.00004  -0.00058  -0.00097  -0.00153   3.19991
   A155       3.29249   0.00007   0.00182   0.00058   0.00242   3.29491
   A156       3.21826  -0.00005   0.00270   0.00080   0.00349   3.22175
   A157       3.34610  -0.00009  -0.00244  -0.00231  -0.00473   3.34137
   A158       3.00311   0.00004   0.00039  -0.00015   0.00027   3.00337
   A159       3.03577   0.00004  -0.00055  -0.00012  -0.00067   3.03510
   A160       3.23026   0.00003  -0.00020   0.00044   0.00024   3.23050
    D1        3.11262  -0.00001  -0.00036  -0.00038  -0.00074   3.11188
    D2        1.00502   0.00001   0.00002   0.00002   0.00005   1.00506
    D3       -1.01858   0.00000  -0.00021  -0.00003  -0.00024  -1.01882
    D4        1.02119  -0.00001  -0.00024  -0.00039  -0.00063   1.02056
    D5       -1.08642   0.00001   0.00014   0.00001   0.00016  -1.08626
    D6       -3.11002   0.00001  -0.00008  -0.00005  -0.00013  -3.11014
    D7       -1.08635  -0.00002  -0.00055  -0.00038  -0.00094  -1.08729
    D8        3.08923   0.00001  -0.00017   0.00002  -0.00015   3.08908
    D9        1.06563   0.00000  -0.00040  -0.00003  -0.00044   1.06520
   D10       -2.13276  -0.00001  -0.00189  -0.00185  -0.00374  -2.13650
   D11        1.00980  -0.00001  -0.00156  -0.00241  -0.00396   1.00584
   D12       -0.01065  -0.00002  -0.00242  -0.00212  -0.00454  -0.01519
   D13        3.13191  -0.00003  -0.00209  -0.00267  -0.00476   3.12715
   D14        2.00670  -0.00004  -0.00226  -0.00231  -0.00457   2.00213
   D15       -1.13392  -0.00005  -0.00192  -0.00287  -0.00479  -1.13871
   D16       -3.14095   0.00004   0.00037   0.00135   0.00173  -3.13922
   D17        0.02402   0.00002   0.00173   0.00036   0.00210   0.02612
   D18       -0.00020   0.00005   0.00009   0.00184   0.00192   0.00172
   D19       -3.11841   0.00003   0.00144   0.00084   0.00229  -3.11612
   D20       -3.14157  -0.00003  -0.00001  -0.00073  -0.00073   3.14088
   D21       -0.01546  -0.00002   0.00034  -0.00079  -0.00045  -0.01591
   D22        0.00076  -0.00003   0.00025  -0.00115  -0.00090  -0.00014
   D23        3.12687  -0.00002   0.00060  -0.00122  -0.00062   3.12625
   D24       -0.00044  -0.00005  -0.00039  -0.00185  -0.00225  -0.00269
   D25        3.08626  -0.00001  -0.00028   0.00057   0.00028   3.08654
   D26        3.11976  -0.00003  -0.00164  -0.00095  -0.00259   3.11717
   D27       -0.07673   0.00001  -0.00153   0.00147  -0.00006  -0.07678
   D28       -0.00108   0.00000  -0.00052   0.00003  -0.00049  -0.00157
   D29        3.14030   0.00002   0.00036   0.00019   0.00055   3.14086
   D30       -3.12713  -0.00001  -0.00087   0.00010  -0.00077  -3.12790
   D31        0.01425   0.00001   0.00001   0.00026   0.00027   0.01452
   D32        0.00093   0.00003   0.00055   0.00110   0.00165   0.00257
   D33       -3.08760  -0.00003   0.00039  -0.00132  -0.00093  -3.08853
   D34       -3.14045   0.00001  -0.00035   0.00093   0.00058  -3.13987
   D35        0.05420  -0.00005  -0.00051  -0.00148  -0.00200   0.05221
   D36        2.01530   0.00000  -0.00380   0.00045  -0.00335   2.01195
   D37       -2.59643  -0.00002  -0.00397   0.00040  -0.00356  -2.59999
   D38        0.45650  -0.00005  -0.00376  -0.00004  -0.00380   0.45270
   D39       -1.02047  -0.00005  -0.00325   0.00057  -0.00268  -1.02315
   D40       -1.19104   0.00006  -0.00364   0.00335  -0.00029  -1.19134
   D41        0.48042   0.00004  -0.00381   0.00330  -0.00051   0.47991
   D42       -2.74985   0.00001  -0.00361   0.00286  -0.00074  -2.75059
   D43        2.05637   0.00001  -0.00310   0.00347   0.00037   2.05675
   D44        1.06681   0.00000   0.00021  -0.00093  -0.00073   1.06609
   D45       -3.09534  -0.00001   0.00026  -0.00119  -0.00093  -3.09627
   D46       -1.04227   0.00000   0.00001  -0.00114  -0.00113  -1.04340
   D47       -1.03387  -0.00001   0.00012  -0.00103  -0.00090  -1.03477
   D48        1.08716  -0.00002   0.00017  -0.00129  -0.00111   1.08605
   D49        3.14024   0.00000  -0.00007  -0.00124  -0.00131   3.13893
   D50       -3.12303   0.00000   0.00022  -0.00077  -0.00055  -3.12358
   D51       -1.00200   0.00000   0.00027  -0.00103  -0.00076  -1.00276
   D52        1.05107   0.00001   0.00003  -0.00098  -0.00095   1.05012
   D53       -1.05625  -0.00002   0.00055  -0.00324  -0.00269  -1.05894
   D54        1.06418  -0.00002   0.00140  -0.00311  -0.00171   1.06247
   D55       -3.13921  -0.00002   0.00160  -0.00295  -0.00136  -3.14057
   D56        3.09755  -0.00001   0.00029  -0.00298  -0.00269   3.09486
   D57       -1.06521  -0.00001   0.00114  -0.00285  -0.00171  -1.06692
   D58        1.01458  -0.00001   0.00134  -0.00269  -0.00136   1.01323
   D59        1.06295   0.00001   0.00109  -0.00279  -0.00170   1.06125
   D60       -3.09980   0.00001   0.00194  -0.00266  -0.00072  -3.10052
   D61       -1.02001   0.00001   0.00214  -0.00250  -0.00036  -1.02038
   D62       -0.89063   0.00000  -0.00766  -0.00076  -0.00841  -0.89905
   D63        2.21077  -0.00006  -0.00556  -0.00472  -0.01028   2.20049
   D64       -3.03297   0.00002  -0.00783  -0.00081  -0.00864  -3.04161
   D65        0.06843  -0.00003  -0.00573  -0.00477  -0.01050   0.05793
   D66        1.20270  -0.00002  -0.00958  -0.00113  -0.01071   1.19199
   D67       -1.97908  -0.00007  -0.00748  -0.00509  -0.01258  -1.99166
   D68        2.98634  -0.00003   0.00202  -0.00189   0.00012   2.98646
   D69       -0.11275   0.00002  -0.00021   0.00231   0.00209  -0.11066
   D70       -3.00243   0.00008  -0.00277   0.00154  -0.00122  -3.00365
   D71        0.09862   0.00003  -0.00065  -0.00244  -0.00308   0.09554
   D72        0.07505  -0.00006   0.00096  -0.00074   0.00022   0.07527
   D73       -0.03785  -0.00004   0.00075   0.00152   0.00227  -0.03558
   D74        2.33714  -0.00014  -0.00295   0.00098  -0.00197   2.33517
   D75       -1.03341   0.00000  -0.00018   0.00019   0.00001  -1.03340
   D76        1.08696   0.00001  -0.00027   0.00026  -0.00001   1.08695
   D77        3.10796  -0.00001  -0.00026   0.00006  -0.00021   3.10775
   D78       -3.12565   0.00000  -0.00007   0.00011   0.00004  -3.12562
   D79       -1.00529   0.00001  -0.00016   0.00018   0.00002  -1.00527
   D80        1.01571  -0.00001  -0.00016  -0.00002  -0.00018   1.01553
   D81        1.07394   0.00000   0.00003   0.00017   0.00020   1.07414
   D82       -3.08888   0.00001  -0.00006   0.00024   0.00018  -3.08870
   D83       -1.06788  -0.00001  -0.00006   0.00004  -0.00002  -1.06790
   D84       -0.22144  -0.00001   0.00046  -0.00326  -0.00280  -0.22424
   D85        2.89800   0.00000  -0.00032  -0.00279  -0.00312   2.89488
   D86       -2.34110  -0.00002   0.00070  -0.00331  -0.00262  -2.34372
   D87        0.77834  -0.00001  -0.00008  -0.00285  -0.00293   0.77540
   D88        1.91631   0.00000   0.00039  -0.00316  -0.00277   1.91355
   D89       -1.24744   0.00001  -0.00039  -0.00270  -0.00309  -1.25052
   D90        3.11605   0.00000  -0.00023   0.00033   0.00010   3.11615
   D91        0.01368  -0.00001  -0.00057   0.00002  -0.00055   0.01313
   D92       -0.00617  -0.00001   0.00044  -0.00008   0.00036  -0.00582
   D93       -3.10855  -0.00002   0.00010  -0.00039  -0.00029  -3.10884
   D94       -3.11549   0.00001   0.00021  -0.00001   0.00021  -3.11528
   D95       -0.01446   0.00001   0.00048   0.00025   0.00073  -0.01373
   D96        0.00936   0.00001  -0.00039   0.00034  -0.00005   0.00931
   D97        3.11038   0.00001  -0.00013   0.00060   0.00047   3.11085
   D98        0.00076   0.00000  -0.00033  -0.00021  -0.00054   0.00022
   D99       -2.91669  -0.00004  -0.00021   0.00023   0.00003  -2.91666
   D100       3.10670   0.00001  -0.00003   0.00008   0.00004   3.10674
   D101       0.18925  -0.00002   0.00008   0.00052   0.00061   0.18986
   D102      -0.00934  -0.00002   0.00021  -0.00049  -0.00028  -0.00962
   D103       3.07849   0.00001  -0.00031   0.00052   0.00021   3.07870
   D104      -3.11031  -0.00002  -0.00006  -0.00076  -0.00082  -3.11112
   D105      -0.02248   0.00001  -0.00058   0.00025  -0.00033  -0.02280
   D106       0.00526   0.00001   0.00007   0.00043   0.00050   0.00575
   D107       2.92569  -0.00005   0.00026  -0.00034  -0.00007   2.92562
   D108      -3.08315  -0.00001   0.00057  -0.00056   0.00001  -3.08314
   D109      -0.16272  -0.00007   0.00077  -0.00133  -0.00056  -0.16327
   D110      -0.50748   0.00007   0.00005   0.00212   0.00218  -0.50531
   D111      -2.06545  -0.00007  -0.00122   0.00107  -0.00014  -2.06559
   D112       1.16269  -0.00010   0.00149   0.00199   0.00347   1.16615
   D113       2.77260   0.00004  -0.00034   0.00227   0.00191   2.77451
   D114       2.89735   0.00009   0.00000   0.00281   0.00282   2.90018
   D115       1.33939  -0.00005  -0.00127   0.00176   0.00050   1.33989
   D116      -1.71566  -0.00008   0.00144   0.00268   0.00411  -1.71155
   D117      -0.10575   0.00006  -0.00038   0.00295   0.00256  -0.10320
   D118      -1.05093   0.00000  -0.00151   0.00026  -0.00125  -1.05218
   D119       3.10743   0.00000  -0.00136   0.00018  -0.00118   3.10625
   D120       1.08427   0.00000  -0.00123   0.00026  -0.00097   1.08330
   D121       1.05647   0.00000  -0.00116   0.00019  -0.00097   1.05550
   D122      -1.06836   0.00000  -0.00101   0.00011  -0.00090  -1.06926
   D123      -3.09152   0.00000  -0.00088   0.00019  -0.00069  -3.09221
   D124      -3.13274   0.00000  -0.00130   0.00022  -0.00108  -3.13382
   D125       1.02561   0.00000  -0.00115   0.00013  -0.00102   1.02460
   D126      -0.99754   0.00000  -0.00102   0.00021  -0.00080  -0.99835
   D127       0.51058  -0.00002  -0.00306   0.00056  -0.00250   0.50809
   D128      -2.63064   0.00002  -0.00109   0.00103  -0.00006  -2.63070
   D129       2.63367  -0.00003  -0.00338   0.00060  -0.00278   2.63089
   D130      -0.50755   0.00001  -0.00142   0.00107  -0.00034  -0.50789
   D131      -1.61725  -0.00003  -0.00318   0.00053  -0.00266  -1.61990
   D132       1.52472   0.00001  -0.00122   0.00100  -0.00022   1.52450
   D133      -3.13202  -0.00005   0.00123  -0.00169  -0.00046  -3.13248
   D134      -0.00287   0.00002   0.00094   0.00058   0.00152  -0.00135
   D135       0.00925  -0.00008  -0.00048  -0.00210  -0.00257   0.00668
   D136       3.13840  -0.00001  -0.00077   0.00017  -0.00059   3.13781
   D137       3.13209   0.00005  -0.00104   0.00148   0.00043   3.13252
   D138       0.01204   0.00001   0.00095   0.00059   0.00154   0.01358
   D139      -0.00922   0.00008   0.00046   0.00184   0.00230  -0.00691
   D140      -3.12927   0.00004   0.00245   0.00095   0.00341  -3.12586
   D141      -0.00596   0.00005   0.00032   0.00160   0.00192  -0.00404
   D142       3.06038   0.00000   0.00328  -0.00114   0.00214   3.06251
   D143      -3.13621  -0.00002   0.00059  -0.00047   0.00012  -3.13609
   D144      -0.06988  -0.00006   0.00355  -0.00321   0.00034  -0.06954
   D145       0.00592  -0.00005  -0.00028  -0.00092  -0.00121   0.00471
   D146      -3.10959  -0.00002   0.00197  -0.00068   0.00130  -3.10829
   D147       3.12597  -0.00002  -0.00227  -0.00003  -0.00231   3.12366
   D148       0.01046   0.00001  -0.00002   0.00022   0.00020   0.01066
   D149      -0.00003   0.00001  -0.00002  -0.00040  -0.00042  -0.00045
   D150      -3.07162   0.00006  -0.00282   0.00217  -0.00065  -3.07228
   D151       3.11567  -0.00002  -0.00225  -0.00066  -0.00291   3.11276
   D152       0.04408   0.00003  -0.00506   0.00191  -0.00314   0.04094
   D153      -1.53731  -0.00002  -0.00017   0.00244   0.00227  -1.53504
   D154       0.14998   0.00015   0.00046   0.00335   0.00382   0.15380
   D155       1.64914  -0.00006  -0.00068   0.00145   0.00080   1.64994
   D156      -3.14046   0.00007  -0.00148   0.00267   0.00117  -3.13929
   D157       1.51787  -0.00008   0.00325  -0.00071   0.00254   1.52041
   D158      -3.07802   0.00009   0.00388   0.00020   0.00409  -3.07393
   D159      -1.57885  -0.00012   0.00274  -0.00170   0.00107  -1.57779
   D160      -0.08527   0.00001   0.00194  -0.00048   0.00144  -0.08383
   D161      -0.00393   0.00001  -0.00023  -0.00040  -0.00061  -0.00454
   D162      -2.48781  -0.00015   0.00127  -0.00140  -0.00012  -2.48794
   D163       1.65225   0.00008   0.00327   0.00405   0.00731   1.65957
   D164      -0.03516  -0.00009   0.00281   0.00318   0.00599  -0.02917
   D165      -1.54643   0.00012   0.00385   0.00497   0.00879  -1.53764
   D166      -3.03720   0.00001   0.00441   0.00376   0.00818  -3.02902
   D167      -0.67537   0.00007   0.00573   0.00381   0.00956  -0.66581
   D168      -2.36278  -0.00010   0.00528   0.00294   0.00824  -2.35454
   D169       2.40913   0.00010   0.00632   0.00473   0.01104   2.42017
   D170       0.91837  -0.00001   0.00687   0.00352   0.01043   0.92880
   D171       0.81332   0.00003   0.00783   0.00246   0.01025   0.82356
   D172      -2.34436  -0.00001   0.00782   0.00211   0.00988  -2.33448
   D173       0.09863  -0.00007  -0.00201  -0.00125  -0.00330   0.09533
   D174      -3.10389  -0.00007   0.00002  -0.00092  -0.00092  -3.10481
   D175      -3.02766  -0.00004  -0.00201  -0.00092  -0.00296  -3.03061
   D176       0.05301  -0.00004   0.00003  -0.00059  -0.00058   0.05243
   D177      -1.17488   0.00002  -0.00069   0.00025  -0.00043  -1.17531
   D178       0.87093   0.00002  -0.00080   0.00021  -0.00059   0.87034
   D179       2.99800   0.00002  -0.00079   0.00015  -0.00064   2.99736
   D180       1.95140  -0.00001  -0.00070  -0.00008  -0.00078   1.95062
   D181      -2.28597  -0.00001  -0.00082  -0.00012  -0.00094  -2.28691
   D182      -0.15890  -0.00001  -0.00080  -0.00019  -0.00099  -0.15989
   D183       3.10783  -0.00002  -0.00719  -0.00269  -0.00986   3.09797
   D184       1.42622  -0.00003  -0.00706  -0.00284  -0.00990   1.41632
   D185      -1.63064   0.00001  -0.00736  -0.00235  -0.00971  -1.64035
   D186      -0.15967   0.00001  -0.00793  -0.00290  -0.01081  -0.17049
   D187      -1.52073  -0.00004  -0.00180  -0.00310  -0.00491  -1.52564
   D188       0.50877  -0.00005  -0.00216  -0.00337  -0.00554   0.50323
   D189       2.58760  -0.00004  -0.00213  -0.00328  -0.00541   2.58218
   D190       1.68162  -0.00004  -0.00384  -0.00343  -0.00729   1.67433
   D191      -2.57206  -0.00005  -0.00420  -0.00370  -0.00791  -2.57998
   D192      -0.49323  -0.00004  -0.00417  -0.00361  -0.00779  -0.50102
   D193       0.88674  -0.00007  -0.00413   0.00086  -0.00331   0.88343
   D194      -2.29584  -0.00005  -0.00383   0.00150  -0.00235  -2.29819
   D195      -1.18865  -0.00004  -0.00381   0.00099  -0.00284  -1.19148
   D196       1.91196  -0.00002  -0.00351   0.00163  -0.00188   1.91008
   D197       3.04061  -0.00005  -0.00364   0.00106  -0.00260   3.03801
   D198      -0.14197  -0.00003  -0.00334   0.00171  -0.00164  -0.14361
   D199       0.85428  -0.00001   0.00632   0.00032   0.00664   0.86092
   D200      -2.24416  -0.00003   0.00602  -0.00037   0.00564  -2.23852
   D201       0.00137  -0.00001   0.00068   0.00073   0.00141   0.00277
   D202      -2.92821  -0.00003   0.00134  -0.00110   0.00023  -2.92798
   D203       3.10145   0.00000   0.00098   0.00138   0.00236   3.10382
   D204       0.17187  -0.00001   0.00164  -0.00045   0.00119   0.17306
   D205       2.17680  -0.00007  -0.00008   0.00121   0.00114   2.17794
   D206      -2.56022   0.00006   0.00119   0.00218   0.00339  -2.55682
   D207       0.50716   0.00010  -0.00141   0.00137   0.00000   0.50716
   D208      -1.10894  -0.00002   0.00034   0.00119   0.00157  -1.10737
   D209      -2.49147   0.00005  -0.00950   0.00074  -0.00876  -2.50022
   D210      -0.39726   0.00004  -0.00949   0.00065  -0.00885  -0.40611
   D211       1.67692   0.00004  -0.00916   0.00083  -0.00833   1.66859
   D212       0.86002   0.00004  -0.00885  -0.00108  -0.00993   0.85010
   D213       2.95423   0.00002  -0.00884  -0.00117  -0.01002   2.94421
   D214      -1.25477   0.00003  -0.00851  -0.00099  -0.00950  -1.26427
         Item               Value     Threshold  Converged?
 Maximum Force            0.000306     0.000450     YES
 RMS     Force            0.000061     0.000300     YES
 Maximum Displacement     0.062086     0.001800     NO 
 RMS     Displacement     0.010860     0.001200     NO 
 Predicted change in Energy=-1.498914D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.165916   -2.672376   -3.378738
      2          6           0       -3.406367   -1.330505   -3.549286
      3          6           0       -2.153115   -1.230399   -2.722993
      4          6           0       -1.739394   -0.322776   -1.757620
      5          7           0       -1.099580   -2.151970   -2.826077
      6          6           0       -0.109150   -1.782793   -1.944312
      7          7           0       -0.464985   -0.674985   -1.281325
      8          6           0       -5.243513   -0.735634   -0.096799
      9          6           0       -5.824553    0.319223    0.869612
     10          6           0       -5.112809    1.690768    0.760548
     11          6           0       -3.632735    1.564274    1.099278
     12          8           0       -3.245293    1.003089    2.170994
     13          8           0       -2.767278    2.031104    0.183675
     14          6           0       -2.260838   -3.836793    3.251465
     15          6           0       -0.842358   -3.597591    3.813816
     16          6           0       -0.061235   -2.559706    3.049658
     17          6           0       -0.258866   -1.941604    1.824377
     18          7           0        1.118388   -1.984455    3.553103
     19          6           0        1.583443   -1.054608    2.655887
     20          7           0        0.767359   -1.011667    1.593715
     21          6           0        4.611573   -4.066233   -1.343642
     22          6           0        5.102027   -2.665504   -1.771098
     23          6           0        4.077426   -1.593624   -1.511332
     24          6           0        3.074312   -1.477616   -0.560168
     25          7           0        3.975480   -0.426619   -2.282467
     26          6           0        2.940145    0.337940   -1.799740
     27          7           0        2.377397   -0.278738   -0.753700
     28          1           0       -5.081613   -2.669705   -3.981600
     29          1           0       -4.445758   -2.831967   -2.331506
     30          1           0       -3.560831   -3.529527   -3.705244
     31          1           0       -4.064062   -0.502532   -3.263322
     32          1           0       -3.167830   -1.183431   -4.613704
     33          1           0       -2.269090    0.531750   -1.365625
     34          1           0       -1.080460   -2.958589   -3.436024
     35          1           0        0.814122   -2.324389   -1.823000
     36          1           0       -4.184564   -0.924967    0.117983
     37          1           0       -5.328460   -0.400160   -1.140200
     38          1           0       -5.784061   -1.687104   -0.003936
     39          1           0       -6.895619    0.458143    0.666026
     40          1           0       -5.730905   -0.038969    1.902267
     41          1           0       -5.215146    2.110453   -0.246410
     42          1           0       -5.570531    2.392833    1.471349
     43          1           0       -2.850676   -2.912993    3.264914
     44          1           0       -2.783730   -4.586587    3.855513
     45          1           0       -2.222896   -4.206743    2.219000
     46          1           0       -0.924935   -3.280835    4.864345
     47          1           0       -0.288754   -4.549052    3.819071
     48          1           0       -1.063952   -2.071314    1.122216
     49          1           0        1.536498   -2.195207    4.450421
     50          1           0        2.439846   -0.416809    2.799264
     51          1           0        4.385147   -4.098665   -0.270938
     52          1           0        3.708234   -4.354289   -1.894467
     53          1           0        5.385145   -4.817084   -1.540270
     54          1           0        5.353293   -2.680275   -2.841598
     55          1           0        6.034865   -2.430452   -1.237893
     56          1           0        2.805934   -2.161319    0.226083
     57          1           0        4.556062   -0.195018   -3.078436
     58          1           0        2.609718    1.275500   -2.212838
     59          8           0       -0.661906    1.265167    1.085532
     60          1           0       -1.032880    0.852271    1.895254
     61          1           0       -1.613718    1.690985    0.564818
     62          6           0        3.106201    2.653797    1.333760
     63          8           0        2.499683    1.576804    1.599298
     64          7           0        2.439085    3.760957    0.873771
     65          6           0        0.977733    3.810300    0.771023
     66          6           0        0.441235    3.272069   -0.560776
     67          8           0        0.812864    2.130714   -1.006809
     68          7           0       -0.466679    4.032272   -1.204506
     69          1           0        0.540723    3.151981    1.532231
     70          1           0        0.640712    4.837193    0.949276
     71          1           0        2.970000    4.592031    0.643344
     72          1           0       -0.741749    4.911589   -0.779320
     73          6           0       -1.271797    3.559038   -2.346633
     74          1           0       -1.402997    4.372244   -3.067384
     75          1           0       -0.751053    2.726133   -2.822502
     76          1           0       -2.244028    3.211043   -1.978829
     77          6           0        4.605838    2.794752    1.527370
     78          1           0        4.834958    2.753091    2.598915
     79          1           0        5.111688    1.949454    1.050033
     80          1           0        5.007937    3.729441    1.122557
     81         27           0        0.789329    0.398032    0.179596
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009575      0.0746056      0.0676718
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5181.5733303078 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34261 LenP2D=  125359.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.40D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000881   -0.000026    0.000947 Ang=   0.15 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7584 S= 0.5042
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44084698     A.U. after   68 cycles
            NFock= 68  Conv=0.73D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7586 S= 0.5043
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7586,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34261 LenP2D=  125359.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000060690   -0.000006035   -0.000054836
      3        6           0.000074138    0.000248302    0.000058305
      4        6           0.000080826   -0.000093298    0.000037527
      5        7          -0.000103035   -0.000087086   -0.000013678
      6        6           0.000170353    0.000000838   -0.000060384
      7        7          -0.000236824   -0.000196455    0.000016296
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000025953    0.000009033    0.000012144
     10        6           0.000019050    0.000070657   -0.000010675
     11        6          -0.000046554    0.000207478    0.000006197
     12        8          -0.000158835   -0.000099653   -0.000020473
     13        8           0.000094021   -0.000074730   -0.000192206
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000006614   -0.000028602   -0.000023959
     16        6           0.000032027   -0.000066539    0.000022208
     17        6          -0.000120752    0.000064840    0.000121693
     18        7          -0.000113004    0.000099316   -0.000028981
     19        6          -0.000101344    0.000044323   -0.000012651
     20        7           0.000533244   -0.000267876   -0.000225198
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000034389    0.000002136    0.000051284
     23        6          -0.000136530    0.000091664    0.000019305
     24        6          -0.000006419    0.000092083   -0.000035107
     25        7           0.000074216    0.000072169   -0.000006310
     26        6          -0.000129985    0.000039269    0.000075844
     27        7           0.000129373   -0.000302978   -0.000047639
     28        1           0.000011538    0.000001835   -0.000007597
     29        1          -0.000000629    0.000005957   -0.000013319
     30        1          -0.000002433    0.000005039   -0.000002914
     31        1           0.000008714   -0.000007233   -0.000017719
     32        1          -0.000001378   -0.000013732    0.000006189
     33        1           0.000003193   -0.000024233    0.000025642
     34        1          -0.000010976    0.000012406   -0.000018748
     35        1           0.000033593   -0.000029512    0.000012874
     36        1           0.000008714    0.000018648    0.000014545
     37        1          -0.000003371    0.000004229    0.000013789
     38        1           0.000006855    0.000034514    0.000020810
     39        1           0.000007840    0.000001669   -0.000001360
     40        1          -0.000001142   -0.000018033    0.000006329
     41        1           0.000016453   -0.000014722    0.000002312
     42        1          -0.000019625   -0.000047447    0.000014684
     43        1           0.000000058   -0.000005004    0.000007775
     44        1           0.000016770   -0.000002556   -0.000007761
     45        1          -0.000004156   -0.000010225    0.000002666
     46        1           0.000003501   -0.000006627   -0.000009036
     47        1           0.000013147    0.000001474    0.000016213
     48        1           0.000002947   -0.000022133    0.000003513
     49        1           0.000018125   -0.000013395    0.000000663
     50        1           0.000017489    0.000063147    0.000007999
     51        1          -0.000018772    0.000001789   -0.000000694
     52        1          -0.000014877    0.000013344   -0.000005346
     53        1          -0.000006751    0.000001340    0.000002098
     54        1          -0.000002095   -0.000003551    0.000008769
     55        1           0.000000589   -0.000020927   -0.000008988
     56        1           0.000044571   -0.000058864   -0.000055815
     57        1           0.000013027   -0.000024787   -0.000023615
     58        1           0.000075831   -0.000029993   -0.000038247
     59        8           0.000080978    0.000218663    0.000338317
     60        1           0.000296588    0.000008483   -0.000107767
     61        1          -0.000424212   -0.000063405    0.000190354
     62        6          -0.000149024   -0.000105145    0.000154443
     63        8           0.000168101    0.000297064   -0.000264833
     64        7          -0.000066080    0.000092081    0.000012382
     65        6           0.000044305   -0.000059226   -0.000024314
     66        6           0.000093905   -0.000137714    0.000093699
     67        8          -0.000020481   -0.000167571    0.000251214
     68        7           0.000025903    0.000135590   -0.000051884
     69        1           0.000017259   -0.000016400   -0.000002184
     70        1           0.000018720   -0.000011158   -0.000022230
     71        1           0.000003645   -0.000006100    0.000002068
     72        1          -0.000048947    0.000050325   -0.000047579
     73        6          -0.000058403   -0.000039072   -0.000016310
     74        1           0.000046286    0.000006641    0.000054831
     75        1          -0.000000216    0.000027539   -0.000034713
     76        1           0.000037026   -0.000057511    0.000050152
     77        6          -0.000018170   -0.000003076    0.000003238
     78        1          -0.000001886    0.000004419   -0.000001220
     79        1           0.000000925   -0.000003424    0.000011293
     80        1           0.000009778    0.000002089   -0.000006930
     81       27          -0.000269352    0.000334054   -0.000192729
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000533244 RMS     0.000095969

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000322048 RMS     0.000060770
 Search for a local minimum.
 Step number  18 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14   15
                                                     16   17   18
 DE= -1.93D-05 DEPred=-1.50D-05 R= 1.29D+00
 TightC=F SS=  1.41D+00  RLast= 7.02D-02 DXNew= 1.0693D+00 2.1068D-01
 Trust test= 1.29D+00 RLast= 7.02D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00149   0.00209   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00232   0.00347   0.00400   0.00420   0.00519
     Eigenvalues ---    0.00532   0.00543   0.00703   0.00731   0.00750
     Eigenvalues ---    0.00897   0.01027   0.01233   0.01276   0.01305
     Eigenvalues ---    0.01373   0.01396   0.01413   0.01458   0.01537
     Eigenvalues ---    0.01645   0.01716   0.01829   0.01831   0.01854
     Eigenvalues ---    0.01904   0.01930   0.01952   0.02098   0.02119
     Eigenvalues ---    0.02144   0.02163   0.02230   0.02246   0.02282
     Eigenvalues ---    0.02317   0.02358   0.02481   0.02820   0.02933
     Eigenvalues ---    0.03021   0.03227   0.03570   0.03715   0.03961
     Eigenvalues ---    0.04046   0.04136   0.04263   0.04584   0.04661
     Eigenvalues ---    0.04836   0.05182   0.05336   0.05353   0.05381
     Eigenvalues ---    0.05390   0.05392   0.05401   0.05438   0.05480
     Eigenvalues ---    0.05508   0.05510   0.05536   0.05575   0.05752
     Eigenvalues ---    0.06259   0.06758   0.06818   0.06896   0.07049
     Eigenvalues ---    0.07463   0.07484   0.07549   0.07675   0.08078
     Eigenvalues ---    0.08270   0.08634   0.09174   0.09205   0.09363
     Eigenvalues ---    0.09500   0.09591   0.10024   0.10120   0.10638
     Eigenvalues ---    0.11535   0.11742   0.12280   0.12690   0.12802
     Eigenvalues ---    0.12959   0.13029   0.13312   0.14063   0.14136
     Eigenvalues ---    0.15241   0.15796   0.15928   0.15968   0.15980
     Eigenvalues ---    0.15984   0.15987   0.15989   0.15996   0.15997
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16005   0.16005   0.16011   0.16016
     Eigenvalues ---    0.16019   0.16047   0.16055   0.16084   0.16196
     Eigenvalues ---    0.16419   0.17136   0.17840   0.20375   0.21341
     Eigenvalues ---    0.21553   0.21704   0.21959   0.22323   0.22462
     Eigenvalues ---    0.22761   0.22839   0.22893   0.23081   0.23495
     Eigenvalues ---    0.23574   0.24367   0.24416   0.24647   0.24865
     Eigenvalues ---    0.25004   0.25246   0.26995   0.27357   0.27732
     Eigenvalues ---    0.27984   0.28114   0.28163   0.28288   0.29503
     Eigenvalues ---    0.29904   0.30567   0.31428   0.31564   0.31587
     Eigenvalues ---    0.32204   0.33595   0.33628   0.33643   0.33684
     Eigenvalues ---    0.33694   0.33754   0.33762   0.33774   0.33804
     Eigenvalues ---    0.33863   0.33975   0.33980   0.33983   0.34024
     Eigenvalues ---    0.34043   0.34058   0.34075   0.34094   0.34101
     Eigenvalues ---    0.34125   0.34165   0.34173   0.34174   0.34219
     Eigenvalues ---    0.34230   0.34246   0.34259   0.34283   0.34371
     Eigenvalues ---    0.34603   0.35085   0.35884   0.36058   0.36299
     Eigenvalues ---    0.36310   0.36328   0.36366   0.36489   0.39189
     Eigenvalues ---    0.39515   0.39878   0.42413   0.42570   0.42738
     Eigenvalues ---    0.45089   0.45162   0.45259   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45700   0.46019   0.48693   0.48751
     Eigenvalues ---    0.49079   0.49106   0.49228   0.54819   0.54966
     Eigenvalues ---    0.55402   0.55699   0.55853   0.71449   0.71482
     Eigenvalues ---    0.748761000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-4.43334414D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.20510    0.26187   -0.55443   -0.26583    0.35329
 Iteration  1 RMS(Cart)=  0.00950037 RMS(Int)=  0.00001838
 Iteration  2 RMS(Cart)=  0.00004210 RMS(Int)=  0.00000731
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000731
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00002   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00003   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00005   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377  -0.00001   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00011   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00006   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00001   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00004   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00004   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00007   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00004   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93159  -0.00001  -0.00034  -0.00001  -0.00036   2.93123
    R2        2.07177  -0.00001   0.00001  -0.00003  -0.00002   2.07176
    R3        2.07050   0.00001   0.00005   0.00003   0.00008   2.07058
    R4        2.07650   0.00000   0.00007   0.00000   0.00007   2.07657
    R5        2.84303   0.00003   0.00004  -0.00003   0.00000   2.84303
    R6        2.06998   0.00001   0.00000  -0.00003  -0.00002   2.06996
    R7        2.08000   0.00001  -0.00002   0.00002   0.00000   2.08001
    R8        2.62317   0.00005  -0.00006   0.00007   0.00000   2.62318
    R9        2.65226  -0.00007  -0.00001  -0.00016  -0.00016   2.65210
   R10        2.65574  -0.00006  -0.00020  -0.00010  -0.00030   2.65544
   R11        2.03920   0.00001  -0.00002  -0.00002  -0.00004   2.03916
   R12        2.60121   0.00008   0.00008  -0.00001   0.00007   2.60128
   R13        1.91137   0.00000   0.00000   0.00000   0.00000   1.91137
   R14        2.53069   0.00000   0.00003   0.00008   0.00010   2.53079
   R15        2.03571   0.00001  -0.00002  -0.00002  -0.00004   2.03568
   R16        4.16553  -0.00005  -0.00163  -0.00245  -0.00410   4.16144
   R17        2.91795  -0.00003  -0.00018  -0.00012  -0.00028   2.91767
   R18        2.07298   0.00001  -0.00001  -0.00002  -0.00004   2.07294
   R19        2.07736   0.00001  -0.00002   0.00001  -0.00001   2.07735
   R20        2.07535   0.00003   0.00001   0.00005   0.00005   2.07540
   R21        2.92731  -0.00006   0.00058   0.00006   0.00064   2.92796
   R22        2.07692  -0.00001   0.00004  -0.00003   0.00001   2.07692
   R23        2.07306  -0.00001   0.00002   0.00002   0.00004   2.07310
   R24        2.87919  -0.00001  -0.00030  -0.00004  -0.00034   2.87884
   R25        2.07059   0.00001  -0.00014   0.00000  -0.00014   2.07045
   R26        2.07667   0.00003  -0.00009  -0.00003  -0.00012   2.07655
   R27        2.40048  -0.00005  -0.00001  -0.00026  -0.00026   2.40023
   R28        2.53904   0.00000   0.00011   0.00022   0.00033   2.53938
   R29        4.22283   0.00019   0.00556   0.00995   0.01551   4.23834
   R30        2.38409  -0.00013  -0.00171  -0.00279  -0.00451   2.37958
   R31        2.91872  -0.00003   0.00006  -0.00001   0.00005   2.91878
   R32        2.07138   0.00000  -0.00005   0.00003  -0.00003   2.07135
   R33        2.07051  -0.00001   0.00001  -0.00001  -0.00001   2.07050
   R34        2.07379   0.00000  -0.00001   0.00001   0.00000   2.07379
   R35        2.84797   0.00000  -0.00007   0.00005  -0.00002   2.84795
   R36        2.07936   0.00001   0.00001   0.00001   0.00001   2.07937
   R37        2.08023   0.00001  -0.00001   0.00002   0.00000   2.08023
   R38        2.62013   0.00004   0.00023  -0.00004   0.00019   2.62033
   R39        2.65631  -0.00010  -0.00036  -0.00007  -0.00043   2.65588
   R40        2.65312   0.00013  -0.00007   0.00019   0.00013   2.65324
   R41        2.03356   0.00000   0.00001  -0.00002  -0.00001   2.03354
   R42        2.59512   0.00001   0.00015   0.00000   0.00015   2.59526
   R43        1.91265   0.00000   0.00000   0.00001   0.00001   1.91266
   R44        2.53255  -0.00003  -0.00009   0.00003  -0.00006   2.53248
   R45        2.03597  -0.00002  -0.00007   0.00000  -0.00007   2.03590
   R46        3.77353   0.00002   0.00147   0.00029   0.00175   3.77528
   R47        2.91858  -0.00003   0.00010  -0.00010   0.00000   2.91857
   R48        2.07269   0.00001  -0.00002   0.00001  -0.00001   2.07268
   R49        2.07217   0.00001  -0.00004   0.00002  -0.00002   2.07215
   R50        2.07083   0.00000   0.00000  -0.00002  -0.00001   2.07082
   R51        2.84478  -0.00003  -0.00004  -0.00006  -0.00010   2.84469
   R52        2.07812   0.00001   0.00003   0.00001   0.00004   2.07816
   R53        2.07848   0.00001   0.00000   0.00003   0.00003   2.07851
   R54        2.62149  -0.00002   0.00032  -0.00012   0.00020   2.62168
   R55        2.65030  -0.00002  -0.00030   0.00002  -0.00028   2.65002
   R56        2.64592   0.00006  -0.00018   0.00006  -0.00012   2.64580
   R57        2.03325  -0.00001   0.00000   0.00002   0.00002   2.03327
   R58        2.59760   0.00003   0.00022   0.00000   0.00022   2.59782
   R59        1.91253   0.00000   0.00002   0.00000   0.00002   1.91255
   R60        2.52911  -0.00002  -0.00012   0.00002  -0.00009   2.52902
   R61        2.03429  -0.00001   0.00000  -0.00002  -0.00003   2.03426
   R62        3.70840  -0.00003  -0.00058  -0.00020  -0.00079   3.70761
   R63        1.85516   0.00007   0.00002  -0.00012  -0.00011   1.85505
   R64        2.20249   0.00031   0.00107   0.00217   0.00323   2.20572
   R65        3.62450  -0.00007  -0.00003  -0.00013  -0.00017   3.62432
   R66        2.38906   0.00007   0.00007   0.00001   0.00008   2.38914
   R67        2.59274   0.00000   0.00013  -0.00001   0.00011   2.59286
   R68        2.86981  -0.00001  -0.00017   0.00006  -0.00011   2.86970
   R69        4.75459   0.00000   0.00394   0.00846   0.01241   4.76700
   R70        2.76994  -0.00009   0.00003  -0.00026  -0.00024   2.76970
   R71        1.91381   0.00001   0.00000   0.00002   0.00002   1.91383
   R72        2.89764   0.00004  -0.00008   0.00010   0.00001   2.89766
   R73        2.07337  -0.00002   0.00004  -0.00009  -0.00005   2.07332
   R74        2.06998   0.00001   0.00002   0.00004   0.00005   2.07003
   R75        2.41984  -0.00002   0.00006  -0.00003   0.00003   2.41987
   R76        2.54700  -0.00009  -0.00002  -0.00017  -0.00019   2.54681
   R77        3.96856   0.00027  -0.00188   0.00295   0.00107   3.96963
   R78        1.91753   0.00000   0.00004  -0.00001   0.00003   1.91756
   R79        2.78798   0.00001   0.00022   0.00002   0.00024   2.78822
   R80        2.06836   0.00002  -0.00003   0.00005   0.00002   2.06839
   R81        2.06262   0.00000   0.00001   0.00000   0.00001   2.06263
   R82        2.07148  -0.00007  -0.00004  -0.00006  -0.00010   2.07139
   R83        2.07220   0.00000   0.00001   0.00000   0.00001   2.07220
   R84        2.06859   0.00000  -0.00001   0.00001   0.00000   2.06860
   R85        2.06940   0.00000  -0.00001   0.00001   0.00000   2.06940
    A1        1.92451   0.00000   0.00008  -0.00004   0.00004   1.92454
    A2        1.93491   0.00000   0.00002   0.00006   0.00008   1.93499
    A3        1.95245   0.00001   0.00038   0.00001   0.00040   1.95285
    A4        1.88874   0.00000  -0.00013  -0.00001  -0.00014   1.88860
    A5        1.87385   0.00000  -0.00037  -0.00002  -0.00039   1.87346
    A6        1.88707  -0.00001  -0.00001   0.00000  -0.00001   1.88706
    A7        1.98781   0.00006   0.00020   0.00006   0.00025   1.98806
    A8        1.90831   0.00000  -0.00023   0.00003  -0.00020   1.90810
    A9        1.90498  -0.00002   0.00037   0.00006   0.00044   1.90542
   A10        1.88230  -0.00004  -0.00029  -0.00019  -0.00047   1.88182
   A11        1.91953  -0.00002  -0.00009   0.00004  -0.00004   1.91949
   A12        1.85624   0.00001   0.00000   0.00000   0.00000   1.85623
   A13        2.31006  -0.00016  -0.00061  -0.00031  -0.00093   2.30913
   A14        2.14274   0.00015   0.00059   0.00020   0.00080   2.14354
   A15        1.83038   0.00000   0.00002   0.00011   0.00013   1.83051
   A16        1.91995  -0.00001   0.00006  -0.00011  -0.00005   1.91990
   A17        2.24478  -0.00001  -0.00026  -0.00005  -0.00031   2.24447
   A18        2.11821   0.00001   0.00018   0.00013   0.00031   2.11852
   A19        1.89331   0.00001  -0.00007  -0.00002  -0.00010   1.89321
   A20        2.19214  -0.00001  -0.00008   0.00005  -0.00003   2.19210
   A21        2.19763  -0.00001   0.00015  -0.00003   0.00012   2.19775
   A22        1.92603  -0.00005  -0.00001  -0.00003  -0.00005   1.92598
   A23        2.15793   0.00004   0.00008   0.00001   0.00010   2.15803
   A24        2.19922   0.00001  -0.00007   0.00002  -0.00004   2.19918
   A25        1.85510   0.00004   0.00001   0.00006   0.00007   1.85517
   A26        2.23779   0.00013   0.00121   0.00077   0.00197   2.23976
   A27        2.18903  -0.00017  -0.00116  -0.00078  -0.00192   2.18711
   A28        1.93758   0.00003   0.00060   0.00002   0.00062   1.93820
   A29        1.93531   0.00000   0.00001  -0.00004  -0.00004   1.93527
   A30        1.93235   0.00004  -0.00046   0.00018  -0.00028   1.93206
   A31        1.88926  -0.00001  -0.00018  -0.00004  -0.00021   1.88905
   A32        1.88499  -0.00003   0.00005  -0.00010  -0.00004   1.88495
   A33        1.88243  -0.00002  -0.00003  -0.00003  -0.00006   1.88237
   A34        1.96915  -0.00012   0.00090  -0.00025   0.00064   1.96979
   A35        1.91466   0.00003  -0.00004  -0.00007  -0.00010   1.91455
   A36        1.91131   0.00005   0.00031   0.00008   0.00039   1.91170
   A37        1.89949   0.00004  -0.00050   0.00009  -0.00041   1.89908
   A38        1.89246   0.00002  -0.00070   0.00018  -0.00052   1.89194
   A39        1.87426  -0.00002  -0.00002  -0.00002  -0.00004   1.87423
   A40        1.93604  -0.00001  -0.00030  -0.00022  -0.00054   1.93551
   A41        1.94005   0.00000  -0.00016  -0.00016  -0.00031   1.93974
   A42        1.90576   0.00003  -0.00121   0.00030  -0.00090   1.90486
   A43        1.90376  -0.00002   0.00057  -0.00014   0.00043   1.90419
   A44        1.89005   0.00001   0.00033   0.00023   0.00057   1.89061
   A45        1.88685  -0.00002   0.00082  -0.00001   0.00081   1.88766
   A46        2.11828   0.00012   0.00005   0.00034   0.00038   2.11866
   A47        2.03240  -0.00012   0.00024  -0.00040  -0.00018   2.03222
   A48        2.13171   0.00000  -0.00020   0.00008  -0.00010   2.13161
   A49        1.80049   0.00000  -0.00049  -0.00104  -0.00152   1.79898
   A50        1.86442   0.00009   0.00020   0.00126   0.00146   1.86588
   A51        1.93821   0.00000  -0.00010   0.00000  -0.00011   1.93811
   A52        1.92149  -0.00003  -0.00006  -0.00006  -0.00012   1.92137
   A53        1.94229   0.00001  -0.00001   0.00004   0.00003   1.94231
   A54        1.88933   0.00001   0.00004   0.00004   0.00008   1.88941
   A55        1.89048  -0.00001   0.00018  -0.00005   0.00014   1.89061
   A56        1.88020   0.00001  -0.00004   0.00003  -0.00001   1.88019
   A57        1.98019   0.00010  -0.00017   0.00027   0.00011   1.98030
   A58        1.89998  -0.00003  -0.00012   0.00004  -0.00009   1.89989
   A59        1.90683  -0.00002   0.00003  -0.00010  -0.00007   1.90676
   A60        1.90153  -0.00003   0.00014  -0.00008   0.00006   1.90159
   A61        1.91453  -0.00004   0.00019  -0.00014   0.00005   1.91457
   A62        1.85667   0.00002  -0.00007  -0.00001  -0.00008   1.85659
   A63        2.32021   0.00014  -0.00076   0.00031  -0.00045   2.31976
   A64        2.13552  -0.00017   0.00078  -0.00033   0.00045   2.13597
   A65        1.82729   0.00003  -0.00003   0.00002   0.00000   1.82728
   A66        1.91376  -0.00004  -0.00002  -0.00002  -0.00004   1.91372
   A67        2.25174   0.00004  -0.00008   0.00004  -0.00004   2.25170
   A68        2.11705   0.00000   0.00011  -0.00003   0.00008   2.11713
   A69        1.90423   0.00002   0.00008   0.00005   0.00013   1.90436
   A70        2.18828   0.00001   0.00010   0.00008   0.00017   2.18845
   A71        2.18992  -0.00003  -0.00015  -0.00012  -0.00026   2.18965
   A72        1.91059   0.00002  -0.00003   0.00000  -0.00004   1.91056
   A73        2.19330  -0.00004  -0.00017   0.00002  -0.00015   2.19315
   A74        2.17797   0.00002   0.00022   0.00001   0.00023   2.17819
   A75        1.86886  -0.00003   0.00000  -0.00005  -0.00005   1.86881
   A76        2.20432  -0.00029  -0.00096  -0.00064  -0.00160   2.20272
   A77        2.18608   0.00032   0.00074   0.00074   0.00150   2.18758
   A78        1.94235   0.00000   0.00003   0.00002   0.00005   1.94240
   A79        1.93995   0.00002  -0.00005   0.00005   0.00000   1.93995
   A80        1.92580   0.00000  -0.00023   0.00004  -0.00019   1.92561
   A81        1.88962  -0.00002   0.00015  -0.00008   0.00007   1.88969
   A82        1.87649   0.00000   0.00002   0.00001   0.00003   1.87652
   A83        1.88748  -0.00001   0.00009  -0.00005   0.00004   1.88752
   A84        1.96262   0.00004   0.00009  -0.00001   0.00007   1.96269
   A85        1.90689  -0.00001  -0.00016   0.00006  -0.00010   1.90679
   A86        1.90602   0.00000  -0.00007   0.00004  -0.00001   1.90600
   A87        1.91034  -0.00001   0.00014   0.00000   0.00014   1.91047
   A88        1.91924  -0.00003   0.00004  -0.00011  -0.00007   1.91917
   A89        1.85563   0.00001  -0.00006   0.00003  -0.00003   1.85560
   A90        2.30503   0.00011  -0.00053   0.00016  -0.00037   2.30466
   A91        2.14966  -0.00012   0.00053  -0.00017   0.00036   2.15002
   A92        1.82849   0.00001   0.00000   0.00002   0.00002   1.82851
   A93        1.91426  -0.00003  -0.00004  -0.00003  -0.00007   1.91419
   A94        2.25013   0.00003  -0.00003   0.00010   0.00007   2.25020
   A95        2.11875  -0.00001   0.00008  -0.00007   0.00000   2.11876
   A96        1.90126   0.00002   0.00000   0.00005   0.00004   1.90130
   A97        2.19094   0.00000   0.00004   0.00004   0.00007   2.19101
   A98        2.19074  -0.00002  -0.00006  -0.00009  -0.00014   2.19060
   A99        1.91229  -0.00004  -0.00001  -0.00009  -0.00010   1.91219
   A100       2.19057  -0.00001  -0.00011   0.00000  -0.00011   2.19045
   A101       2.17995   0.00005   0.00009   0.00011   0.00019   2.18014
   A102       1.86845   0.00003   0.00005   0.00005   0.00011   1.86856
   A103       2.25538  -0.00017  -0.00019  -0.00043  -0.00062   2.25476
   A104       2.15685   0.00014   0.00008   0.00028   0.00037   2.15722
   A105       1.78601  -0.00005   0.00003   0.00081   0.00087   1.78689
   A106       2.07757  -0.00017  -0.00247  -0.00180  -0.00425   2.07332
   A107       2.17981   0.00027   0.00249   0.00196   0.00444   2.18425
   A108       2.03479   0.00003  -0.00150  -0.00230  -0.00383   2.03096
   A109       2.12303   0.00019  -0.00019   0.00040   0.00021   2.12324
   A110       2.12473  -0.00010   0.00007  -0.00014  -0.00007   2.12467
   A111       2.03531  -0.00008   0.00012  -0.00027  -0.00015   2.03516
   A112       2.22273  -0.00027  -0.00281  -0.00418  -0.00698   2.21575
   A113       2.13580   0.00012   0.00003   0.00032   0.00035   2.13615
   A114       2.07554  -0.00006   0.00014  -0.00021  -0.00007   2.07547
   A115       2.07040  -0.00006  -0.00014  -0.00005  -0.00019   2.07021
   A116       1.98001  -0.00011   0.00032  -0.00059  -0.00027   1.97974
   A117       1.90527   0.00000  -0.00011   0.00000  -0.00011   1.90515
   A118       1.90381   0.00003   0.00000   0.00021   0.00021   1.90402
   A119       1.82618   0.00006  -0.00036   0.00024  -0.00012   1.82606
   A120       1.94202   0.00004   0.00009   0.00021   0.00031   1.94233
   A121       1.90397  -0.00001   0.00003  -0.00006  -0.00004   1.90394
   A122       2.11047  -0.00003  -0.00039   0.00002  -0.00038   2.11009
   A123       2.04040   0.00007  -0.00002   0.00006   0.00005   2.04045
   A124       2.13159  -0.00004   0.00044  -0.00013   0.00032   2.13191
   A125       2.13573   0.00006  -0.00041  -0.00080  -0.00123   2.13450
   A126       2.06150  -0.00002  -0.00009   0.00010   0.00001   2.06151
   A127       2.16088   0.00004   0.00032   0.00008   0.00040   2.16128
   A128       2.04251  -0.00001  -0.00015   0.00008  -0.00007   2.04244
   A129       1.91439   0.00002  -0.00014   0.00003  -0.00011   1.91428
   A130       1.89856  -0.00005   0.00012  -0.00026  -0.00014   1.89842
   A131       1.90296   0.00005  -0.00017   0.00033   0.00016   1.90312
   A132       1.91458  -0.00001  -0.00009  -0.00006  -0.00015   1.91442
   A133       1.92890  -0.00001   0.00014  -0.00011   0.00003   1.92892
   A134       1.90412   0.00000   0.00014   0.00008   0.00022   1.90433
   A135       1.90433  -0.00001   0.00002   0.00013   0.00015   1.90448
   A136       1.90611  -0.00001  -0.00004  -0.00019  -0.00022   1.90588
   A137       1.97652   0.00002   0.00000   0.00008   0.00008   1.97660
   A138       1.87572   0.00000  -0.00003  -0.00004  -0.00008   1.87564
   A139       1.89330   0.00000  -0.00003   0.00005   0.00002   1.89331
   A140       1.90522  -0.00001   0.00008  -0.00003   0.00005   1.90528
   A141       1.69052   0.00013   0.00143   0.00089   0.00233   1.69284
   A142       1.54820   0.00005   0.00169   0.00042   0.00211   1.55032
   A143       1.67355  -0.00014  -0.00105   0.00016  -0.00092   1.67263
   A144       1.60439  -0.00007  -0.00028   0.00036   0.00008   1.60446
   A145       1.67321  -0.00002   0.00006  -0.00047  -0.00041   1.67280
   A146       1.54714  -0.00003   0.00035   0.00004   0.00037   1.54751
   A147       1.50939  -0.00016  -0.00186  -0.00153  -0.00339   1.50599
   A148       1.45032  -0.00003  -0.00061  -0.00032  -0.00093   1.44939
   A149       1.57759  -0.00011   0.00028  -0.00030  -0.00002   1.57757
   A150       1.60682   0.00013  -0.00003  -0.00019  -0.00020   1.60662
   A151       1.47295   0.00017  -0.00090   0.00054  -0.00035   1.47260
   A152       1.49533   0.00008   0.00067   0.00018   0.00085   1.49619
   A153       3.17440   0.00011  -0.00050   0.00033  -0.00021   3.17420
   A154       3.19991  -0.00003  -0.00043  -0.00063  -0.00107   3.19884
   A155       3.29491   0.00006   0.00115   0.00125   0.00240   3.29731
   A156       3.22175  -0.00010   0.00064   0.00058   0.00119   3.22294
   A157       3.34137   0.00003  -0.00173  -0.00136  -0.00307   3.33831
   A158       3.00337   0.00001   0.00104   0.00000   0.00104   3.00442
   A159       3.03510   0.00013  -0.00058   0.00073   0.00014   3.03524
   A160       3.23050  -0.00005   0.00060  -0.00029   0.00031   3.23081
    D1        3.11188  -0.00001  -0.00052  -0.00019  -0.00071   3.11117
    D2        1.00506   0.00000  -0.00013   0.00000  -0.00012   1.00494
    D3       -1.01882   0.00000  -0.00021  -0.00005  -0.00025  -1.01907
    D4        1.02056  -0.00001  -0.00042  -0.00018  -0.00061   1.01995
    D5       -1.08626   0.00000  -0.00003   0.00000  -0.00002  -1.08628
    D6       -3.11014   0.00000  -0.00011  -0.00004  -0.00015  -3.11030
    D7       -1.08729   0.00000  -0.00069  -0.00023  -0.00093  -1.08821
    D8        3.08908   0.00000  -0.00029  -0.00005  -0.00034   3.08874
    D9        1.06520   0.00001  -0.00037  -0.00009  -0.00047   1.06473
   D10       -2.13650  -0.00002  -0.00582  -0.00156  -0.00737  -2.14387
   D11        1.00584   0.00000  -0.00412  -0.00122  -0.00533   1.00051
   D12       -0.01519  -0.00001  -0.00619  -0.00162  -0.00781  -0.02300
   D13        3.12715   0.00001  -0.00449  -0.00128  -0.00577   3.12138
   D14        2.00213  -0.00003  -0.00639  -0.00171  -0.00810   1.99403
   D15       -1.13871  -0.00001  -0.00469  -0.00137  -0.00606  -1.14477
   D16       -3.13922  -0.00004   0.00104  -0.00061   0.00043  -3.13879
   D17        0.02612   0.00001   0.00228   0.00054   0.00283   0.02895
   D18        0.00172  -0.00005  -0.00044  -0.00090  -0.00134   0.00038
   D19       -3.11612  -0.00001   0.00080   0.00025   0.00105  -3.11507
   D20        3.14088   0.00001  -0.00083   0.00022  -0.00061   3.14027
   D21       -0.01591   0.00000  -0.00092  -0.00033  -0.00125  -0.01717
   D22       -0.00014   0.00002   0.00048   0.00048   0.00096   0.00081
   D23        3.12625   0.00001   0.00038  -0.00007   0.00031   3.12656
   D24       -0.00269   0.00007   0.00023   0.00100   0.00124  -0.00145
   D25        3.08654   0.00007   0.00151   0.00210   0.00362   3.09016
   D26        3.11717   0.00003  -0.00091  -0.00006  -0.00097   3.11621
   D27       -0.07678   0.00003   0.00037   0.00104   0.00142  -0.07537
   D28       -0.00157   0.00003  -0.00035   0.00013  -0.00022  -0.00179
   D29        3.14086   0.00000   0.00045  -0.00038   0.00007   3.14092
   D30       -3.12790   0.00004  -0.00026   0.00069   0.00043  -3.12747
   D31        0.01452   0.00001   0.00055   0.00017   0.00072   0.01524
   D32        0.00257  -0.00006   0.00008  -0.00068  -0.00061   0.00197
   D33       -3.08853  -0.00007  -0.00124  -0.00180  -0.00305  -3.09158
   D34       -3.13987  -0.00003  -0.00075  -0.00015  -0.00090  -3.14078
   D35        0.05221  -0.00004  -0.00207  -0.00127  -0.00334   0.04886
   D36        2.01195   0.00003  -0.00189  -0.00075  -0.00265   2.00930
   D37       -2.59999   0.00001  -0.00165  -0.00119  -0.00283  -2.60282
   D38        0.45270   0.00006  -0.00225  -0.00090  -0.00315   0.44955
   D39       -1.02315  -0.00010  -0.00131  -0.00148  -0.00279  -1.02594
   D40       -1.19134   0.00004  -0.00033   0.00058   0.00024  -1.19110
   D41        0.47991   0.00002  -0.00009   0.00015   0.00006   0.47997
   D42       -2.75059   0.00007  -0.00069   0.00043  -0.00026  -2.75085
   D43        2.05675  -0.00009   0.00024  -0.00015   0.00010   2.05685
   D44        1.06609   0.00000  -0.00120   0.00061  -0.00059   1.06550
   D45       -3.09627  -0.00001  -0.00126   0.00051  -0.00075  -3.09702
   D46       -1.04340   0.00001  -0.00112   0.00050  -0.00062  -1.04402
   D47       -1.03477   0.00000  -0.00138   0.00067  -0.00071  -1.03548
   D48        1.08605  -0.00001  -0.00144   0.00057  -0.00087   1.08519
   D49        3.13893   0.00001  -0.00130   0.00056  -0.00075   3.13818
   D50       -3.12358   0.00000  -0.00104   0.00062  -0.00041  -3.12400
   D51       -1.00276  -0.00001  -0.00110   0.00052  -0.00057  -1.00333
   D52        1.05012   0.00001  -0.00097   0.00051  -0.00045   1.04966
   D53       -1.05894   0.00002   0.00023   0.00026   0.00050  -1.05845
   D54        1.06247  -0.00001   0.00064  -0.00017   0.00046   1.06294
   D55       -3.14057  -0.00002   0.00078  -0.00009   0.00070  -3.13987
   D56        3.09486   0.00003   0.00004   0.00044   0.00049   3.09535
   D57       -1.06692   0.00000   0.00045   0.00001   0.00046  -1.06646
   D58        1.01323  -0.00001   0.00059   0.00010   0.00069   1.01392
   D59        1.06125   0.00002   0.00072   0.00032   0.00104   1.06230
   D60       -3.10052  -0.00002   0.00113  -0.00011   0.00101  -3.09951
   D61       -1.02038  -0.00002   0.00127  -0.00003   0.00125  -1.01913
   D62       -0.89905  -0.00005  -0.00571  -0.00510  -0.01082  -0.90986
   D63        2.20049  -0.00002  -0.00343  -0.00450  -0.00794   2.19255
   D64       -3.04161  -0.00003  -0.00570  -0.00467  -0.01036  -3.05197
   D65        0.05793   0.00000  -0.00342  -0.00406  -0.00749   0.05044
   D66        1.19199   0.00000  -0.00717  -0.00472  -0.01189   1.18010
   D67       -1.99166   0.00002  -0.00489  -0.00411  -0.00902  -2.00068
   D68        2.98646   0.00003   0.00087   0.00114   0.00200   2.98846
   D69       -0.11066   0.00001  -0.00154   0.00051  -0.00104  -0.11170
   D70       -3.00365   0.00005  -0.00091  -0.00053  -0.00141  -3.00506
   D71        0.09554   0.00008   0.00139   0.00010   0.00149   0.09703
   D72        0.07527  -0.00007   0.00115  -0.00135  -0.00018   0.07508
   D73       -0.03558  -0.00006  -0.00038  -0.00087  -0.00128  -0.03686
   D74        2.33517  -0.00012  -0.00143  -0.00039  -0.00184   2.33333
   D75       -1.03340   0.00000   0.00000  -0.00021  -0.00021  -1.03361
   D76        1.08695   0.00001  -0.00002  -0.00010  -0.00012   1.08683
   D77        3.10775   0.00000  -0.00015  -0.00015  -0.00030   3.10745
   D78       -3.12562   0.00000   0.00006  -0.00022  -0.00017  -3.12578
   D79       -1.00527   0.00001   0.00004  -0.00011  -0.00007  -1.00534
   D80        1.01553   0.00000  -0.00009  -0.00016  -0.00026   1.01528
   D81        1.07414  -0.00001   0.00015  -0.00025  -0.00009   1.07405
   D82       -3.08870   0.00000   0.00014  -0.00014   0.00000  -3.08870
   D83       -1.06790   0.00000   0.00000  -0.00019  -0.00018  -1.06808
   D84       -0.22424  -0.00001  -0.00040  -0.00041  -0.00082  -0.22505
   D85        2.89488   0.00001  -0.00090  -0.00022  -0.00113   2.89375
   D86       -2.34372  -0.00002  -0.00023  -0.00059  -0.00082  -2.34454
   D87        0.77540  -0.00001  -0.00073  -0.00040  -0.00114   0.77427
   D88        1.91355   0.00000  -0.00034  -0.00045  -0.00079   1.91276
   D89       -1.25052   0.00001  -0.00084  -0.00026  -0.00110  -1.25162
   D90        3.11615  -0.00001  -0.00003   0.00020   0.00016   3.11631
   D91        0.01313   0.00000  -0.00047   0.00041  -0.00006   0.01307
   D92       -0.00582  -0.00002   0.00039   0.00004   0.00043  -0.00539
   D93       -3.10884  -0.00001  -0.00004   0.00025   0.00021  -3.10863
   D94       -3.11528   0.00000  -0.00006  -0.00018  -0.00024  -3.11552
   D95       -0.01373   0.00000   0.00074   0.00002   0.00077  -0.01296
   D96        0.00931   0.00001  -0.00045  -0.00003  -0.00048   0.00882
   D97        3.11085   0.00001   0.00035   0.00017   0.00052   3.11138
   D98        0.00022   0.00002  -0.00019  -0.00003  -0.00022   0.00000
   D99       -2.91666  -0.00003   0.00065  -0.00040   0.00026  -2.91640
   D100       3.10674   0.00001   0.00020  -0.00022  -0.00003   3.10671
   D101       0.18986  -0.00004   0.00104  -0.00059   0.00046   0.19032
   D102      -0.00962   0.00000   0.00035   0.00001   0.00036  -0.00926
   D103       3.07870   0.00001   0.00064   0.00056   0.00120   3.07989
   D104      -3.11112   0.00000  -0.00046  -0.00020  -0.00065  -3.11178
   D105      -0.02280   0.00001  -0.00017   0.00035   0.00018  -0.02263
   D106       0.00575  -0.00001  -0.00010   0.00001  -0.00009   0.00566
   D107       2.92562  -0.00006  -0.00123   0.00015  -0.00108   2.92454
   D108      -3.08314  -0.00001  -0.00037  -0.00053  -0.00090  -3.08404
   D109      -0.16327  -0.00006  -0.00150  -0.00039  -0.00189  -0.16516
   D110      -0.50531   0.00005   0.00114  -0.00208  -0.00093  -0.50624
   D111      -2.06559  -0.00001  -0.00072  -0.00254  -0.00326  -2.06885
   D112       1.16615  -0.00010   0.00011  -0.00193  -0.00184   1.16431
   D113       2.77451   0.00004   0.00010  -0.00208  -0.00198   2.77253
   D114       2.90018   0.00005   0.00229  -0.00236  -0.00007   2.90011
   D115       1.33989  -0.00001   0.00043  -0.00282  -0.00239   1.33750
   D116      -1.71155  -0.00010   0.00126  -0.00221  -0.00097  -1.71253
   D117      -0.10320   0.00004   0.00126  -0.00237  -0.00111  -0.10431
   D118      -1.05218   0.00001  -0.00070   0.00024  -0.00047  -1.05264
   D119       3.10625   0.00000  -0.00083   0.00021  -0.00062   3.10563
   D120       1.08330   0.00000  -0.00063   0.00012  -0.00052   1.08278
   D121       1.05550   0.00000  -0.00053   0.00019  -0.00034   1.05516
   D122      -1.06926   0.00000  -0.00066   0.00016  -0.00049  -1.06976
   D123      -3.09221  -0.00001  -0.00046   0.00007  -0.00039  -3.09260
   D124      -3.13382   0.00001  -0.00060   0.00018  -0.00042  -3.13424
   D125       1.02460   0.00000  -0.00073   0.00016  -0.00057   1.02403
   D126      -0.99835  -0.00001  -0.00053   0.00006  -0.00047  -0.99881
   D127       0.50809   0.00001  -0.00144  -0.00190  -0.00333   0.50475
   D128      -2.63070  -0.00003  -0.00153  -0.00244  -0.00397  -2.63466
   D129       2.63089   0.00002  -0.00148  -0.00184  -0.00332   2.62757
   D130      -0.50789  -0.00001  -0.00157  -0.00238  -0.00395  -0.51184
   D131      -1.61990   0.00001  -0.00145  -0.00187  -0.00331  -1.62322
   D132       1.52450  -0.00003  -0.00154  -0.00241  -0.00395   1.52055
   D133      -3.13248   0.00002  -0.00006   0.00041   0.00035  -3.13213
   D134      -0.00135   0.00001   0.00095   0.00009   0.00104  -0.00031
   D135       0.00668   0.00005   0.00002   0.00088   0.00090   0.00758
   D136       3.13781   0.00004   0.00104   0.00056   0.00159   3.13940
   D137       3.13252  -0.00001  -0.00001  -0.00034  -0.00036   3.13216
   D138       0.01358  -0.00001   0.00130  -0.00024   0.00106   0.01463
   D139      -0.00691  -0.00004  -0.00009  -0.00076  -0.00085  -0.00776
   D140      -3.12586  -0.00004   0.00123  -0.00066   0.00057  -3.12529
   D141      -0.00404  -0.00005   0.00006  -0.00068  -0.00063  -0.00466
   D142       3.06251  -0.00008  -0.00051  -0.00218  -0.00270   3.05982
   D143      -3.13609  -0.00004  -0.00087  -0.00039  -0.00126  -3.13735
   D144      -0.06954  -0.00007  -0.00143  -0.00189  -0.00333  -0.07287
   D145       0.00471   0.00001   0.00013   0.00037   0.00050   0.00521
   D146      -3.10829  -0.00001   0.00155  -0.00008   0.00146  -3.10682
   D147       3.12366   0.00001  -0.00118   0.00027  -0.00092   3.12274
   D148       0.01066  -0.00001   0.00024  -0.00018   0.00005   0.01071
   D149      -0.00045   0.00002  -0.00011   0.00019   0.00007  -0.00038
   D150      -3.07228   0.00007   0.00044   0.00162   0.00205  -3.07022
   D151       3.11276   0.00004  -0.00153   0.00063  -0.00089   3.11187
   D152       0.04094   0.00009  -0.00097   0.00206   0.00109   0.04202
   D153      -1.53504  -0.00002   0.00069  -0.00208  -0.00138  -1.53642
   D154       0.15380   0.00011   0.00230  -0.00113   0.00117   0.15497
   D155       1.64994  -0.00005   0.00034  -0.00265  -0.00232   1.64763
   D156      -3.13929   0.00004   0.00097  -0.00245  -0.00147  -3.14076
   D157       1.52041  -0.00007   0.00003  -0.00381  -0.00378   1.51663
   D158      -3.07393   0.00007   0.00164  -0.00287  -0.00122  -3.07515
   D159      -1.57779  -0.00010  -0.00032  -0.00439  -0.00471  -1.58250
   D160      -0.08383   0.00000   0.00031  -0.00418  -0.00387  -0.08770
   D161      -0.00454   0.00000  -0.00025   0.00102   0.00079  -0.00375
   D162      -2.48794  -0.00017  -0.00159  -0.00108  -0.00264  -2.49058
   D163       1.65957   0.00008   0.00306   0.00565   0.00869   1.66825
   D164      -0.02917  -0.00005   0.00157   0.00475   0.00630  -0.02286
   D165      -1.53764   0.00012   0.00342   0.00627   0.00968  -1.52796
   D166      -3.02902   0.00005   0.00278   0.00605   0.00882  -3.02020
   D167      -0.66581   0.00005   0.00301   0.00403   0.00706  -0.65874
   D168      -2.35454  -0.00008   0.00153   0.00313   0.00468  -2.34986
   D169       2.42017   0.00009   0.00338   0.00465   0.00805   2.42822
   D170       0.92880   0.00002   0.00274   0.00443   0.00719   0.93599
   D171       0.82356  -0.00003   0.00292   0.00417   0.00710   0.83066
   D172      -2.33448  -0.00004   0.00327   0.00361   0.00690  -2.32758
   D173       0.09533  -0.00004  -0.00055  -0.00188  -0.00242   0.09291
   D174      -3.10481  -0.00004  -0.00002  -0.00064  -0.00065  -3.10546
   D175      -3.03061  -0.00003  -0.00089  -0.00135  -0.00223  -3.03285
   D176       0.05243  -0.00003  -0.00035  -0.00011  -0.00046   0.05197
   D177      -1.17531   0.00001  -0.00006   0.00121   0.00114  -1.17417
   D178       0.87034   0.00001  -0.00012   0.00112   0.00101   0.87135
   D179       2.99736   0.00001  -0.00004   0.00101   0.00097   2.99833
   D180       1.95062   0.00000   0.00027   0.00069   0.00095   1.95158
   D181      -2.28691   0.00000   0.00022   0.00060   0.00082  -2.28610
   D182      -0.15989   0.00000   0.00029   0.00048   0.00078  -0.15911
   D183       3.09797  -0.00003  -0.00282  -0.00402  -0.00683   3.09114
   D184       1.41632  -0.00002  -0.00316  -0.00377  -0.00693   1.40939
   D185      -1.64035  -0.00007  -0.00254  -0.00403  -0.00658  -1.64693
   D186      -0.17049   0.00010  -0.00341  -0.00347  -0.00687  -0.17736
   D187      -1.52564  -0.00002  -0.00110  -0.00192  -0.00301  -1.52865
   D188       0.50323  -0.00002  -0.00142  -0.00198  -0.00340   0.49983
   D189       2.58218  -0.00001  -0.00145  -0.00193  -0.00338   2.57880
   D190       1.67433  -0.00003  -0.00164  -0.00315  -0.00478   1.66955
   D191      -2.57998  -0.00002  -0.00197  -0.00321  -0.00517  -2.58514
   D192      -0.50102  -0.00002  -0.00200  -0.00316  -0.00515  -0.50618
   D193       0.88343  -0.00004  -0.00273  -0.00164  -0.00436   0.87907
   D194      -2.29819  -0.00002  -0.00187  -0.00289  -0.00476  -2.30295
   D195      -1.19148  -0.00001  -0.00254  -0.00147  -0.00400  -1.19548
   D196       1.91008   0.00001  -0.00168  -0.00273  -0.00440   1.90568
   D197       3.03801  -0.00005  -0.00241  -0.00164  -0.00404   3.03397
   D198      -0.14361  -0.00003  -0.00155  -0.00290  -0.00445  -0.14806
   D199       0.86092  -0.00010   0.00295   0.00195   0.00490   0.86582
   D200      -2.23852  -0.00012   0.00205   0.00327   0.00533  -2.23319
   D201       0.00277  -0.00004   0.00018   0.00061   0.00078   0.00356
   D202      -2.92798  -0.00009  -0.00029  -0.00084  -0.00113  -2.92911
   D203       3.10382  -0.00002   0.00103  -0.00067   0.00036   3.10417
   D204       0.17306  -0.00007   0.00056  -0.00211  -0.00155   0.17151
   D205       2.17794  -0.00004  -0.00101   0.00032  -0.00070   2.17724
   D206      -2.55682   0.00001   0.00069   0.00073   0.00141  -2.55541
   D207       0.50716   0.00010   0.00004   0.00019   0.00024   0.50740
   D208      -1.10737  -0.00001   0.00006   0.00044   0.00050  -1.10687
   D209      -2.50022   0.00009   0.00168   0.00189   0.00356  -2.49666
   D210      -0.40611   0.00006   0.00156   0.00167   0.00323  -0.40288
   D211       1.66859   0.00006   0.00170   0.00180   0.00350   1.67209
   D212       0.85010   0.00005   0.00120   0.00046   0.00166   0.85176
   D213       2.94421   0.00002   0.00109   0.00024   0.00133   2.94554
   D214      -1.26427   0.00001   0.00123   0.00037   0.00160  -1.26267
         Item               Value     Threshold  Converged?
 Maximum Force            0.000320     0.000450     YES
 RMS     Force            0.000061     0.000300     YES
 Maximum Displacement     0.050836     0.001800     NO 
 RMS     Displacement     0.009495     0.001200     NO 
 Predicted change in Energy=-1.011757D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.162995   -2.674625   -3.383343
      2          6           0       -3.408111   -1.329659   -3.548419
      3          6           0       -2.154015   -1.229122   -2.723464
      4          6           0       -1.739921   -0.319693   -1.759953
      5          7           0       -1.099628   -2.149523   -2.827119
      6          6           0       -0.108746   -1.778643   -1.946521
      7          7           0       -0.465199   -0.670660   -1.284049
      8          6           0       -5.244858   -0.731240   -0.106737
      9          6           0       -5.826192    0.316733    0.866722
     10          6           0       -5.116220    1.690271    0.766734
     11          6           0       -3.635952    1.562577    1.103334
     12          8           0       -3.247150    1.004471    2.176004
     13          8           0       -2.771462    2.028245    0.185971
     14          6           0       -2.268800   -3.827419    3.252008
     15          6           0       -0.849493   -3.592230    3.814044
     16          6           0       -0.065557   -2.556445    3.049937
     17          6           0       -0.261747   -1.938451    1.824254
     18          7           0        1.114928   -1.983412    3.553257
     19          6           0        1.582495   -1.055249    2.655483
     20          7           0        0.766748   -1.011034    1.593146
     21          6           0        4.610681   -4.068537   -1.331908
     22          6           0        5.100734   -2.669858   -1.766474
     23          6           0        4.077398   -1.596359   -1.508711
     24          6           0        3.074581   -1.477806   -0.557394
     25          7           0        3.976780   -0.430383   -2.281304
     26          6           0        2.941756    0.335737   -1.800049
     27          7           0        2.378478   -0.278893   -0.753151
     28          1           0       -5.079880   -2.671779   -3.984379
     29          1           0       -4.440411   -2.840531   -2.336404
     30          1           0       -3.556238   -3.528442   -3.715560
     31          1           0       -4.068049   -0.505406   -3.256981
     32          1           0       -3.171686   -1.176045   -4.612387
     33          1           0       -2.270689    0.534079   -1.367827
     34          1           0       -1.080493   -2.956746   -3.436266
     35          1           0        0.815322   -2.318965   -1.825765
     36          1           0       -4.185441   -0.920983    0.105261
     37          1           0       -5.331447   -0.389411   -1.147931
     38          1           0       -5.784395   -1.683812   -0.019143
     39          1           0       -6.897476    0.456018    0.664518
     40          1           0       -5.731777   -0.047681    1.897148
     41          1           0       -5.220166    2.116630   -0.237172
     42          1           0       -5.574704    2.385851    1.483298
     43          1           0       -2.856036   -2.901990    3.265973
     44          1           0       -2.793454   -4.575972    3.856062
     45          1           0       -2.232176   -4.197245    2.219448
     46          1           0       -0.931018   -3.275483    4.864665
     47          1           0       -0.298620   -4.545279    3.819090
     48          1           0       -1.067063   -2.066768    1.122111
     49          1           0        1.532818   -2.194798    4.450534
     50          1           0        2.440852   -0.420062    2.798470
     51          1           0        4.387355   -4.096535   -0.258434
     52          1           0        3.705643   -4.358319   -1.879009
     53          1           0        5.383361   -4.820496   -1.527773
     54          1           0        5.349444   -2.689399   -2.837517
     55          1           0        6.034997   -2.433010   -1.236536
     56          1           0        2.806312   -2.159467    0.230678
     57          1           0        4.557139   -0.200741   -3.078014
     58          1           0        2.611591    1.272386   -2.215380
     59          8           0       -0.662126    1.266563    1.081295
     60          1           0       -1.027174    0.854476    1.894044
     61          1           0       -1.618895    1.690247    0.564105
     62          6           0        3.112624    2.648190    1.331707
     63          8           0        2.503126    1.574846    1.605279
     64          7           0        2.447933    3.755917    0.869399
     65          6           0        0.986644    3.810184    0.770099
     66          6           0        0.445529    3.272884   -0.560216
     67          8           0        0.816353    2.132030   -1.008240
     68          7           0       -0.465386    4.032900   -1.199705
     69          1           0        0.549329    3.153512    1.532516
     70          1           0        0.653301    4.838220    0.948860
     71          1           0        2.981206    4.583840    0.633107
     72          1           0       -0.739087    4.911902   -0.772949
     73          6           0       -1.273765    3.561043   -2.340259
     74          1           0       -1.405114    4.374610   -3.060591
     75          1           0       -0.755108    2.727570   -2.817421
     76          1           0       -2.245753    3.214508   -1.970592
     77          6           0        4.613589    2.784173    1.517972
     78          1           0        4.847575    2.745725    2.588589
     79          1           0        5.113838    1.934990    1.041625
     80          1           0        5.017484    3.715681    1.107651
     81         27           0        0.789049    0.397880    0.176941
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1010403      0.0745540      0.0676552
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5181.3348193292 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34261 LenP2D=  125370.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.40D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000095    0.000123    0.000368 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7586 S= 0.5043
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44086495     A.U. after   44 cycles
            NFock= 44  Conv=0.78D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7588 S= 0.5044
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7588,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34261 LenP2D=  125370.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000019766   -0.000033111   -0.000052732
      3        6           0.000089619    0.000067377    0.000136258
      4        6          -0.000050866    0.000033134   -0.000104479
      5        7          -0.000114063   -0.000065747   -0.000059832
      6        6           0.000133211   -0.000000516   -0.000017971
      7        7           0.000000425   -0.000095229    0.000093120
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000033032   -0.000130724   -0.000046520
     10        6          -0.000060007    0.000328443    0.000082006
     11        6           0.000016915   -0.000150399   -0.000303815
     12        8          -0.000176204    0.000025703    0.000119001
     13        8           0.000117477    0.000047835   -0.000126842
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000008121   -0.000005894   -0.000069622
     16        6          -0.000157035   -0.000108708    0.000171928
     17        6          -0.000056913    0.000120733    0.000048729
     18        7           0.000065582    0.000076994   -0.000032890
     19        6          -0.000081074    0.000096093   -0.000057076
     20        7           0.000331332   -0.000320387   -0.000099072
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000016285   -0.000005458    0.000063646
     23        6          -0.000160013    0.000146251   -0.000190051
     24        6           0.000078151    0.000140424    0.000030997
     25        7          -0.000037508   -0.000009891    0.000097147
     26        6          -0.000052421    0.000067706    0.000175120
     27        7           0.000061626   -0.000245457   -0.000027806
     28        1           0.000007051   -0.000011164   -0.000009424
     29        1           0.000005749    0.000000449   -0.000004696
     30        1           0.000009729   -0.000017435   -0.000014724
     31        1           0.000010343   -0.000016282    0.000011541
     32        1          -0.000015789    0.000023025    0.000017065
     33        1           0.000025220   -0.000048365    0.000015284
     34        1           0.000000151    0.000014828   -0.000024317
     35        1           0.000024541    0.000002569   -0.000005468
     36        1           0.000019645    0.000009755   -0.000011100
     37        1          -0.000005948   -0.000000008    0.000005888
     38        1           0.000019815    0.000028180    0.000028616
     39        1           0.000009024    0.000024539   -0.000012048
     40        1          -0.000010186    0.000019107    0.000013612
     41        1           0.000018572   -0.000038416    0.000023287
     42        1           0.000046359   -0.000090204    0.000022858
     43        1          -0.000009567   -0.000007187    0.000017852
     44        1           0.000009610   -0.000002485   -0.000007335
     45        1          -0.000006362   -0.000016061    0.000002809
     46        1           0.000007239   -0.000012222   -0.000004618
     47        1           0.000020083   -0.000002489    0.000020941
     48        1          -0.000000413   -0.000026025    0.000007236
     49        1          -0.000000454   -0.000012349   -0.000005018
     50        1          -0.000003173    0.000007266   -0.000012323
     51        1          -0.000022529    0.000003097   -0.000001685
     52        1          -0.000016422    0.000016620   -0.000006474
     53        1          -0.000013023    0.000010028   -0.000001137
     54        1          -0.000009627   -0.000014457    0.000002049
     55        1           0.000001301   -0.000012059   -0.000003955
     56        1           0.000020570   -0.000045374    0.000013615
     57        1           0.000020784   -0.000027193   -0.000033974
     58        1           0.000077857   -0.000061252   -0.000063552
     59        8           0.000141936    0.000389623    0.000136573
     60        1           0.000258616   -0.000079967   -0.000093707
     61        1          -0.000439670   -0.000130734    0.000304641
     62        6          -0.000187798   -0.000076251    0.000072407
     63        8           0.000137082    0.000202152   -0.000115740
     64        7          -0.000064274    0.000084296    0.000021568
     65        6           0.000035117   -0.000042951   -0.000039099
     66        6           0.000102970    0.000004494    0.000061737
     67        8           0.000007811   -0.000196558    0.000265487
     68        7          -0.000026377    0.000069685    0.000014809
     69        1           0.000026495   -0.000015103   -0.000022274
     70        1           0.000007922   -0.000006813   -0.000009709
     71        1           0.000010958    0.000003511    0.000000780
     72        1          -0.000045778    0.000049841   -0.000044550
     73        6           0.000012841   -0.000062458   -0.000049162
     74        1           0.000036356    0.000003518    0.000053365
     75        1          -0.000008626    0.000036406   -0.000044397
     76        1           0.000018691   -0.000036296    0.000042846
     77        6           0.000017244   -0.000013492   -0.000011705
     78        1          -0.000012669    0.000006603    0.000002524
     79        1           0.000010659   -0.000004187    0.000018630
     80        1           0.000012782    0.000004165   -0.000003098
     81       27          -0.000277254    0.000177714   -0.000384639
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000439670 RMS     0.000094789

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000360103 RMS     0.000052739
 Search for a local minimum.
 Step number  19 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14   15
                                                     16   17   18   19
 DE= -1.80D-05 DEPred=-1.01D-05 R= 1.78D+00
 TightC=F SS=  1.41D+00  RLast= 5.39D-02 DXNew= 1.0693D+00 1.6185D-01
 Trust test= 1.78D+00 RLast= 5.39D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00153   0.00223   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00233   0.00343   0.00352   0.00424   0.00514
     Eigenvalues ---    0.00528   0.00532   0.00625   0.00725   0.00751
     Eigenvalues ---    0.00873   0.01026   0.01191   0.01273   0.01299
     Eigenvalues ---    0.01370   0.01385   0.01406   0.01455   0.01541
     Eigenvalues ---    0.01647   0.01750   0.01831   0.01839   0.01858
     Eigenvalues ---    0.01910   0.01933   0.01984   0.02115   0.02119
     Eigenvalues ---    0.02153   0.02163   0.02217   0.02257   0.02282
     Eigenvalues ---    0.02346   0.02370   0.02494   0.02863   0.02929
     Eigenvalues ---    0.02952   0.03230   0.03538   0.03823   0.03974
     Eigenvalues ---    0.04047   0.04139   0.04226   0.04587   0.04704
     Eigenvalues ---    0.04850   0.05189   0.05327   0.05352   0.05381
     Eigenvalues ---    0.05391   0.05393   0.05403   0.05436   0.05484
     Eigenvalues ---    0.05509   0.05510   0.05537   0.05581   0.05775
     Eigenvalues ---    0.06261   0.06802   0.06854   0.06896   0.07039
     Eigenvalues ---    0.07464   0.07494   0.07582   0.07663   0.08162
     Eigenvalues ---    0.08328   0.08379   0.09138   0.09194   0.09359
     Eigenvalues ---    0.09508   0.09599   0.09998   0.10153   0.10656
     Eigenvalues ---    0.11481   0.11698   0.12233   0.12646   0.12760
     Eigenvalues ---    0.12951   0.13030   0.13107   0.13972   0.14110
     Eigenvalues ---    0.15195   0.15799   0.15953   0.15974   0.15981
     Eigenvalues ---    0.15982   0.15988   0.15989   0.15996   0.15997
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16005   0.16008   0.16009   0.16013
     Eigenvalues ---    0.16019   0.16026   0.16081   0.16115   0.16203
     Eigenvalues ---    0.16584   0.17111   0.17882   0.20380   0.21323
     Eigenvalues ---    0.21653   0.21774   0.22001   0.22365   0.22438
     Eigenvalues ---    0.22776   0.22833   0.22906   0.23088   0.23497
     Eigenvalues ---    0.23570   0.24308   0.24421   0.24580   0.24854
     Eigenvalues ---    0.25010   0.25367   0.26775   0.27455   0.27765
     Eigenvalues ---    0.27981   0.28084   0.28143   0.28263   0.29510
     Eigenvalues ---    0.30014   0.30627   0.31272   0.31457   0.31583
     Eigenvalues ---    0.31863   0.33595   0.33627   0.33642   0.33683
     Eigenvalues ---    0.33693   0.33755   0.33762   0.33772   0.33809
     Eigenvalues ---    0.33860   0.33976   0.33981   0.33988   0.34024
     Eigenvalues ---    0.34043   0.34059   0.34076   0.34095   0.34100
     Eigenvalues ---    0.34147   0.34165   0.34173   0.34175   0.34212
     Eigenvalues ---    0.34230   0.34237   0.34259   0.34284   0.34317
     Eigenvalues ---    0.34603   0.35121   0.35603   0.36026   0.36299
     Eigenvalues ---    0.36308   0.36328   0.36366   0.36487   0.38995
     Eigenvalues ---    0.39520   0.39800   0.42403   0.42571   0.42714
     Eigenvalues ---    0.45090   0.45162   0.45300   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45700   0.46532   0.48672   0.48824
     Eigenvalues ---    0.49049   0.49095   0.49692   0.54821   0.54986
     Eigenvalues ---    0.55351   0.55728   0.55943   0.71480   0.71600
     Eigenvalues ---    0.749181000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-3.66584279D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.59293   -0.09174   -0.70760    0.03058    0.17583
 Iteration  1 RMS(Cart)=  0.00740568 RMS(Int)=  0.00001313
 Iteration  2 RMS(Cart)=  0.00003864 RMS(Int)=  0.00000667
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000667
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00005   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00004   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00004   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00007   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00000   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00005   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00004   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00003   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00007   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00006   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93123   0.00003  -0.00040   0.00008  -0.00033   2.93090
    R2        2.07176  -0.00001  -0.00003  -0.00001  -0.00003   2.07173
    R3        2.07058   0.00000   0.00010  -0.00002   0.00007   2.07065
    R4        2.07657  -0.00001   0.00008  -0.00002   0.00006   2.07663
    R5        2.84303   0.00004   0.00001   0.00012   0.00012   2.84315
    R6        2.06996   0.00000  -0.00003   0.00002  -0.00001   2.06995
    R7        2.08001   0.00001   0.00003  -0.00001   0.00002   2.08002
    R8        2.62318   0.00005   0.00005   0.00005   0.00009   2.62327
    R9        2.65210  -0.00004  -0.00018  -0.00006  -0.00024   2.65186
   R10        2.65544  -0.00001  -0.00036  -0.00001  -0.00037   2.65507
   R11        2.03916   0.00002  -0.00004   0.00002  -0.00002   2.03914
   R12        2.60128   0.00006   0.00013   0.00015   0.00028   2.60155
   R13        1.91137  -0.00001   0.00001  -0.00002  -0.00001   1.91136
   R14        2.53079  -0.00001   0.00009  -0.00006   0.00003   2.53082
   R15        2.03568   0.00002  -0.00002   0.00005   0.00003   2.03570
   R16        4.16144  -0.00006  -0.00331   0.00162  -0.00170   4.15974
   R17        2.91767   0.00001  -0.00030   0.00009  -0.00019   2.91747
   R18        2.07294   0.00002  -0.00005   0.00006   0.00001   2.07295
   R19        2.07735   0.00001   0.00000   0.00000  -0.00001   2.07734
   R20        2.07540   0.00002   0.00006   0.00001   0.00006   2.07547
   R21        2.92796  -0.00010   0.00070  -0.00025   0.00045   2.92841
   R22        2.07692  -0.00001   0.00000  -0.00003  -0.00002   2.07690
   R23        2.07310  -0.00001   0.00003   0.00000   0.00003   2.07313
   R24        2.87884   0.00002  -0.00039   0.00009  -0.00031   2.87853
   R25        2.07045   0.00004  -0.00013   0.00006  -0.00007   2.07038
   R26        2.07655   0.00002  -0.00012   0.00001  -0.00011   2.07644
   R27        2.40023  -0.00011  -0.00006  -0.00054  -0.00060   2.39963
   R28        2.53938   0.00001   0.00017   0.00048   0.00066   2.54003
   R29        4.23834   0.00017   0.01007   0.01358   0.02365   4.26199
   R30        2.37958  -0.00017  -0.00294  -0.00658  -0.00953   2.37006
   R31        2.91878  -0.00005   0.00006  -0.00010  -0.00004   2.91874
   R32        2.07135   0.00001  -0.00004   0.00001  -0.00003   2.07132
   R33        2.07050   0.00000  -0.00001   0.00000  -0.00001   2.07049
   R34        2.07379   0.00000   0.00000   0.00000   0.00000   2.07379
   R35        2.84795  -0.00002  -0.00002  -0.00006  -0.00008   2.84787
   R36        2.07937   0.00001   0.00002  -0.00001   0.00001   2.07938
   R37        2.08023   0.00001   0.00001   0.00001   0.00003   2.08026
   R38        2.62033  -0.00006   0.00021  -0.00015   0.00007   2.62039
   R39        2.65588   0.00002  -0.00050   0.00012  -0.00038   2.65550
   R40        2.65324   0.00010   0.00018   0.00012   0.00029   2.65354
   R41        2.03354   0.00000  -0.00001  -0.00001  -0.00002   2.03352
   R42        2.59526  -0.00004   0.00019  -0.00013   0.00006   2.59533
   R43        1.91266   0.00000   0.00001   0.00000   0.00001   1.91267
   R44        2.53248   0.00001  -0.00012   0.00006  -0.00006   2.53243
   R45        2.03590   0.00000  -0.00011   0.00004  -0.00007   2.03583
   R46        3.77528  -0.00011   0.00191  -0.00297  -0.00106   3.77422
   R47        2.91857  -0.00003  -0.00002  -0.00002  -0.00004   2.91853
   R48        2.07268   0.00001  -0.00001   0.00002   0.00001   2.07270
   R49        2.07215   0.00001  -0.00002   0.00002   0.00000   2.07215
   R50        2.07082   0.00000  -0.00001   0.00000  -0.00001   2.07080
   R51        2.84469  -0.00001  -0.00011   0.00009  -0.00002   2.84466
   R52        2.07816   0.00000   0.00004  -0.00002   0.00002   2.07818
   R53        2.07851   0.00001   0.00004   0.00000   0.00004   2.07854
   R54        2.62168  -0.00012   0.00024  -0.00013   0.00011   2.62179
   R55        2.65002   0.00008  -0.00033   0.00012  -0.00022   2.64980
   R56        2.64580   0.00011  -0.00011   0.00021   0.00010   2.64590
   R57        2.03327  -0.00005   0.00001  -0.00011  -0.00010   2.03316
   R58        2.59782  -0.00003   0.00025  -0.00006   0.00019   2.59801
   R59        1.91255  -0.00001   0.00002   0.00000   0.00001   1.91256
   R60        2.52902   0.00005  -0.00011   0.00006  -0.00005   2.52897
   R61        2.03426   0.00001  -0.00002   0.00001  -0.00001   2.03425
   R62        3.70761   0.00003  -0.00115   0.00100  -0.00015   3.70746
   R63        1.85505   0.00002   0.00001  -0.00034  -0.00034   1.85471
   R64        2.20572   0.00036   0.00189   0.00473   0.00661   2.21234
   R65        3.62432  -0.00008  -0.00045  -0.00059  -0.00104   3.62328
   R66        2.38914   0.00000   0.00011  -0.00011   0.00000   2.38914
   R67        2.59286  -0.00003   0.00006   0.00017   0.00023   2.59308
   R68        2.86970   0.00003  -0.00014   0.00016   0.00002   2.86971
   R69        4.76700  -0.00004   0.00522   0.01264   0.01786   4.78487
   R70        2.76970  -0.00009  -0.00013  -0.00013  -0.00026   2.76944
   R71        1.91383   0.00000   0.00001   0.00000   0.00002   1.91384
   R72        2.89766   0.00005  -0.00001   0.00000  -0.00003   2.89763
   R73        2.07332  -0.00001  -0.00002  -0.00003  -0.00005   2.07327
   R74        2.07003   0.00001   0.00005   0.00003   0.00007   2.07011
   R75        2.41987  -0.00006   0.00002   0.00001   0.00002   2.41989
   R76        2.54681  -0.00004  -0.00015  -0.00003  -0.00018   2.54664
   R77        3.96963   0.00023   0.00103  -0.00355  -0.00252   3.96711
   R78        1.91756  -0.00001   0.00003   0.00000   0.00003   1.91759
   R79        2.78822  -0.00004   0.00017  -0.00010   0.00007   2.78829
   R80        2.06839   0.00002   0.00005   0.00002   0.00007   2.06846
   R81        2.06263   0.00000  -0.00001  -0.00001  -0.00002   2.06261
   R82        2.07139  -0.00004  -0.00015   0.00002  -0.00012   2.07126
   R83        2.07220   0.00000   0.00002  -0.00003  -0.00002   2.07218
   R84        2.06860   0.00001  -0.00001   0.00004   0.00004   2.06864
   R85        2.06940   0.00000   0.00000   0.00001   0.00001   2.06941
    A1        1.92454  -0.00001   0.00001   0.00000   0.00001   1.92455
    A2        1.93499   0.00000   0.00011  -0.00005   0.00006   1.93504
    A3        1.95285  -0.00002   0.00042  -0.00012   0.00031   1.95315
    A4        1.88860   0.00001  -0.00014   0.00005  -0.00009   1.88850
    A5        1.87346   0.00002  -0.00041   0.00013  -0.00028   1.87317
    A6        1.88706   0.00001  -0.00002   0.00000  -0.00002   1.88704
    A7        1.98806   0.00003   0.00033   0.00016   0.00048   1.98854
    A8        1.90810   0.00000  -0.00024   0.00004  -0.00020   1.90790
    A9        1.90542  -0.00003   0.00049  -0.00027   0.00022   1.90564
   A10        1.88182  -0.00002  -0.00057   0.00006  -0.00051   1.88131
   A11        1.91949   0.00001  -0.00003   0.00006   0.00003   1.91952
   A12        1.85623   0.00000   0.00000  -0.00006  -0.00007   1.85617
   A13        2.30913  -0.00006  -0.00108  -0.00005  -0.00114   2.30799
   A14        2.14354   0.00008   0.00090   0.00023   0.00114   2.14468
   A15        1.83051  -0.00002   0.00017  -0.00018  -0.00001   1.83051
   A16        1.91990  -0.00001  -0.00008   0.00010   0.00002   1.91992
   A17        2.24447   0.00002  -0.00031   0.00013  -0.00018   2.24428
   A18        2.11852  -0.00001   0.00037  -0.00022   0.00015   2.11867
   A19        1.89321   0.00005  -0.00015   0.00020   0.00005   1.89327
   A20        2.19210  -0.00001  -0.00002  -0.00006  -0.00009   2.19201
   A21        2.19775  -0.00004   0.00016  -0.00014   0.00003   2.19778
   A22        1.92598  -0.00006  -0.00004  -0.00018  -0.00022   1.92576
   A23        2.15803   0.00004   0.00012   0.00012   0.00024   2.15827
   A24        2.19918   0.00002  -0.00008   0.00006  -0.00002   2.19916
   A25        1.85517   0.00005   0.00010   0.00006   0.00016   1.85533
   A26        2.23976  -0.00001   0.00202  -0.00009   0.00190   2.24166
   A27        2.18711  -0.00003  -0.00193   0.00005  -0.00187   2.18523
   A28        1.93820  -0.00001   0.00069  -0.00012   0.00056   1.93876
   A29        1.93527  -0.00001  -0.00005  -0.00005  -0.00010   1.93517
   A30        1.93206   0.00006  -0.00026   0.00025  -0.00002   1.93205
   A31        1.88905   0.00001  -0.00021  -0.00003  -0.00024   1.88881
   A32        1.88495  -0.00002  -0.00006  -0.00006  -0.00012   1.88483
   A33        1.88237  -0.00002  -0.00012   0.00000  -0.00011   1.88225
   A34        1.96979  -0.00017   0.00068  -0.00044   0.00024   1.97003
   A35        1.91455   0.00004  -0.00020   0.00015  -0.00005   1.91450
   A36        1.91170   0.00004   0.00045  -0.00005   0.00039   1.91209
   A37        1.89908   0.00006  -0.00042   0.00025  -0.00018   1.89890
   A38        1.89194   0.00006  -0.00050   0.00017  -0.00032   1.89162
   A39        1.87423  -0.00003  -0.00004  -0.00006  -0.00010   1.87412
   A40        1.93551   0.00005  -0.00032  -0.00002  -0.00035   1.93515
   A41        1.93974  -0.00001  -0.00022  -0.00005  -0.00027   1.93947
   A42        1.90486   0.00007  -0.00091   0.00048  -0.00042   1.90443
   A43        1.90419  -0.00003   0.00043  -0.00020   0.00023   1.90442
   A44        1.89061  -0.00006   0.00031  -0.00002   0.00029   1.89091
   A45        1.88766  -0.00002   0.00075  -0.00019   0.00056   1.88822
   A46        2.11866   0.00010   0.00019   0.00061   0.00080   2.11946
   A47        2.03222  -0.00013  -0.00011  -0.00066  -0.00078   2.03144
   A48        2.13161   0.00003  -0.00009   0.00003  -0.00005   2.13156
   A49        1.79898  -0.00001  -0.00111  -0.00143  -0.00254   1.79644
   A50        1.86588   0.00009   0.00105   0.00155   0.00260   1.86848
   A51        1.93811   0.00002  -0.00011   0.00009  -0.00002   1.93809
   A52        1.92137  -0.00002  -0.00012  -0.00005  -0.00017   1.92119
   A53        1.94231   0.00001   0.00003   0.00000   0.00003   1.94234
   A54        1.88941   0.00000   0.00009   0.00007   0.00016   1.88957
   A55        1.89061  -0.00002   0.00013  -0.00013  -0.00001   1.89061
   A56        1.88019   0.00001  -0.00001   0.00003   0.00002   1.88021
   A57        1.98030   0.00005   0.00016  -0.00004   0.00012   1.98042
   A58        1.89989   0.00000  -0.00011   0.00010  -0.00002   1.89988
   A59        1.90676  -0.00001  -0.00006   0.00004  -0.00003   1.90674
   A60        1.90159  -0.00002   0.00005  -0.00007  -0.00002   1.90158
   A61        1.91457  -0.00003   0.00004  -0.00011  -0.00007   1.91450
   A62        1.85659   0.00001  -0.00009   0.00010   0.00001   1.85659
   A63        2.31976   0.00017  -0.00043   0.00038  -0.00005   2.31971
   A64        2.13597  -0.00021   0.00045  -0.00050  -0.00005   2.13592
   A65        1.82728   0.00004  -0.00002   0.00012   0.00010   1.82738
   A66        1.91372  -0.00003  -0.00002  -0.00012  -0.00015   1.91358
   A67        2.25170   0.00004  -0.00002   0.00019   0.00018   2.25188
   A68        2.11713  -0.00001   0.00005  -0.00009  -0.00004   2.11709
   A69        1.90436   0.00000   0.00015  -0.00005   0.00010   1.90446
   A70        2.18845   0.00001   0.00018   0.00004   0.00021   2.18866
   A71        2.18965  -0.00001  -0.00029  -0.00002  -0.00031   2.18934
   A72        1.91056   0.00001  -0.00003  -0.00001  -0.00004   1.91052
   A73        2.19315  -0.00002  -0.00026   0.00009  -0.00017   2.19298
   A74        2.17819   0.00001   0.00034  -0.00011   0.00024   2.17843
   A75        1.86881  -0.00001  -0.00008   0.00006  -0.00002   1.86879
   A76        2.20272  -0.00023  -0.00220  -0.00062  -0.00282   2.19989
   A77        2.18758   0.00024   0.00199   0.00060   0.00259   2.19017
   A78        1.94240   0.00000   0.00005   0.00002   0.00007   1.94247
   A79        1.93995   0.00002   0.00001   0.00001   0.00002   1.93998
   A80        1.92561   0.00002  -0.00021   0.00015  -0.00006   1.92555
   A81        1.88969  -0.00002   0.00004  -0.00013  -0.00008   1.88961
   A82        1.87652  -0.00001   0.00006  -0.00002   0.00004   1.87656
   A83        1.88752  -0.00002   0.00006  -0.00004   0.00001   1.88753
   A84        1.96269   0.00000   0.00012   0.00014   0.00025   1.96294
   A85        1.90679   0.00002  -0.00013   0.00012  -0.00001   1.90678
   A86        1.90600   0.00000  -0.00002  -0.00008  -0.00010   1.90590
   A87        1.91047  -0.00001   0.00012  -0.00008   0.00003   1.91051
   A88        1.91917  -0.00001  -0.00006  -0.00010  -0.00016   1.91901
   A89        1.85560   0.00000  -0.00003  -0.00001  -0.00004   1.85556
   A90        2.30466   0.00011  -0.00032   0.00042   0.00009   2.30475
   A91        2.15002  -0.00013   0.00028  -0.00039  -0.00011   2.14991
   A92        1.82851   0.00002   0.00004  -0.00002   0.00002   1.82853
   A93        1.91419  -0.00002  -0.00011   0.00011  -0.00001   1.91418
   A94        2.25020   0.00002   0.00012  -0.00009   0.00003   2.25023
   A95        2.11876   0.00000   0.00001  -0.00002  -0.00001   2.11875
   A96        1.90130   0.00002   0.00005  -0.00003   0.00003   1.90133
   A97        2.19101   0.00000   0.00010   0.00001   0.00011   2.19112
   A98        2.19060  -0.00002  -0.00016   0.00003  -0.00013   2.19047
   A99        1.91219  -0.00004  -0.00012   0.00012   0.00000   1.91219
   A100       2.19045   0.00000  -0.00018  -0.00008  -0.00025   2.19020
   A101       2.18014   0.00003   0.00026  -0.00001   0.00026   2.18040
   A102       1.86856   0.00001   0.00014  -0.00018  -0.00004   1.86852
   A103       2.25476  -0.00012  -0.00078   0.00000  -0.00078   2.25398
   A104       2.15722   0.00011   0.00041   0.00008   0.00049   2.15771
   A105       1.78689  -0.00003   0.00029   0.00098   0.00129   1.78818
   A106       2.07332  -0.00008  -0.00326  -0.00059  -0.00384   2.06948
   A107       2.18425   0.00016   0.00473   0.00070   0.00542   2.18967
   A108       2.03096   0.00005  -0.00224  -0.00334  -0.00561   2.02535
   A109       2.12324   0.00012   0.00023   0.00028   0.00053   2.12378
   A110       2.12467  -0.00006  -0.00017   0.00001  -0.00017   2.12449
   A111       2.03516  -0.00006  -0.00006  -0.00027  -0.00035   2.03481
   A112       2.21575  -0.00017  -0.00477  -0.00454  -0.00929   2.20646
   A113       2.13615   0.00008   0.00046   0.00032   0.00080   2.13695
   A114       2.07547  -0.00005  -0.00014  -0.00024  -0.00039   2.07508
   A115       2.07021  -0.00003  -0.00029  -0.00004  -0.00033   2.06988
   A116       1.97974  -0.00011  -0.00007  -0.00043  -0.00050   1.97924
   A117       1.90515  -0.00001  -0.00008   0.00004  -0.00004   1.90512
   A118       1.90402   0.00003   0.00008   0.00018   0.00025   1.90427
   A119       1.82606   0.00007  -0.00021   0.00024   0.00002   1.82608
   A120       1.94233   0.00003   0.00029   0.00000   0.00029   1.94262
   A121       1.90394  -0.00001  -0.00003  -0.00001  -0.00004   1.90390
   A122       2.11009   0.00002  -0.00045  -0.00014  -0.00059   2.10950
   A123       2.04045   0.00004   0.00002   0.00033   0.00036   2.04081
   A124       2.13191  -0.00006   0.00040  -0.00012   0.00028   2.13219
   A125       2.13450  -0.00003  -0.00111  -0.00023  -0.00136   2.13314
   A126       2.06151   0.00000  -0.00003   0.00011   0.00008   2.06159
   A127       2.16128  -0.00001   0.00045  -0.00003   0.00042   2.16169
   A128       2.04244   0.00001  -0.00015   0.00019   0.00004   2.04248
   A129       1.91428   0.00003   0.00007   0.00011   0.00018   1.91446
   A130       1.89842  -0.00005  -0.00021  -0.00017  -0.00038   1.89804
   A131       1.90312   0.00005   0.00012   0.00023   0.00035   1.90347
   A132       1.91442   0.00000  -0.00018   0.00005  -0.00013   1.91430
   A133       1.92892  -0.00001   0.00004  -0.00003   0.00002   1.92894
   A134       1.90433  -0.00001   0.00014  -0.00019  -0.00005   1.90428
   A135       1.90448  -0.00002   0.00013  -0.00015  -0.00002   1.90446
   A136       1.90588   0.00000  -0.00017   0.00002  -0.00015   1.90573
   A137       1.97660   0.00002   0.00009   0.00014   0.00024   1.97684
   A138       1.87564   0.00001  -0.00006  -0.00001  -0.00007   1.87558
   A139       1.89331   0.00000  -0.00003   0.00008   0.00004   1.89335
   A140       1.90528  -0.00002   0.00004  -0.00009  -0.00005   1.90523
   A141       1.69284   0.00007   0.00233   0.00075   0.00308   1.69592
   A142       1.55032  -0.00005   0.00205  -0.00016   0.00189   1.55221
   A143       1.67263  -0.00006  -0.00197   0.00021  -0.00177   1.67085
   A144       1.60446  -0.00004  -0.00066  -0.00022  -0.00090   1.60357
   A145       1.67280   0.00001  -0.00023   0.00021  -0.00003   1.67277
   A146       1.54751  -0.00005   0.00036   0.00024   0.00060   1.54811
   A147       1.50599  -0.00010  -0.00307  -0.00139  -0.00447   1.50152
   A148       1.44939   0.00003  -0.00061  -0.00047  -0.00108   1.44831
   A149       1.57757  -0.00012   0.00003  -0.00032  -0.00028   1.57728
   A150       1.60662   0.00009   0.00056   0.00045   0.00104   1.60766
   A151       1.47260   0.00017  -0.00037  -0.00019  -0.00054   1.47206
   A152       1.49619   0.00006   0.00126   0.00093   0.00221   1.49840
   A153       3.17420   0.00014   0.00003   0.00129   0.00130   3.17550
   A154       3.19884  -0.00003  -0.00075  -0.00064  -0.00139   3.19745
   A155       3.29731   0.00003   0.00167   0.00052   0.00218   3.29949
   A156       3.22294  -0.00011   0.00008   0.00005   0.00012   3.22306
   A157       3.33831   0.00007  -0.00224  -0.00272  -0.00494   3.33337
   A158       3.00442  -0.00002   0.00135  -0.00071   0.00063   3.00505
   A159       3.03524   0.00011  -0.00010   0.00014   0.00002   3.03526
   A160       3.23081  -0.00004   0.00035   0.00052   0.00088   3.23170
    D1        3.11117   0.00000  -0.00081   0.00010  -0.00071   3.11046
    D2        1.00494  -0.00001  -0.00013  -0.00011  -0.00023   1.00470
    D3       -1.01907   0.00001  -0.00026   0.00009  -0.00017  -1.01924
    D4        1.01995  -0.00001  -0.00071   0.00007  -0.00064   1.01931
    D5       -1.08628  -0.00001  -0.00003  -0.00014  -0.00016  -1.08645
    D6       -3.11030   0.00000  -0.00016   0.00006  -0.00010  -3.11039
    D7       -1.08821   0.00000  -0.00104   0.00018  -0.00087  -1.08908
    D8        3.08874   0.00000  -0.00036  -0.00003  -0.00039   3.08835
    D9        1.06473   0.00001  -0.00049   0.00017  -0.00032   1.06441
   D10       -2.14387   0.00001  -0.00791   0.00160  -0.00631  -2.15018
   D11        1.00051   0.00000  -0.00649   0.00145  -0.00504   0.99546
   D12       -0.02300   0.00003  -0.00841   0.00179  -0.00662  -0.02961
   D13        3.12138   0.00001  -0.00700   0.00164  -0.00536   3.11603
   D14        1.99403   0.00002  -0.00875   0.00179  -0.00696   1.98707
   D15       -1.14477   0.00001  -0.00734   0.00164  -0.00570  -1.15047
   D16       -3.13879   0.00000   0.00147   0.00025   0.00171  -3.13708
   D17        0.02895  -0.00002   0.00276  -0.00026   0.00250   0.03145
   D18        0.00038   0.00001   0.00024   0.00038   0.00062   0.00100
   D19       -3.11507   0.00000   0.00153  -0.00013   0.00141  -3.11366
   D20        3.14027  -0.00002  -0.00103  -0.00025  -0.00128   3.13899
   D21       -0.01717   0.00000  -0.00161  -0.00010  -0.00171  -0.01888
   D22        0.00081  -0.00003   0.00005  -0.00037  -0.00032   0.00050
   D23        3.12656  -0.00002  -0.00053  -0.00021  -0.00074   3.12581
   D24       -0.00145   0.00001  -0.00045  -0.00025  -0.00070  -0.00215
   D25        3.09016   0.00003   0.00341   0.00013   0.00355   3.09372
   D26        3.11621   0.00003  -0.00164   0.00022  -0.00142   3.11479
   D27       -0.07537   0.00004   0.00222   0.00060   0.00283  -0.07254
   D28       -0.00179   0.00004  -0.00035   0.00023  -0.00011  -0.00190
   D29        3.14092   0.00000   0.00024   0.00013   0.00037   3.14129
   D30       -3.12747   0.00003   0.00024   0.00007   0.00032  -3.12715
   D31        0.01524  -0.00001   0.00083  -0.00003   0.00080   0.01605
   D32        0.00197  -0.00003   0.00048   0.00001   0.00049   0.00245
   D33       -3.09158  -0.00005  -0.00339  -0.00035  -0.00372  -3.09530
   D34       -3.14078   0.00000  -0.00012   0.00012  -0.00001  -3.14079
   D35        0.04886  -0.00001  -0.00399  -0.00024  -0.00422   0.04464
   D36        2.00930   0.00002  -0.00177   0.00027  -0.00151   2.00778
   D37       -2.60282   0.00002  -0.00179   0.00045  -0.00133  -2.60415
   D38        0.44955   0.00007  -0.00214  -0.00007  -0.00221   0.44734
   D39       -1.02594  -0.00009  -0.00167   0.00013  -0.00154  -1.02748
   D40       -1.19110   0.00004   0.00286   0.00071   0.00356  -1.18753
   D41        0.47997   0.00004   0.00284   0.00089   0.00374   0.48371
   D42       -2.75085   0.00009   0.00249   0.00037   0.00286  -2.74798
   D43        2.05685  -0.00007   0.00296   0.00057   0.00354   2.06039
   D44        1.06550   0.00000  -0.00086   0.00004  -0.00082   1.06468
   D45       -3.09702  -0.00001  -0.00109   0.00017  -0.00092  -3.09794
   D46       -1.04402   0.00000  -0.00100   0.00016  -0.00084  -1.04486
   D47       -1.03548   0.00000  -0.00102   0.00019  -0.00083  -1.03631
   D48        1.08519   0.00000  -0.00125   0.00032  -0.00093   1.08426
   D49        3.13818   0.00001  -0.00115   0.00030  -0.00085   3.13733
   D50       -3.12400   0.00000  -0.00066   0.00005  -0.00061  -3.12461
   D51       -1.00333   0.00000  -0.00089   0.00018  -0.00071  -1.00404
   D52        1.04966   0.00000  -0.00080   0.00016  -0.00063   1.04903
   D53       -1.05845   0.00000  -0.00138   0.00134  -0.00004  -1.05849
   D54        1.06294  -0.00001  -0.00121   0.00103  -0.00017   1.06276
   D55       -3.13987   0.00000  -0.00100   0.00107   0.00008  -3.13979
   D56        3.09535   0.00002  -0.00127   0.00126  -0.00001   3.09534
   D57       -1.06646   0.00001  -0.00110   0.00096  -0.00014  -1.06660
   D58        1.01392   0.00001  -0.00089   0.00100   0.00011   1.01403
   D59        1.06230  -0.00001  -0.00072   0.00110   0.00038   1.06268
   D60       -3.09951  -0.00003  -0.00055   0.00080   0.00025  -3.09926
   D61       -1.01913  -0.00002  -0.00034   0.00084   0.00050  -1.01863
   D62       -0.90986   0.00001  -0.00740   0.00026  -0.00714  -0.91700
   D63        2.19255  -0.00006  -0.00774  -0.00029  -0.00804   2.18451
   D64       -3.05197   0.00001  -0.00720   0.00047  -0.00673  -3.05870
   D65        0.05044  -0.00006  -0.00754  -0.00008  -0.00763   0.04281
   D66        1.18010   0.00009  -0.00851   0.00082  -0.00769   1.17241
   D67       -2.00068   0.00002  -0.00885   0.00028  -0.00858  -2.00926
   D68        2.98846  -0.00002  -0.00035   0.00029  -0.00008   2.98838
   D69       -0.11170   0.00006   0.00001   0.00088   0.00089  -0.11081
   D70       -3.00506   0.00009   0.00068   0.00144   0.00213  -3.00294
   D71        0.09703   0.00002   0.00034   0.00090   0.00124   0.09827
   D72        0.07508  -0.00009  -0.00043  -0.00261  -0.00303   0.07205
   D73       -0.03686  -0.00003  -0.00045  -0.00179  -0.00227  -0.03913
   D74        2.33333  -0.00003   0.00007   0.00057   0.00065   2.33398
   D75       -1.03361   0.00000  -0.00011   0.00018   0.00007  -1.03353
   D76        1.08683   0.00000  -0.00002   0.00014   0.00012   1.08695
   D77        3.10745   0.00001  -0.00022   0.00033   0.00011   3.10756
   D78       -3.12578  -0.00001  -0.00008   0.00008   0.00000  -3.12578
   D79       -1.00534   0.00000   0.00002   0.00003   0.00005  -1.00530
   D80        1.01528   0.00001  -0.00019   0.00022   0.00003   1.01530
   D81        1.07405  -0.00001   0.00000   0.00007   0.00007   1.07412
   D82       -3.08870   0.00000   0.00009   0.00003   0.00012  -3.08858
   D83       -1.06808   0.00000  -0.00012   0.00022   0.00010  -1.06798
   D84       -0.22505   0.00000  -0.00063  -0.00311  -0.00374  -0.22880
   D85        2.89375   0.00002  -0.00082  -0.00287  -0.00370   2.89005
   D86       -2.34454  -0.00002  -0.00064  -0.00315  -0.00379  -2.34833
   D87        0.77427   0.00000  -0.00083  -0.00292  -0.00375   0.77052
   D88        1.91276   0.00000  -0.00058  -0.00317  -0.00375   1.90901
   D89       -1.25162   0.00002  -0.00077  -0.00294  -0.00370  -1.25532
   D90        3.11631   0.00000   0.00025   0.00001   0.00026   3.11657
   D91        0.01307   0.00000  -0.00018   0.00062   0.00043   0.01350
   D92       -0.00539  -0.00002   0.00041  -0.00019   0.00022  -0.00517
   D93       -3.10863  -0.00001  -0.00002   0.00042   0.00039  -3.10824
   D94       -3.11552   0.00000  -0.00011   0.00004  -0.00007  -3.11558
   D95       -0.01296  -0.00002   0.00084  -0.00078   0.00006  -0.01290
   D96        0.00882   0.00002  -0.00026   0.00023  -0.00003   0.00879
   D97        3.11138   0.00000   0.00069  -0.00060   0.00010   3.11147
   D98        0.00000   0.00001  -0.00042   0.00008  -0.00033  -0.00034
   D99       -2.91640  -0.00004   0.00057  -0.00018   0.00039  -2.91601
   D100       3.10671   0.00001  -0.00002  -0.00046  -0.00048   3.10623
   D101       0.19032  -0.00004   0.00096  -0.00072   0.00024   0.19056
   D102      -0.00926  -0.00002   0.00001  -0.00019  -0.00018  -0.00944
   D103       3.07989  -0.00002   0.00124  -0.00083   0.00041   3.08030
   D104      -3.11178   0.00000  -0.00096   0.00064  -0.00032  -3.11210
   D105      -0.02263   0.00000   0.00027  -0.00001   0.00027  -0.02236
   D106       0.00566   0.00000   0.00024   0.00006   0.00031   0.00597
   D107       2.92454  -0.00003  -0.00141   0.00012  -0.00129   2.92325
   D108      -3.08404   0.00001  -0.00095   0.00069  -0.00026  -3.08430
   D109      -0.16516  -0.00002  -0.00261   0.00075  -0.00186  -0.16702
   D110      -0.50624   0.00002  -0.00030   0.00206   0.00176  -0.50448
   D111      -2.06885   0.00006  -0.00259   0.00212  -0.00047  -2.06932
   D112       1.16431  -0.00005  -0.00227   0.00229   0.00001   1.16432
   D113       2.77253   0.00004  -0.00165   0.00277   0.00112   2.77365
   D114       2.90011   0.00001   0.00125   0.00186   0.00311   2.90322
   D115       1.33750   0.00005  -0.00103   0.00192   0.00089   1.33839
   D116      -1.71253  -0.00006  -0.00071   0.00209   0.00137  -1.71116
   D117      -0.10431   0.00003  -0.00009   0.00257   0.00248  -0.10183
   D118      -1.05264   0.00001  -0.00037   0.00040   0.00002  -1.05262
   D119       3.10563   0.00001  -0.00050   0.00032  -0.00018   3.10544
   D120       1.08278   0.00000  -0.00038   0.00031  -0.00008   1.08270
   D121       1.05516   0.00000  -0.00027   0.00025  -0.00002   1.05514
   D122      -1.06976   0.00000  -0.00041   0.00018  -0.00023  -1.06998
   D123      -3.09260  -0.00001  -0.00029   0.00017  -0.00012  -3.09272
   D124      -3.13424   0.00000  -0.00033   0.00031  -0.00003  -3.13426
   D125       1.02403   0.00000  -0.00047   0.00023  -0.00023   1.02380
   D126      -0.99881  -0.00001  -0.00035   0.00022  -0.00013  -0.99894
   D127       0.50475  -0.00001  -0.00311   0.00092  -0.00219   0.50256
   D128      -2.63466  -0.00002  -0.00290  -0.00008  -0.00298  -2.63764
   D129       2.62757   0.00001  -0.00311   0.00111  -0.00201   2.62557
   D130      -0.51184  -0.00001  -0.00291   0.00011  -0.00279  -0.51464
   D131      -1.62322   0.00000  -0.00312   0.00099  -0.00213  -1.62534
   D132       1.52055  -0.00002  -0.00291   0.00000  -0.00291   1.51764
   D133      -3.13213   0.00000  -0.00074  -0.00049  -0.00122  -3.13335
   D134      -0.00031  -0.00001   0.00124  -0.00089   0.00036   0.00005
   D135       0.00758   0.00001  -0.00092   0.00037  -0.00055   0.00703
   D136       3.13940   0.00000   0.00107  -0.00003   0.00104   3.14044
   D137       3.13216   0.00001   0.00062   0.00029   0.00091   3.13306
   D138       0.01463  -0.00002   0.00110  -0.00052   0.00058   0.01521
   D139      -0.00776   0.00000   0.00078  -0.00047   0.00030  -0.00746
   D140      -3.12529  -0.00003   0.00126  -0.00128  -0.00002  -3.12531
   D141      -0.00466  -0.00001   0.00073  -0.00013   0.00059  -0.00407
   D142       3.05982  -0.00004  -0.00241  -0.00157  -0.00399   3.05583
   D143      -3.13735  -0.00001  -0.00108   0.00023  -0.00085  -3.13820
   D144      -0.07287  -0.00004  -0.00422  -0.00121  -0.00543  -0.07830
   D145       0.00521  -0.00001  -0.00036   0.00041   0.00006   0.00527
   D146      -3.10682  -0.00004   0.00074  -0.00101  -0.00027  -3.10709
   D147       3.12274   0.00003  -0.00083   0.00122   0.00039   3.12313
   D148       0.01071  -0.00001   0.00027  -0.00020   0.00006   0.01078
   D149      -0.00038   0.00001  -0.00022  -0.00017  -0.00039  -0.00077
   D150      -3.07022   0.00005   0.00278   0.00117   0.00395  -3.06628
   D151       3.11187   0.00005  -0.00132   0.00124  -0.00008   3.11179
   D152       0.04202   0.00009   0.00167   0.00258   0.00426   0.04628
   D153      -1.53642   0.00001   0.00033   0.00108   0.00142  -1.53501
   D154       0.15497   0.00007   0.00288   0.00182   0.00470   0.15967
   D155       1.64763  -0.00003  -0.00028   0.00033   0.00005   1.64768
   D156      -3.14076   0.00005   0.00098   0.00130   0.00229  -3.13846
   D157       1.51663  -0.00003  -0.00331  -0.00058  -0.00388   1.51275
   D158      -3.07515   0.00003  -0.00076   0.00016  -0.00060  -3.07575
   D159      -1.58250  -0.00007  -0.00391  -0.00133  -0.00525  -1.58775
   D160      -0.08770   0.00001  -0.00266  -0.00036  -0.00300  -0.09070
   D161      -0.00375   0.00000   0.00037   0.00130   0.00168  -0.00207
   D162      -2.49058  -0.00013  -0.00394  -0.00032  -0.00422  -2.49480
   D163       1.66825   0.00007   0.00691   0.00477   0.01167   1.67992
   D164      -0.02286   0.00000   0.00451   0.00400   0.00850  -0.01437
   D165      -1.52796   0.00010   0.00759   0.00539   0.01297  -1.51499
   D166      -3.02020   0.00005   0.00639   0.00451   0.01088  -3.00932
   D167      -0.65874   0.00002   0.00442   0.00282   0.00726  -0.65149
   D168      -2.34986  -0.00005   0.00202   0.00205   0.00408  -2.34578
   D169       2.42822   0.00005   0.00510   0.00344   0.00856   2.43679
   D170       0.93599   0.00000   0.00390   0.00256   0.00647   0.94246
   D171       0.83066  -0.00003   0.00443   0.00047   0.00493   0.83559
   D172      -2.32758  -0.00004   0.00405   0.00139   0.00547  -2.32211
   D173       0.09291  -0.00003  -0.00137  -0.00098  -0.00232   0.09059
   D174      -3.10546  -0.00002  -0.00059  -0.00007  -0.00065  -3.10611
   D175      -3.03285  -0.00002  -0.00100  -0.00186  -0.00284  -3.03569
   D176       0.05197  -0.00002  -0.00023  -0.00095  -0.00116   0.05081
   D177      -1.17417   0.00001   0.00140   0.00055   0.00195  -1.17222
   D178       0.87135   0.00001   0.00131   0.00046   0.00177   0.87312
   D179       2.99833   0.00001   0.00129   0.00046   0.00176   3.00008
   D180       1.95158   0.00001   0.00104   0.00143   0.00247   1.95405
   D181      -2.28610   0.00001   0.00095   0.00135   0.00230  -2.28380
   D182      -0.15911   0.00001   0.00093   0.00135   0.00228  -0.15683
   D183       3.09114   0.00000  -0.00439  -0.00025  -0.00464   3.08650
   D184       1.40939  -0.00002  -0.00460  -0.00068  -0.00528   1.40411
   D185      -1.64693  -0.00005  -0.00417  -0.00009  -0.00427  -1.65121
   D186      -0.17736   0.00011  -0.00453  -0.00027  -0.00480  -0.18216
   D187      -1.52865  -0.00002  -0.00196  -0.00305  -0.00500  -1.53365
   D188       0.49983   0.00000  -0.00231  -0.00299  -0.00530   0.49454
   D189       2.57880   0.00000  -0.00234  -0.00287  -0.00521   2.57359
   D190       1.66955  -0.00003  -0.00274  -0.00394  -0.00667   1.66288
   D191      -2.58514  -0.00001  -0.00309  -0.00389  -0.00697  -2.59211
   D192      -0.50618  -0.00001  -0.00312  -0.00377  -0.00688  -0.51306
   D193       0.87907  -0.00003  -0.00371   0.00173  -0.00197   0.87710
   D194      -2.30295   0.00000  -0.00425   0.00368  -0.00056  -2.30352
   D195      -1.19548   0.00000  -0.00344   0.00176  -0.00167  -1.19716
   D196       1.90568   0.00002  -0.00398   0.00372  -0.00027   1.90541
   D197       3.03397  -0.00004  -0.00344   0.00164  -0.00179   3.03218
   D198      -0.14806  -0.00002  -0.00398   0.00359  -0.00038  -0.14844
   D199       0.86582  -0.00008   0.00307  -0.00008   0.00299   0.86881
   D200      -2.23319  -0.00011   0.00365  -0.00214   0.00151  -2.23168
   D201       0.00356  -0.00004   0.00060  -0.00064  -0.00003   0.00352
   D202      -2.92911  -0.00008  -0.00097  -0.00221  -0.00318  -2.93229
   D203       3.10417  -0.00002   0.00003   0.00134   0.00137   3.10555
   D204       0.17151  -0.00005  -0.00154  -0.00023  -0.00178   0.16973
   D205       2.17724   0.00000  -0.00101   0.00079  -0.00023   2.17701
   D206      -2.55541  -0.00005   0.00105   0.00062   0.00165  -2.55376
   D207       0.50740   0.00005   0.00092   0.00056   0.00148   0.50888
   D208      -1.10687  -0.00001   0.00045   0.00018   0.00062  -1.10625
   D209      -2.49666   0.00008   0.00752   0.00257   0.01009  -2.48657
   D210      -0.40288   0.00006   0.00722   0.00259   0.00981  -0.39307
   D211       1.67209   0.00005   0.00735   0.00239   0.00974   1.68183
   D212       0.85176   0.00004   0.00595   0.00101   0.00697   0.85873
   D213       2.94554   0.00003   0.00565   0.00103   0.00669   2.95223
   D214      -1.26267   0.00001   0.00578   0.00084   0.00661  -1.25606
         Item               Value     Threshold  Converged?
 Maximum Force            0.000359     0.000450     YES
 RMS     Force            0.000053     0.000300     YES
 Maximum Displacement     0.033094     0.001800     NO 
 RMS     Displacement     0.007389     0.001200     NO 
 Predicted change in Energy=-1.076091D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.161547   -2.682395   -3.382784
      2          6           0       -3.408357   -1.336460   -3.546056
      3          6           0       -2.154173   -1.234882   -2.721246
      4          6           0       -1.739859   -0.321416   -1.761585
      5          7           0       -1.100176   -2.155988   -2.820802
      6          6           0       -0.108951   -1.781426   -1.941920
      7          7           0       -0.465142   -0.670233   -1.284669
      8          6           0       -5.245377   -0.727566   -0.113645
      9          6           0       -5.829064    0.317348    0.861530
     10          6           0       -5.120276    1.692107    0.766343
     11          6           0       -3.640637    1.564559    1.105026
     12          8           0       -3.252597    1.010927    2.179913
     13          8           0       -2.775319    2.025054    0.185328
     14          6           0       -2.273456   -3.813674    3.258006
     15          6           0       -0.853588   -3.580812    3.819538
     16          6           0       -0.067749   -2.547082    3.054691
     17          6           0       -0.260993   -1.932250    1.826911
     18          7           0        1.111416   -1.973002    3.559348
     19          6           0        1.581434   -1.047171    2.660396
     20          7           0        0.768485   -1.005679    1.595845
     21          6           0        4.609806   -4.073034   -1.319234
     22          6           0        5.098915   -2.676357   -1.761154
     23          6           0        4.076617   -1.601353   -1.505625
     24          6           0        3.074715   -1.479115   -0.553725
     25          7           0        3.976832   -0.437328   -2.281056
     26          6           0        2.943366    0.331596   -1.800646
     27          7           0        2.380384   -0.279447   -0.751525
     28          1           0       -5.078824   -2.679557   -3.983195
     29          1           0       -4.438181   -2.850418   -2.335935
     30          1           0       -3.554352   -3.535188   -3.716932
     31          1           0       -4.069257   -0.513571   -3.252962
     32          1           0       -3.172552   -1.180645   -4.609851
     33          1           0       -2.271002    0.533489   -1.372471
     34          1           0       -1.081572   -2.966150   -3.426043
     35          1           0        0.815174   -2.321164   -1.818885
     36          1           0       -4.185871   -0.916704    0.098471
     37          1           0       -5.331516   -0.383451   -1.154118
     38          1           0       -5.783824   -1.681045   -0.028824
     39          1           0       -6.900128    0.456237    0.657963
     40          1           0       -5.736077   -0.049251    1.891326
     41          1           0       -5.223095    2.120730   -0.236674
     42          1           0       -5.580832    2.384875    1.484210
     43          1           0       -2.858880   -2.887106    3.271435
     44          1           0       -2.799228   -4.560842    3.862793
     45          1           0       -2.237812   -4.184325    2.225706
     46          1           0       -0.934273   -3.263261    4.869988
     47          1           0       -0.304532   -4.534922    3.825044
     48          1           0       -1.064738   -2.061958    1.123242
     49          1           0        1.527298   -2.182072    4.458105
     50          1           0        2.439759   -0.412135    2.803956
     51          1           0        4.389171   -4.096371   -0.245085
     52          1           0        3.703327   -4.365096   -1.862727
     53          1           0        5.381914   -4.825903   -1.513823
     54          1           0        5.345094   -2.700677   -2.832696
     55          1           0        6.034512   -2.437365   -1.234502
     56          1           0        2.806810   -2.157973    0.236811
     57          1           0        4.556775   -0.210359   -3.078843
     58          1           0        2.614452    1.267731   -2.218106
     59          8           0       -0.662929    1.268344    1.074926
     60          1           0       -1.020711    0.860124    1.892625
     61          1           0       -1.626651    1.688744    0.560063
     62          6           0        3.118502    2.647375    1.326386
     63          8           0        2.509178    1.576927    1.611458
     64          7           0        2.453280    3.752752    0.858888
     65          6           0        0.991940    3.808795    0.763462
     66          6           0        0.447241    3.270021   -0.564775
     67          8           0        0.817860    2.128888   -1.012293
     68          7           0       -0.464716    4.029359   -1.203388
     69          1           0        0.555872    3.153648    1.527866
     70          1           0        0.660148    4.837460    0.941726
     71          1           0        2.987019    4.577934    0.614178
     72          1           0       -0.737118    4.909199   -0.777490
     73          6           0       -1.273444    3.557783   -2.343858
     74          1           0       -1.397317    4.368749   -3.068492
     75          1           0       -0.758976    2.718672   -2.815623
     76          1           0       -2.248710    3.219411   -1.975458
     77          6           0        4.620697    2.782493    1.503189
     78          1           0        4.860823    2.749680    2.572624
     79          1           0        5.116975    1.929880    1.028772
     80          1           0        5.023617    3.711048    1.085274
     81         27           0        0.789282    0.397898    0.175113
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1011027      0.0744964      0.0676402
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5180.9742122204 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34258 LenP2D=  125366.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.40D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001049    0.000082    0.000237 Ang=   0.12 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7588 S= 0.5044
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44088243     A.U. after   28 cycles
            NFock= 28  Conv=0.27D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7591 S= 0.5046
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7591,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34258 LenP2D=  125366.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000028187   -0.000029862   -0.000054433
      3        6           0.000027282   -0.000049659    0.000052342
      4        6          -0.000067803   -0.000031302   -0.000087206
      5        7          -0.000049646   -0.000020856   -0.000022471
      6        6           0.000027873   -0.000046239    0.000113336
      7        7           0.000174845    0.000169143   -0.000032971
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004228   -0.000203794   -0.000096932
     10        6          -0.000130282    0.000361680    0.000077309
     11        6           0.000059113   -0.000052758   -0.000312868
     12        8          -0.000167156   -0.000024902    0.000161405
     13        8           0.000122188    0.000057835   -0.000064469
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000020784    0.000019798   -0.000088526
     16        6          -0.000286367   -0.000093725    0.000251485
     17        6           0.000046992    0.000159947   -0.000051666
     18        7           0.000185345   -0.000007578   -0.000027730
     19        6          -0.000000088    0.000129810   -0.000057420
     20        7           0.000011869   -0.000220571   -0.000023582
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000036176    0.000000259    0.000064163
     23        6          -0.000194941    0.000215448   -0.000249397
     24        6           0.000213214    0.000058850    0.000009218
     25        7          -0.000085142   -0.000132348    0.000088299
     26        6           0.000055235    0.000052879    0.000197787
     27        7          -0.000057792   -0.000051487    0.000099876
     28        1           0.000000054   -0.000018318   -0.000007258
     29        1           0.000008847   -0.000003782    0.000008016
     30        1           0.000018364   -0.000033617   -0.000020919
     31        1           0.000014687   -0.000026139    0.000031586
     32        1          -0.000009864    0.000048024    0.000015785
     33        1           0.000041881   -0.000055705    0.000021359
     34        1           0.000018074    0.000008431   -0.000007977
     35        1           0.000000670    0.000016392   -0.000001034
     36        1           0.000008854   -0.000003346   -0.000039056
     37        1          -0.000007826   -0.000006898   -0.000002239
     38        1           0.000021558    0.000009019    0.000020089
     39        1           0.000008277    0.000024858   -0.000011979
     40        1          -0.000009762    0.000048079    0.000021233
     41        1           0.000018743   -0.000049142    0.000023139
     42        1           0.000050027   -0.000110298    0.000025782
     43        1          -0.000016871   -0.000007663    0.000015279
     44        1          -0.000008402   -0.000002806    0.000000414
     45        1          -0.000006533   -0.000013801    0.000002823
     46        1           0.000008937   -0.000009019    0.000002406
     47        1           0.000012759   -0.000006736    0.000012527
     48        1          -0.000003708   -0.000019606    0.000004211
     49        1          -0.000019726   -0.000003481   -0.000004088
     50        1          -0.000001174   -0.000028903    0.000000893
     51        1          -0.000014916   -0.000000231   -0.000003575
     52        1          -0.000013266    0.000016432    0.000000512
     53        1          -0.000014520    0.000012338   -0.000002684
     54        1          -0.000015304   -0.000014245    0.000000420
     55        1          -0.000003965   -0.000011487   -0.000000594
     56        1          -0.000007110   -0.000006334    0.000013548
     57        1           0.000023628   -0.000019733   -0.000038158
     58        1           0.000042238   -0.000051980   -0.000057497
     59        8           0.000200420    0.000552540   -0.000187352
     60        1           0.000212634   -0.000104442   -0.000089370
     61        1          -0.000474401   -0.000289550    0.000372168
     62        6          -0.000149195   -0.000053491    0.000066455
     63        8           0.000033128    0.000047157    0.000031458
     64        7          -0.000034225    0.000061908    0.000021693
     65        6          -0.000027421   -0.000008277   -0.000104911
     66        6           0.000222589    0.000022868    0.000055533
     67        8           0.000002676   -0.000261100    0.000313406
     68        7          -0.000055688    0.000027360    0.000076592
     69        1           0.000036432   -0.000039519   -0.000021911
     70        1          -0.000003637    0.000001100    0.000000396
     71        1           0.000020169    0.000007728   -0.000000384
     72        1          -0.000048732    0.000064722   -0.000052553
     73        6           0.000069557   -0.000069875   -0.000088236
     74        1           0.000019472    0.000003893    0.000045227
     75        1          -0.000013800    0.000037728   -0.000040117
     76        1           0.000001849   -0.000012135    0.000023530
     77        6           0.000040114   -0.000026327   -0.000052215
     78        1          -0.000007077    0.000012955    0.000003541
     79        1           0.000003043   -0.000003912    0.000017483
     80        1           0.000001952    0.000003612    0.000000258
     81       27          -0.000205292    0.000001454   -0.000404261
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000552540 RMS     0.000102550

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000486502 RMS     0.000051434
 Search for a local minimum.
 Step number  20 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17   18   19   20
 DE= -1.75D-05 DEPred=-1.08D-05 R= 1.62D+00
 TightC=F SS=  1.41D+00  RLast= 6.28D-02 DXNew= 1.0693D+00 1.8848D-01
 Trust test= 1.62D+00 RLast= 6.28D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00151   0.00218   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00231   0.00320   0.00348   0.00426   0.00494
     Eigenvalues ---    0.00524   0.00534   0.00594   0.00724   0.00769
     Eigenvalues ---    0.00857   0.01018   0.01218   0.01273   0.01299
     Eigenvalues ---    0.01371   0.01391   0.01420   0.01456   0.01550
     Eigenvalues ---    0.01648   0.01746   0.01831   0.01836   0.01859
     Eigenvalues ---    0.01904   0.01933   0.01979   0.02101   0.02115
     Eigenvalues ---    0.02154   0.02166   0.02200   0.02251   0.02282
     Eigenvalues ---    0.02337   0.02369   0.02494   0.02798   0.02885
     Eigenvalues ---    0.02968   0.03243   0.03536   0.03820   0.03991
     Eigenvalues ---    0.04061   0.04127   0.04197   0.04610   0.04700
     Eigenvalues ---    0.04856   0.05197   0.05318   0.05350   0.05381
     Eigenvalues ---    0.05388   0.05392   0.05403   0.05432   0.05485
     Eigenvalues ---    0.05509   0.05509   0.05538   0.05582   0.05751
     Eigenvalues ---    0.06274   0.06789   0.06868   0.06896   0.07030
     Eigenvalues ---    0.07460   0.07469   0.07619   0.07669   0.08142
     Eigenvalues ---    0.08325   0.08747   0.09135   0.09244   0.09357
     Eigenvalues ---    0.09506   0.09608   0.10003   0.10191   0.10675
     Eigenvalues ---    0.11326   0.11695   0.12170   0.12533   0.12761
     Eigenvalues ---    0.12927   0.13006   0.13041   0.13904   0.14215
     Eigenvalues ---    0.15171   0.15805   0.15961   0.15973   0.15981
     Eigenvalues ---    0.15982   0.15988   0.15989   0.15994   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16005   0.16006   0.16009   0.16012
     Eigenvalues ---    0.16021   0.16023   0.16082   0.16155   0.16203
     Eigenvalues ---    0.16648   0.17137   0.18113   0.20368   0.21305
     Eigenvalues ---    0.21616   0.21909   0.22062   0.22246   0.22538
     Eigenvalues ---    0.22777   0.22845   0.22911   0.23107   0.23512
     Eigenvalues ---    0.23562   0.24091   0.24419   0.24509   0.24817
     Eigenvalues ---    0.25011   0.25397   0.26314   0.27344   0.27744
     Eigenvalues ---    0.27957   0.27985   0.28126   0.28199   0.29490
     Eigenvalues ---    0.29874   0.30587   0.31436   0.31544   0.31655
     Eigenvalues ---    0.31875   0.33594   0.33627   0.33642   0.33683
     Eigenvalues ---    0.33693   0.33754   0.33761   0.33771   0.33810
     Eigenvalues ---    0.33862   0.33980   0.33981   0.33986   0.34024
     Eigenvalues ---    0.34043   0.34058   0.34076   0.34095   0.34100
     Eigenvalues ---    0.34150   0.34165   0.34173   0.34180   0.34207
     Eigenvalues ---    0.34230   0.34243   0.34259   0.34286   0.34290
     Eigenvalues ---    0.34602   0.35193   0.35284   0.36029   0.36298
     Eigenvalues ---    0.36308   0.36337   0.36365   0.36392   0.39080
     Eigenvalues ---    0.39544   0.39861   0.42421   0.42569   0.42732
     Eigenvalues ---    0.45091   0.45162   0.45343   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45701   0.46494   0.48688   0.48883
     Eigenvalues ---    0.49013   0.49111   0.50044   0.54826   0.54999
     Eigenvalues ---    0.55352   0.55727   0.55932   0.71484   0.71679
     Eigenvalues ---    0.749261000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-2.80379176D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36348    0.00171   -0.53067   -0.09095    0.25643
 Iteration  1 RMS(Cart)=  0.00436333 RMS(Int)=  0.00000868
 Iteration  2 RMS(Cart)=  0.00001399 RMS(Int)=  0.00000570
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000570
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00008   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00012   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00002   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00001   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00006   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00006   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00004   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00002   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00005   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00006   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93090   0.00008  -0.00010   0.00017   0.00007   2.93097
    R2        2.07173   0.00000  -0.00003   0.00000  -0.00003   2.07169
    R3        2.07065  -0.00001   0.00004  -0.00002   0.00002   2.07067
    R4        2.07663  -0.00002   0.00002  -0.00004  -0.00001   2.07662
    R5        2.84315   0.00001   0.00008  -0.00003   0.00005   2.84320
    R6        2.06995   0.00000   0.00000   0.00000   0.00000   2.06995
    R7        2.08002   0.00000   0.00003  -0.00001   0.00002   2.08004
    R8        2.62327   0.00004   0.00011   0.00006   0.00017   2.62343
    R9        2.65186  -0.00001  -0.00018   0.00000  -0.00019   2.65167
   R10        2.65507   0.00004  -0.00018   0.00005  -0.00013   2.65493
   R11        2.03914   0.00001   0.00000   0.00000   0.00000   2.03914
   R12        2.60155  -0.00001   0.00015  -0.00006   0.00009   2.60165
   R13        1.91136   0.00000   0.00000   0.00002   0.00001   1.91137
   R14        2.53082   0.00001   0.00002   0.00004   0.00006   2.53089
   R15        2.03570   0.00001   0.00002  -0.00001   0.00001   2.03571
   R16        4.15974  -0.00005  -0.00144  -0.00038  -0.00181   4.15793
   R17        2.91747   0.00003  -0.00011   0.00011  -0.00001   2.91746
   R18        2.07295   0.00002   0.00000   0.00002   0.00002   2.07297
   R19        2.07734   0.00000   0.00002  -0.00002   0.00000   2.07734
   R20        2.07547   0.00000   0.00006  -0.00003   0.00003   2.07550
   R21        2.92841  -0.00014   0.00002  -0.00020  -0.00019   2.92822
   R22        2.07690  -0.00001  -0.00003  -0.00002  -0.00004   2.07686
   R23        2.07313   0.00000  -0.00001   0.00002   0.00001   2.07314
   R24        2.87853   0.00005  -0.00007   0.00001  -0.00005   2.87848
   R25        2.07038   0.00004   0.00001   0.00004   0.00004   2.07042
   R26        2.07644   0.00002   0.00000   0.00000   0.00000   2.07644
   R27        2.39963  -0.00016  -0.00006  -0.00044  -0.00050   2.39913
   R28        2.54003   0.00004   0.00006   0.00037   0.00043   2.54046
   R29        4.26199   0.00014   0.00540   0.01042   0.01582   4.27781
   R30        2.37006  -0.00016  -0.00180  -0.00437  -0.00617   2.36389
   R31        2.91874  -0.00003  -0.00007   0.00000  -0.00007   2.91867
   R32        2.07132   0.00001   0.00001   0.00001   0.00002   2.07134
   R33        2.07049   0.00000  -0.00001   0.00001   0.00000   2.07049
   R34        2.07379   0.00000   0.00001   0.00000   0.00000   2.07380
   R35        2.84787   0.00001  -0.00002   0.00008   0.00005   2.84792
   R36        2.07938   0.00000   0.00002  -0.00002   0.00000   2.07938
   R37        2.08026   0.00000   0.00003  -0.00001   0.00002   2.08028
   R38        2.62039  -0.00012   0.00001  -0.00013  -0.00012   2.62027
   R39        2.65550   0.00013  -0.00019   0.00024   0.00005   2.65555
   R40        2.65354   0.00008   0.00029   0.00009   0.00037   2.65391
   R41        2.03352   0.00000  -0.00001   0.00001   0.00000   2.03353
   R42        2.59533  -0.00007   0.00005  -0.00010  -0.00005   2.59528
   R43        1.91267  -0.00001   0.00001  -0.00001  -0.00001   1.91266
   R44        2.53243   0.00003  -0.00008   0.00003  -0.00005   2.53238
   R45        2.03583   0.00002  -0.00006   0.00004  -0.00002   2.03581
   R46        3.77422  -0.00006   0.00059  -0.00067  -0.00008   3.77414
   R47        2.91853  -0.00003  -0.00010  -0.00006  -0.00016   2.91837
   R48        2.07270   0.00001   0.00001   0.00001   0.00002   2.07272
   R49        2.07215   0.00001   0.00002   0.00002   0.00004   2.07219
   R50        2.07080   0.00000  -0.00001  -0.00001  -0.00002   2.07078
   R51        2.84466  -0.00001  -0.00004  -0.00002  -0.00006   2.84461
   R52        2.07818   0.00000   0.00001  -0.00001   0.00001   2.07819
   R53        2.07854   0.00000   0.00003  -0.00001   0.00002   2.07857
   R54        2.62179  -0.00017  -0.00003  -0.00015  -0.00018   2.62161
   R55        2.64980   0.00016  -0.00006   0.00022   0.00016   2.64996
   R56        2.64590   0.00011   0.00011   0.00011   0.00022   2.64612
   R57        2.03316  -0.00001  -0.00005   0.00001  -0.00004   2.03313
   R58        2.59801  -0.00010   0.00008  -0.00013  -0.00005   2.59795
   R59        1.91256  -0.00001   0.00000  -0.00001  -0.00001   1.91256
   R60        2.52897   0.00008  -0.00003   0.00006   0.00003   2.52900
   R61        2.03425   0.00002  -0.00001   0.00003   0.00001   2.03426
   R62        3.70746   0.00007  -0.00038   0.00048   0.00010   3.70756
   R63        1.85471   0.00000  -0.00002  -0.00023  -0.00026   1.85445
   R64        2.21234   0.00049   0.00125   0.00372   0.00497   2.21731
   R65        3.62328   0.00001  -0.00082  -0.00015  -0.00097   3.62231
   R66        2.38914  -0.00001   0.00007  -0.00004   0.00002   2.38916
   R67        2.59308  -0.00008  -0.00006   0.00000  -0.00006   2.59302
   R68        2.86971   0.00004   0.00003   0.00011   0.00014   2.86985
   R69        4.78487  -0.00006  -0.00018   0.00844   0.00828   4.79314
   R70        2.76944  -0.00007  -0.00015  -0.00012  -0.00028   2.76916
   R71        1.91384   0.00000   0.00001   0.00000   0.00002   1.91386
   R72        2.89763   0.00006   0.00006   0.00005   0.00010   2.89773
   R73        2.07327  -0.00003  -0.00002  -0.00009  -0.00012   2.07315
   R74        2.07011   0.00000   0.00002   0.00002   0.00004   2.07015
   R75        2.41989  -0.00005  -0.00007   0.00003  -0.00004   2.41985
   R76        2.54664  -0.00003  -0.00007   0.00000  -0.00007   2.54656
   R77        3.96711   0.00031   0.00275   0.00044   0.00320   3.97031
   R78        1.91759  -0.00001   0.00000   0.00000   0.00000   1.91759
   R79        2.78829  -0.00010  -0.00007  -0.00017  -0.00025   2.78804
   R80        2.06846   0.00002   0.00008   0.00001   0.00009   2.06855
   R81        2.06261   0.00000  -0.00002   0.00000  -0.00001   2.06260
   R82        2.07126  -0.00001  -0.00012   0.00004  -0.00008   2.07118
   R83        2.07218   0.00000  -0.00001  -0.00001  -0.00002   2.07217
   R84        2.06864   0.00001   0.00002   0.00001   0.00003   2.06867
   R85        2.06941   0.00000   0.00000  -0.00001   0.00000   2.06941
    A1        1.92455  -0.00001  -0.00004  -0.00001  -0.00005   1.92450
    A2        1.93504   0.00000   0.00005   0.00000   0.00005   1.93509
    A3        1.95315  -0.00004   0.00010  -0.00016  -0.00006   1.95310
    A4        1.88850   0.00001  -0.00002   0.00004   0.00002   1.88852
    A5        1.87317   0.00003  -0.00009   0.00014   0.00005   1.87323
    A6        1.88704   0.00001  -0.00001   0.00001   0.00000   1.88704
    A7        1.98854  -0.00001   0.00037  -0.00007   0.00030   1.98884
    A8        1.90790   0.00001  -0.00003   0.00013   0.00010   1.90800
    A9        1.90564  -0.00003   0.00000  -0.00016  -0.00016   1.90548
   A10        1.88131   0.00000  -0.00032   0.00014  -0.00017   1.88114
   A11        1.91952   0.00002  -0.00002  -0.00004  -0.00005   1.91946
   A12        1.85617   0.00000  -0.00004   0.00001  -0.00003   1.85614
   A13        2.30799   0.00006  -0.00066   0.00023  -0.00043   2.30757
   A14        2.14468  -0.00005   0.00063  -0.00028   0.00036   2.14504
   A15        1.83051   0.00000   0.00002   0.00005   0.00007   1.83057
   A16        1.91992  -0.00003  -0.00005  -0.00005  -0.00010   1.91982
   A17        2.24428   0.00004  -0.00011   0.00012   0.00001   2.24429
   A18        2.11867  -0.00001   0.00015  -0.00008   0.00007   2.11874
   A19        1.89327   0.00003   0.00005  -0.00003   0.00002   1.89329
   A20        2.19201   0.00000  -0.00003   0.00008   0.00005   2.19207
   A21        2.19778  -0.00004  -0.00003  -0.00005  -0.00008   2.19770
   A22        1.92576  -0.00002  -0.00015   0.00005  -0.00009   1.92566
   A23        2.15827   0.00000   0.00016  -0.00009   0.00007   2.15834
   A24        2.19916   0.00002  -0.00001   0.00003   0.00003   2.19919
   A25        1.85533   0.00002   0.00013  -0.00002   0.00011   1.85543
   A26        2.24166  -0.00017   0.00084  -0.00028   0.00057   2.24223
   A27        2.18523   0.00015  -0.00086   0.00027  -0.00060   2.18464
   A28        1.93876  -0.00006   0.00016  -0.00016   0.00000   1.93877
   A29        1.93517  -0.00001  -0.00006  -0.00004  -0.00010   1.93507
   A30        1.93205   0.00005   0.00018   0.00008   0.00025   1.93230
   A31        1.88881   0.00003  -0.00007   0.00006  -0.00001   1.88880
   A32        1.88483   0.00000  -0.00011   0.00000  -0.00011   1.88472
   A33        1.88225  -0.00001  -0.00010   0.00007  -0.00004   1.88222
   A34        1.97003  -0.00016  -0.00028  -0.00026  -0.00055   1.96948
   A35        1.91450   0.00004   0.00003   0.00004   0.00007   1.91457
   A36        1.91209   0.00001   0.00016  -0.00006   0.00010   1.91219
   A37        1.89890   0.00006   0.00009   0.00003   0.00012   1.89903
   A38        1.89162   0.00009   0.00000   0.00031   0.00032   1.89194
   A39        1.87412  -0.00003   0.00001  -0.00005  -0.00004   1.87409
   A40        1.93515   0.00004  -0.00014  -0.00009  -0.00023   1.93492
   A41        1.93947   0.00000  -0.00012   0.00002  -0.00010   1.93938
   A42        1.90443   0.00008   0.00023   0.00033   0.00056   1.90499
   A43        1.90442  -0.00003  -0.00020  -0.00003  -0.00023   1.90419
   A44        1.89091  -0.00006   0.00026  -0.00017   0.00009   1.89100
   A45        1.88822  -0.00003  -0.00002  -0.00006  -0.00008   1.88814
   A46        2.11946   0.00005   0.00028   0.00029   0.00057   2.12003
   A47        2.03144  -0.00009  -0.00035  -0.00041  -0.00077   2.03067
   A48        2.13156   0.00004   0.00008   0.00008   0.00016   2.13172
   A49        1.79644   0.00004  -0.00085  -0.00088  -0.00173   1.79471
   A50        1.86848   0.00005   0.00081   0.00121   0.00202   1.87051
   A51        1.93809   0.00002   0.00001   0.00004   0.00005   1.93813
   A52        1.92119   0.00001  -0.00011   0.00013   0.00002   1.92121
   A53        1.94234   0.00000   0.00004  -0.00003   0.00001   1.94235
   A54        1.88957  -0.00001   0.00007  -0.00004   0.00003   1.88960
   A55        1.89061  -0.00002  -0.00006  -0.00008  -0.00013   1.89047
   A56        1.88021   0.00000   0.00005  -0.00002   0.00003   1.88024
   A57        1.98042   0.00002   0.00026   0.00003   0.00029   1.98071
   A58        1.89988   0.00001   0.00000   0.00004   0.00005   1.89993
   A59        1.90674  -0.00001  -0.00005  -0.00001  -0.00006   1.90667
   A60        1.90158  -0.00001  -0.00007  -0.00004  -0.00011   1.90147
   A61        1.91450  -0.00002  -0.00018  -0.00004  -0.00022   1.91428
   A62        1.85659   0.00001   0.00002   0.00001   0.00003   1.85663
   A63        2.31971   0.00017   0.00035   0.00032   0.00067   2.32038
   A64        2.13592  -0.00017  -0.00040  -0.00025  -0.00065   2.13527
   A65        1.82738   0.00001   0.00006  -0.00006   0.00000   1.82738
   A66        1.91358   0.00000  -0.00005  -0.00001  -0.00006   1.91352
   A67        2.25188   0.00001   0.00011   0.00004   0.00016   2.25204
   A68        2.11709  -0.00002  -0.00007  -0.00005  -0.00012   2.11697
   A69        1.90446   0.00000   0.00002   0.00009   0.00011   1.90457
   A70        2.18866  -0.00001   0.00012  -0.00011   0.00001   2.18868
   A71        2.18934   0.00001  -0.00014   0.00001  -0.00013   2.18922
   A72        1.91052   0.00000   0.00007  -0.00011  -0.00004   1.91048
   A73        2.19298   0.00002  -0.00019   0.00021   0.00002   2.19300
   A74        2.17843  -0.00002   0.00016  -0.00013   0.00003   2.17846
   A75        1.86879   0.00000  -0.00010   0.00009  -0.00001   1.86878
   A76        2.19989  -0.00007  -0.00186   0.00008  -0.00177   2.19812
   A77        2.19017   0.00008   0.00182   0.00017   0.00198   2.19215
   A78        1.94247   0.00000   0.00002  -0.00003   0.00000   1.94247
   A79        1.93998   0.00001   0.00006   0.00002   0.00007   1.94005
   A80        1.92555   0.00003   0.00003   0.00006   0.00009   1.92564
   A81        1.88961  -0.00001  -0.00012  -0.00001  -0.00013   1.88948
   A82        1.87656  -0.00001   0.00003  -0.00001   0.00003   1.87659
   A83        1.88753  -0.00002  -0.00003  -0.00004  -0.00007   1.88746
   A84        1.96294  -0.00002   0.00013  -0.00013   0.00000   1.96294
   A85        1.90678   0.00002   0.00006   0.00007   0.00013   1.90691
   A86        1.90590   0.00000  -0.00004   0.00004   0.00000   1.90591
   A87        1.91051  -0.00001  -0.00001  -0.00005  -0.00005   1.91046
   A88        1.91901   0.00000  -0.00017   0.00001  -0.00016   1.91885
   A89        1.85556   0.00000   0.00001   0.00007   0.00008   1.85564
   A90        2.30475   0.00010   0.00028   0.00013   0.00041   2.30515
   A91        2.14991  -0.00012  -0.00030  -0.00016  -0.00046   2.14944
   A92        1.82853   0.00002   0.00002   0.00003   0.00006   1.82859
   A93        1.91418  -0.00001  -0.00004  -0.00004  -0.00008   1.91410
   A94        2.25023   0.00001   0.00013   0.00000   0.00013   2.25036
   A95        2.11875   0.00000  -0.00008   0.00004  -0.00005   2.11870
   A96        1.90133   0.00001   0.00004  -0.00002   0.00003   1.90135
   A97        2.19112   0.00000   0.00006   0.00000   0.00006   2.19118
   A98        2.19047  -0.00001  -0.00009   0.00004  -0.00006   2.19041
   A99        1.91219  -0.00003  -0.00006   0.00000  -0.00007   1.91212
   A100       2.19020   0.00003  -0.00011   0.00008  -0.00003   2.19017
   A101       2.18040   0.00001   0.00019  -0.00008   0.00012   2.18051
   A102       1.86852   0.00001   0.00004   0.00002   0.00006   1.86858
   A103       2.25398  -0.00007  -0.00077  -0.00002  -0.00080   2.25318
   A104       2.15771   0.00006   0.00050   0.00000   0.00049   2.15821
   A105       1.78818  -0.00001   0.00013   0.00119   0.00130   1.78948
   A106       2.06948   0.00003  -0.00064  -0.00034  -0.00100   2.06848
   A107       2.18967   0.00003   0.00301   0.00061   0.00362   2.19329
   A108       2.02535   0.00003  -0.00084  -0.00281  -0.00366   2.02169
   A109       2.12378   0.00005   0.00056  -0.00002   0.00056   2.12434
   A110       2.12449  -0.00003  -0.00035   0.00007  -0.00030   2.12420
   A111       2.03481  -0.00002  -0.00021  -0.00006  -0.00028   2.03453
   A112       2.20646   0.00000  -0.00197  -0.00302  -0.00497   2.20150
   A113       2.13695   0.00000   0.00064  -0.00011   0.00055   2.13750
   A114       2.07508  -0.00002  -0.00036  -0.00004  -0.00041   2.07468
   A115       2.06988   0.00002  -0.00027   0.00018  -0.00010   2.06977
   A116       1.97924  -0.00010  -0.00033  -0.00023  -0.00054   1.97871
   A117       1.90512  -0.00001   0.00001  -0.00007  -0.00005   1.90506
   A118       1.90427   0.00004  -0.00002   0.00024   0.00021   1.90448
   A119       1.82608   0.00007   0.00016   0.00014   0.00029   1.82637
   A120       1.94262   0.00002   0.00021  -0.00004   0.00017   1.94279
   A121       1.90390  -0.00002  -0.00002  -0.00005  -0.00007   1.90383
   A122       2.10950   0.00010  -0.00022   0.00022   0.00001   2.10951
   A123       2.04081   0.00000   0.00010  -0.00012  -0.00003   2.04078
   A124       2.13219  -0.00010   0.00010  -0.00010   0.00000   2.13219
   A125       2.13314  -0.00011  -0.00110  -0.00073  -0.00184   2.13131
   A126       2.06159   0.00001   0.00004  -0.00004   0.00000   2.06159
   A127       2.16169  -0.00004   0.00020  -0.00012   0.00008   2.16178
   A128       2.04248   0.00004   0.00001   0.00008   0.00008   2.04257
   A129       1.91446   0.00004   0.00032   0.00014   0.00046   1.91492
   A130       1.89804  -0.00004  -0.00041  -0.00004  -0.00044   1.89760
   A131       1.90347   0.00003   0.00037  -0.00010   0.00027   1.90374
   A132       1.91430   0.00000  -0.00014   0.00008  -0.00006   1.91424
   A133       1.92894  -0.00001  -0.00005   0.00006   0.00001   1.92896
   A134       1.90428  -0.00002  -0.00010  -0.00014  -0.00025   1.90404
   A135       1.90446  -0.00001  -0.00003   0.00003   0.00000   1.90446
   A136       1.90573   0.00000  -0.00005  -0.00011  -0.00017   1.90556
   A137       1.97684   0.00001   0.00015   0.00002   0.00016   1.97700
   A138       1.87558   0.00001  -0.00001  -0.00002  -0.00003   1.87555
   A139       1.89335   0.00001  -0.00001   0.00011   0.00010   1.89346
   A140       1.90523  -0.00001  -0.00006  -0.00002  -0.00008   1.90515
   A141       1.69592  -0.00001   0.00157   0.00040   0.00197   1.69789
   A142       1.55221  -0.00010   0.00061  -0.00041   0.00019   1.55240
   A143       1.67085   0.00003  -0.00178   0.00081  -0.00096   1.66989
   A144       1.60357   0.00001  -0.00086   0.00039  -0.00048   1.60309
   A145       1.67277   0.00001  -0.00002   0.00003   0.00001   1.67278
   A146       1.54811  -0.00008   0.00025   0.00009   0.00036   1.54847
   A147       1.50152   0.00001  -0.00189  -0.00082  -0.00273   1.49880
   A148       1.44831   0.00005   0.00002  -0.00037  -0.00036   1.44795
   A149       1.57728  -0.00010  -0.00047  -0.00043  -0.00089   1.57639
   A150       1.60766   0.00002   0.00116   0.00000   0.00117   1.60883
   A151       1.47206   0.00018   0.00031   0.00018   0.00048   1.47254
   A152       1.49840  -0.00002   0.00105   0.00008   0.00116   1.49955
   A153       3.17550   0.00009   0.00148  -0.00097   0.00051   3.17600
   A154       3.19745   0.00001  -0.00032  -0.00042  -0.00076   3.19669
   A155       3.29949   0.00000   0.00071   0.00079   0.00149   3.30098
   A156       3.22306  -0.00007  -0.00117   0.00040  -0.00077   3.22229
   A157       3.33337   0.00012  -0.00113  -0.00101  -0.00215   3.33122
   A158       3.00505  -0.00004   0.00058  -0.00084  -0.00028   3.00477
   A159       3.03526   0.00010   0.00039   0.00047   0.00085   3.03612
   A160       3.23170  -0.00007   0.00025   0.00021   0.00046   3.23216
    D1        3.11046   0.00000  -0.00030   0.00039   0.00009   3.11055
    D2        1.00470  -0.00001  -0.00013   0.00016   0.00004   1.00474
    D3       -1.01924   0.00000  -0.00006   0.00017   0.00011  -1.01913
    D4        1.01931   0.00000  -0.00028   0.00035   0.00007   1.01938
    D5       -1.08645  -0.00001  -0.00011   0.00012   0.00002  -1.08643
    D6       -3.11039   0.00000  -0.00004   0.00013   0.00009  -3.11030
    D7       -1.08908   0.00001  -0.00038   0.00046   0.00008  -1.08900
    D8        3.08835   0.00000  -0.00020   0.00023   0.00003   3.08838
    D9        1.06441   0.00001  -0.00013   0.00023   0.00010   1.06451
   D10       -2.15018   0.00002  -0.00362   0.00222  -0.00140  -2.15158
   D11        0.99546   0.00001  -0.00294   0.00221  -0.00072   0.99474
   D12       -0.02961   0.00004  -0.00364   0.00244  -0.00120  -0.03081
   D13        3.11603   0.00002  -0.00296   0.00244  -0.00052   3.11550
   D14        1.98707   0.00005  -0.00388   0.00251  -0.00136   1.98571
   D15       -1.15047   0.00003  -0.00319   0.00251  -0.00068  -1.15116
   D16       -3.13708  -0.00003   0.00060  -0.00079  -0.00019  -3.13727
   D17        0.03145  -0.00003   0.00109  -0.00059   0.00050   0.03195
   D18        0.00100  -0.00002   0.00001  -0.00079  -0.00078   0.00022
   D19       -3.11366  -0.00001   0.00049  -0.00058  -0.00009  -3.11375
   D20        3.13899   0.00000  -0.00061   0.00037  -0.00025   3.13874
   D21       -0.01888   0.00001  -0.00105   0.00049  -0.00057  -0.01944
   D22        0.00050  -0.00001  -0.00009   0.00036   0.00027   0.00077
   D23        3.12581   0.00000  -0.00053   0.00048  -0.00004   3.12577
   D24       -0.00215   0.00004   0.00007   0.00093   0.00100  -0.00114
   D25        3.09372   0.00004   0.00257   0.00032   0.00290   3.09661
   D26        3.11479   0.00004  -0.00037   0.00074   0.00037   3.11515
   D27       -0.07254   0.00003   0.00212   0.00013   0.00226  -0.07028
   D28       -0.00190   0.00004   0.00014   0.00021   0.00035  -0.00155
   D29        3.14129   0.00000   0.00004  -0.00009  -0.00005   3.14125
   D30       -3.12715   0.00003   0.00058   0.00009   0.00067  -3.12648
   D31        0.01605  -0.00001   0.00048  -0.00021   0.00027   0.01631
   D32        0.00245  -0.00005  -0.00013  -0.00069  -0.00082   0.00163
   D33       -3.09530  -0.00003  -0.00259  -0.00009  -0.00267  -3.09797
   D34       -3.14079  -0.00001  -0.00003  -0.00038  -0.00041  -3.14119
   D35        0.04464   0.00001  -0.00248   0.00022  -0.00226   0.04239
   D36        2.00778   0.00002  -0.00029  -0.00033  -0.00062   2.00716
   D37       -2.60415   0.00002  -0.00025  -0.00035  -0.00060  -2.60475
   D38        0.44734   0.00010  -0.00049  -0.00057  -0.00106   0.44628
   D39       -1.02748  -0.00008  -0.00068  -0.00080  -0.00148  -1.02895
   D40       -1.18753   0.00001   0.00268  -0.00106   0.00163  -1.18591
   D41        0.48371   0.00001   0.00273  -0.00108   0.00165   0.48536
   D42       -2.74798   0.00009   0.00248  -0.00129   0.00119  -2.74680
   D43        2.06039  -0.00009   0.00230  -0.00153   0.00077   2.06116
   D44        1.06468   0.00001  -0.00020   0.00065   0.00045   1.06514
   D45       -3.09794   0.00000  -0.00026   0.00054   0.00029  -3.09765
   D46       -1.04486   0.00000  -0.00013   0.00047   0.00034  -1.04452
   D47       -1.03631   0.00002  -0.00017   0.00071   0.00053  -1.03577
   D48        1.08426   0.00001  -0.00023   0.00060   0.00037   1.08462
   D49        3.13733   0.00000  -0.00011   0.00053   0.00042   3.13776
   D50       -3.12461   0.00000  -0.00012   0.00060   0.00048  -3.12412
   D51       -1.00404  -0.00001  -0.00018   0.00049   0.00032  -1.00373
   D52        1.04903  -0.00001  -0.00005   0.00042   0.00037   1.04940
   D53       -1.05849   0.00000   0.00048  -0.00071  -0.00024  -1.05872
   D54        1.06276  -0.00001   0.00005  -0.00080  -0.00076   1.06201
   D55       -3.13979   0.00000   0.00009  -0.00065  -0.00056  -3.14035
   D56        3.09534   0.00002   0.00057  -0.00061  -0.00005   3.09529
   D57       -1.06660   0.00001   0.00014  -0.00070  -0.00057  -1.06717
   D58        1.01403   0.00002   0.00019  -0.00055  -0.00037   1.01366
   D59        1.06268  -0.00002   0.00050  -0.00074  -0.00024   1.06244
   D60       -3.09926  -0.00003   0.00007  -0.00083  -0.00076  -3.10002
   D61       -1.01863  -0.00002   0.00012  -0.00068  -0.00056  -1.01919
   D62       -0.91700   0.00001  -0.00282  -0.00011  -0.00293  -0.91994
   D63        2.18451  -0.00003  -0.00269  -0.00129  -0.00397   2.18053
   D64       -3.05870   0.00000  -0.00244  -0.00006  -0.00250  -3.06121
   D65        0.04281  -0.00004  -0.00231  -0.00123  -0.00355   0.03926
   D66        1.17241   0.00009  -0.00246   0.00013  -0.00233   1.17009
   D67       -2.00926   0.00005  -0.00233  -0.00104  -0.00337  -2.01263
   D68        2.98838  -0.00002  -0.00003  -0.00061  -0.00063   2.98775
   D69       -0.11081   0.00003  -0.00016   0.00064   0.00049  -0.11033
   D70       -3.00294   0.00004   0.00167   0.00044   0.00211  -3.00083
   D71        0.09827   0.00000   0.00181  -0.00073   0.00107   0.09934
   D72        0.07205  -0.00005  -0.00192  -0.00138  -0.00329   0.06876
   D73       -0.03913  -0.00002  -0.00213  -0.00078  -0.00293  -0.04205
   D74        2.33398   0.00004   0.00086   0.00096   0.00183   2.33581
   D75       -1.03353   0.00000  -0.00010   0.00004  -0.00006  -1.03360
   D76        1.08695   0.00000  -0.00001   0.00004   0.00003   1.08698
   D77        3.10756   0.00001  -0.00002   0.00007   0.00006   3.10761
   D78       -3.12578  -0.00001  -0.00012  -0.00002  -0.00014  -3.12593
   D79       -1.00530   0.00000  -0.00004  -0.00002  -0.00005  -1.00535
   D80        1.01530   0.00001  -0.00004   0.00002  -0.00002   1.01528
   D81        1.07412  -0.00001  -0.00014  -0.00005  -0.00020   1.07392
   D82       -3.08858  -0.00001  -0.00005  -0.00005  -0.00011  -3.08869
   D83       -1.06798   0.00000  -0.00006  -0.00002  -0.00008  -1.06805
   D84       -0.22880   0.00000  -0.00054  -0.00133  -0.00187  -0.23066
   D85        2.89005   0.00003  -0.00032  -0.00053  -0.00085   2.88921
   D86       -2.34833  -0.00001  -0.00067  -0.00138  -0.00205  -2.35038
   D87        0.77052   0.00001  -0.00045  -0.00058  -0.00103   0.76949
   D88        1.90901   0.00000  -0.00055  -0.00135  -0.00190   1.90710
   D89       -1.25532   0.00002  -0.00033  -0.00056  -0.00089  -1.25621
   D90        3.11657  -0.00001   0.00008   0.00009   0.00017   3.11674
   D91        0.01350   0.00001   0.00040   0.00043   0.00083   0.01433
   D92       -0.00517  -0.00002  -0.00011  -0.00060  -0.00071  -0.00588
   D93       -3.10824  -0.00001   0.00021  -0.00026  -0.00005  -3.10829
   D94       -3.11558   0.00000  -0.00003  -0.00035  -0.00038  -3.11597
   D95       -0.01290  -0.00002   0.00006  -0.00061  -0.00056  -0.01346
   D96        0.00879   0.00002   0.00014   0.00026   0.00040   0.00919
   D97        3.11147   0.00000   0.00023   0.00000   0.00023   3.11170
   D98       -0.00034   0.00002   0.00004   0.00074   0.00078   0.00044
   D99       -2.91601  -0.00002   0.00035  -0.00079  -0.00045  -2.91646
   D100       3.10623   0.00001  -0.00025   0.00043   0.00019   3.10642
   D101       0.19056  -0.00003   0.00006  -0.00110  -0.00104   0.18952
   D102      -0.00944  -0.00001  -0.00013   0.00020   0.00007  -0.00936
   D103       3.08030  -0.00002   0.00051  -0.00025   0.00026   3.08057
   D104      -3.11210   0.00001  -0.00022   0.00046   0.00024  -3.11185
   D105      -0.02236   0.00000   0.00042   0.00002   0.00043  -0.02192
   D106       0.00597  -0.00001   0.00005  -0.00057  -0.00051   0.00546
   D107       2.92325   0.00001  -0.00085   0.00094   0.00009   2.92334
   D108      -3.08430   0.00000  -0.00056  -0.00014  -0.00070  -3.08500
   D109      -0.16702   0.00001  -0.00147   0.00137  -0.00010  -0.16712
   D110      -0.50448  -0.00002  -0.00062  -0.00012  -0.00074  -0.50523
   D111      -2.06932   0.00008  -0.00139   0.00026  -0.00114  -2.07046
   D112       1.16432   0.00000  -0.00240   0.00071  -0.00169   1.16263
   D113       2.77365   0.00002  -0.00120   0.00073  -0.00047   2.77319
   D114       2.90322  -0.00005   0.00010  -0.00191  -0.00181   2.90141
   D115       1.33839   0.00005  -0.00067  -0.00154  -0.00221   1.33618
   D116      -1.71116  -0.00003  -0.00167  -0.00109  -0.00276  -1.71392
   D117      -0.10183  -0.00001  -0.00048  -0.00107  -0.00154  -0.10336
   D118      -1.05262   0.00001   0.00036   0.00018   0.00054  -1.05208
   D119       3.10544   0.00001   0.00023   0.00028   0.00051   3.10596
   D120       1.08270   0.00000   0.00020   0.00014   0.00034   1.08305
   D121       1.05514   0.00000   0.00026   0.00016   0.00042   1.05556
   D122      -1.06998   0.00000   0.00013   0.00026   0.00040  -1.06959
   D123      -3.09272  -0.00001   0.00011   0.00012   0.00023  -3.09250
   D124      -3.13426   0.00000   0.00028   0.00017   0.00045  -3.13382
   D125       1.02380   0.00001   0.00015   0.00027   0.00042   1.02422
   D126      -0.99894  -0.00001   0.00013   0.00012   0.00025  -0.99869
   D127       0.50256  -0.00001  -0.00160  -0.00116  -0.00276   0.49980
   D128      -2.63764  -0.00002  -0.00239  -0.00095  -0.00334  -2.64098
   D129       2.62557   0.00000  -0.00143  -0.00119  -0.00263   2.62294
   D130      -0.51464  -0.00001  -0.00223  -0.00099  -0.00321  -0.51785
   D131      -1.62534   0.00000  -0.00153  -0.00113  -0.00265  -1.62799
   D132       1.51764  -0.00002  -0.00232  -0.00092  -0.00323   1.51441
   D133      -3.13335   0.00001  -0.00069   0.00025  -0.00043  -3.13379
   D134       0.00005  -0.00002   0.00010  -0.00029  -0.00019  -0.00014
   D135       0.00703   0.00002   0.00000   0.00008   0.00007   0.00711
   D136       3.14044   0.00000   0.00079  -0.00047   0.00032   3.14075
   D137       3.13306   0.00000   0.00056   0.00010   0.00066   3.13373
   D138       0.01521  -0.00002  -0.00007  -0.00066  -0.00073   0.01448
   D139      -0.00746  -0.00001  -0.00004   0.00026   0.00021  -0.00724
   D140      -3.12531  -0.00004  -0.00067  -0.00050  -0.00118  -3.12649
   D141      -0.00407  -0.00002   0.00005  -0.00039  -0.00034  -0.00441
   D142       3.05583  -0.00002  -0.00332  -0.00030  -0.00362   3.05221
   D143      -3.13820   0.00000  -0.00067   0.00011  -0.00056  -3.13876
   D144      -0.07830   0.00000  -0.00404   0.00019  -0.00384  -0.08214
   D145       0.00527   0.00000   0.00008  -0.00052  -0.00044   0.00483
   D146      -3.10709  -0.00004  -0.00057  -0.00076  -0.00133  -3.10842
   D147       3.12313   0.00002   0.00071   0.00024   0.00095   3.12408
   D148       0.01078  -0.00001   0.00006   0.00001   0.00006   0.01084
   D149      -0.00077   0.00002  -0.00008   0.00055   0.00047  -0.00030
   D150      -3.06628   0.00002   0.00312   0.00047   0.00360  -3.06267
   D151       3.11179   0.00005   0.00056   0.00079   0.00135   3.11314
   D152       0.04628   0.00005   0.00377   0.00071   0.00448   0.05076
   D153      -1.53501   0.00000  -0.00028  -0.00042  -0.00070  -1.53571
   D154       0.15967  -0.00002   0.00136  -0.00006   0.00130   0.16097
   D155       1.64768   0.00000  -0.00055  -0.00095  -0.00151   1.64617
   D156      -3.13846  -0.00001   0.00057  -0.00082  -0.00024  -3.13870
   D157       1.51275   0.00000  -0.00418  -0.00033  -0.00450   1.50825
   D158      -3.07575  -0.00001  -0.00254   0.00003  -0.00250  -3.07826
   D159      -1.58775   0.00000  -0.00445  -0.00085  -0.00531  -1.59306
   D160      -0.09070  -0.00001  -0.00333  -0.00072  -0.00404  -0.09474
   D161      -0.00207   0.00001   0.00119   0.00166   0.00285   0.00078
   D162      -2.49480  -0.00006  -0.00299  -0.00035  -0.00333  -2.49813
   D163       1.67992   0.00004   0.00493   0.00446   0.00939   1.68931
   D164      -0.01437   0.00006   0.00331   0.00406   0.00736  -0.00700
   D165      -1.51499   0.00005   0.00522   0.00488   0.01011  -1.50488
   D166      -3.00932   0.00007   0.00426   0.00479   0.00904  -3.00027
   D167      -0.65149  -0.00003   0.00138   0.00186   0.00324  -0.64825
   D168      -2.34578  -0.00001  -0.00024   0.00146   0.00121  -2.34457
   D169       2.43679  -0.00002   0.00167   0.00228   0.00396   2.44074
   D170       0.94246  -0.00001   0.00071   0.00219   0.00289   0.94535
   D171       0.83559  -0.00001   0.00040   0.00262   0.00306   0.83865
   D172      -2.32211  -0.00002   0.00042   0.00183   0.00228  -2.31982
   D173       0.09059   0.00000  -0.00039  -0.00111  -0.00148   0.08910
   D174      -3.10611   0.00000  -0.00022  -0.00038  -0.00058  -3.10669
   D175      -3.03569   0.00001  -0.00041  -0.00036  -0.00074  -3.03643
   D176       0.05081   0.00002  -0.00024   0.00038   0.00015   0.05096
   D177      -1.17222   0.00002   0.00164   0.00193   0.00357  -1.16864
   D178       0.87312   0.00002   0.00159   0.00185   0.00344   0.87656
   D179       3.00008   0.00001   0.00157   0.00176   0.00333   3.00342
   D180       1.95405   0.00001   0.00167   0.00118   0.00284   1.95689
   D181      -2.28380   0.00001   0.00161   0.00110   0.00271  -2.28109
   D182      -0.15683   0.00000   0.00159   0.00101   0.00260  -0.15423
   D183       3.08650   0.00001  -0.00046  -0.00262  -0.00309   3.08341
   D184       1.40411   0.00000  -0.00070  -0.00280  -0.00349   1.40062
   D185      -1.65121  -0.00007  -0.00035  -0.00256  -0.00292  -1.65412
   D186      -0.18216   0.00010  -0.00009  -0.00238  -0.00247  -0.18464
   D187      -1.53365   0.00000  -0.00098  -0.00184  -0.00282  -1.53647
   D188       0.49454   0.00002  -0.00097  -0.00185  -0.00282   0.49172
   D189       2.57359   0.00001  -0.00101  -0.00181  -0.00281   2.57078
   D190       1.66288  -0.00001  -0.00115  -0.00257  -0.00370   1.65918
   D191      -2.59211   0.00001  -0.00114  -0.00257  -0.00370  -2.59581
   D192      -0.51306   0.00001  -0.00117  -0.00253  -0.00370  -0.51676
   D193       0.87710   0.00001  -0.00121  -0.00063  -0.00182   0.87528
   D194      -2.30352  -0.00002  -0.00175  -0.00072  -0.00246  -2.30597
   D195      -1.19716   0.00003  -0.00115  -0.00052  -0.00166  -1.19881
   D196       1.90541   0.00000  -0.00169  -0.00060  -0.00229   1.90312
   D197       3.03218   0.00000  -0.00132  -0.00052  -0.00182   3.03036
   D198      -0.14844  -0.00002  -0.00185  -0.00060  -0.00245  -0.15089
   D199       0.86881  -0.00006   0.00005   0.00151   0.00156   0.87037
   D200      -2.23168  -0.00003   0.00062   0.00160   0.00223  -2.22945
   D201       0.00352  -0.00002  -0.00014  -0.00031  -0.00045   0.00308
   D202      -2.93229  -0.00003  -0.00157   0.00013  -0.00144  -2.93373
   D203       3.10555  -0.00004  -0.00069  -0.00039  -0.00109   3.10446
   D204       0.16973  -0.00005  -0.00212   0.00005  -0.00208   0.16765
   D205       2.17701   0.00005  -0.00068   0.00123   0.00054   2.17755
   D206      -2.55376  -0.00005  -0.00010   0.00081   0.00070  -2.55306
   D207       0.50888   0.00002   0.00101   0.00045   0.00145   0.51033
   D208      -1.10625   0.00001  -0.00003   0.00047   0.00042  -1.10583
   D209      -2.48657   0.00004   0.00989   0.00114   0.01103  -2.47554
   D210      -0.39307   0.00005   0.00967   0.00129   0.01097  -0.38211
   D211       1.68183   0.00002   0.00952   0.00104   0.01057   1.69239
   D212       0.85873   0.00004   0.00848   0.00159   0.01006   0.86879
   D213       2.95223   0.00004   0.00825   0.00174   0.00999   2.96222
   D214      -1.25606   0.00001   0.00810   0.00149   0.00959  -1.24646
         Item               Value     Threshold  Converged?
 Maximum Force            0.000485     0.000450     NO 
 RMS     Force            0.000051     0.000300     YES
 Maximum Displacement     0.021927     0.001800     NO 
 RMS     Displacement     0.004362     0.001200     NO 
 Predicted change in Energy=-5.945462D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.158383   -2.686231   -3.382850
      2          6           0       -3.406023   -1.339864   -3.546740
      3          6           0       -2.151727   -1.236756   -2.722238
      4          6           0       -1.737853   -0.321241   -1.764214
      5          7           0       -1.097151   -2.157184   -2.820538
      6          6           0       -0.106037   -1.780595   -1.942319
      7          7           0       -0.463228   -0.668891   -1.286409
      8          6           0       -5.245274   -0.728034   -0.116744
      9          6           0       -5.831982    0.314972    0.858655
     10          6           0       -5.124530    1.690446    0.765501
     11          6           0       -3.645382    1.563894    1.106561
     12          8           0       -3.258175    1.012894    2.182789
     13          8           0       -2.779446    2.021762    0.185800
     14          6           0       -2.275125   -3.809550    3.260664
     15          6           0       -0.854228   -3.578310    3.820158
     16          6           0       -0.068266   -2.544867    3.054993
     17          6           0       -0.260682   -1.929883    1.827232
     18          7           0        1.111582   -1.972177    3.559704
     19          6           0        1.582595   -1.046576    2.661076
     20          7           0        0.769597   -1.003783    1.596645
     21          6           0        4.611748   -4.072165   -1.310955
     22          6           0        5.097860   -2.677004   -1.760613
     23          6           0        4.075788   -1.601788   -1.505254
     24          6           0        3.075852   -1.477260   -0.551724
     25          7           0        3.974849   -0.439348   -2.283059
     26          6           0        2.942747    0.331069   -1.802187
     27          7           0        2.381399   -0.277751   -0.750881
     28          1           0       -5.075645   -2.684183   -3.983254
     29          1           0       -4.434901   -2.854015   -2.335923
     30          1           0       -3.550619   -3.538746   -3.716647
     31          1           0       -4.067340   -0.517191   -3.253991
     32          1           0       -3.170509   -1.184479   -4.610673
     33          1           0       -2.269531    0.533963   -1.376490
     34          1           0       -1.078099   -2.968402   -3.424361
     35          1           0        0.818493   -2.319473   -1.818525
     36          1           0       -4.185944   -0.916247    0.097128
     37          1           0       -5.329816   -0.382561   -1.156896
     38          1           0       -5.782661   -1.682344   -0.034366
     39          1           0       -6.902864    0.452738    0.653499
     40          1           0       -5.740250   -0.052588    1.888227
     41          1           0       -5.225773    2.119283   -0.237611
     42          1           0       -5.586815    2.382815    1.482644
     43          1           0       -2.859758   -2.882495    3.275581
     44          1           0       -2.800610   -4.556713    3.865703
     45          1           0       -2.241401   -4.179422    2.228018
     46          1           0       -0.932968   -3.261408    4.870949
     47          1           0       -0.306034   -4.532932    3.824111
     48          1           0       -1.064444   -2.058569    1.123394
     49          1           0        1.527265   -2.181835    4.458410
     50          1           0        2.441752   -0.412703    2.804716
     51          1           0        4.395077   -4.091113   -0.235900
     52          1           0        3.703477   -4.367434   -1.849744
     53          1           0        5.383757   -4.825207   -1.505208
     54          1           0        5.339662   -2.705402   -2.833055
     55          1           0        6.035349   -2.435018   -1.238689
     56          1           0        2.809389   -2.154139    0.240967
     57          1           0        4.553919   -0.213787   -3.081876
     58          1           0        2.614131    1.267003   -2.220352
     59          8           0       -0.665098    1.267371    1.071594
     60          1           0       -1.018170    0.862302    1.892738
     61          1           0       -1.633142    1.686781    0.558044
     62          6           0        3.119800    2.646468    1.326499
     63          8           0        2.510492    1.577355    1.616619
     64          7           0        2.454803    3.751114    0.857060
     65          6           0        0.993585    3.808673    0.762926
     66          6           0        0.447942    3.270754   -0.565331
     67          8           0        0.818981    2.130367   -1.014334
     68          7           0       -0.465777    4.029652   -1.201861
     69          1           0        0.557587    3.153719    1.527448
     70          1           0        0.662770    4.837568    0.941815
     71          1           0        2.989245    4.574863    0.609039
     72          1           0       -0.739092    4.908427   -0.774353
     73          6           0       -1.274052    3.559121   -2.342914
     74          1           0       -1.390641    4.367856   -3.071315
     75          1           0       -0.763310    2.714935   -2.809632
     76          1           0       -2.252516    3.228082   -1.976462
     77          6           0        4.622485    2.781074    1.500126
     78          1           0        4.864858    2.748242    2.569044
     79          1           0        5.117296    1.928109    1.024770
     80          1           0        5.025044    3.709302    1.081144
     81         27           0        0.788966    0.398330    0.174509
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1011103      0.0744638      0.0676287
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5180.4787217706 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34259 LenP2D=  125353.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.40D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000193    0.000119   -0.000073 Ang=   0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7591 S= 0.5046
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44089389     A.U. after   48 cycles
            NFock= 48  Conv=0.18D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7594 S= 0.5047
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7594,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34259 LenP2D=  125353.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000043674   -0.000020316   -0.000016635
      3        6          -0.000014674   -0.000180288    0.000039904
      4        6          -0.000114763    0.000065845   -0.000122266
      5        7           0.000001986    0.000003064   -0.000033535
      6        6          -0.000057665   -0.000011639    0.000087209
      7        7           0.000301344    0.000175671    0.000025232
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000006625   -0.000159645   -0.000072675
     10        6          -0.000105053    0.000214929    0.000048344
     11        6           0.000052784    0.000045319   -0.000245885
     12        8          -0.000124466   -0.000072266    0.000150480
     13        8           0.000222947    0.000032737   -0.000040308
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000022492    0.000026804   -0.000060072
     16        6          -0.000202204   -0.000015769    0.000204152
     17        6           0.000054429    0.000034911   -0.000105424
     18        7           0.000199993   -0.000030408   -0.000039863
     19        6          -0.000017415    0.000089587   -0.000041106
     20        7          -0.000138367   -0.000044942    0.000077114
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000036739   -0.000001326    0.000034470
     23        6          -0.000113038    0.000145959   -0.000156244
     24        6           0.000166195   -0.000008259    0.000023675
     25        7          -0.000046918   -0.000149276    0.000025508
     26        6           0.000059086    0.000068262    0.000153679
     27        7          -0.000084778    0.000033119    0.000074807
     28        1          -0.000004498   -0.000017363   -0.000002556
     29        1           0.000008187   -0.000006334    0.000011197
     30        1           0.000017432   -0.000027875   -0.000015834
     31        1           0.000004327   -0.000016716    0.000033625
     32        1          -0.000009562    0.000045132    0.000013165
     33        1           0.000023882   -0.000025480    0.000002972
     34        1           0.000017115   -0.000002934   -0.000001580
     35        1          -0.000011655    0.000026391   -0.000010784
     36        1           0.000008140   -0.000010634   -0.000031320
     37        1          -0.000002981   -0.000006676   -0.000006305
     38        1           0.000013427   -0.000005890    0.000005287
     39        1           0.000001542    0.000019676   -0.000006321
     40        1          -0.000004655    0.000033761    0.000016399
     41        1           0.000004378   -0.000027989    0.000012391
     42        1           0.000033705   -0.000067269    0.000015618
     43        1          -0.000012813   -0.000003854    0.000007970
     44        1          -0.000009359   -0.000001759    0.000001235
     45        1          -0.000003304   -0.000006136    0.000002602
     46        1           0.000004611   -0.000007167    0.000004170
     47        1           0.000007045   -0.000005980    0.000003947
     48        1          -0.000008861   -0.000017953    0.000000116
     49        1          -0.000025290    0.000003849   -0.000009875
     50        1          -0.000016889   -0.000050856   -0.000011172
     51        1          -0.000003229    0.000000195   -0.000001816
     52        1          -0.000001542    0.000006580    0.000001189
     53        1          -0.000008889    0.000011089   -0.000003693
     54        1          -0.000010615   -0.000005364   -0.000002621
     55        1          -0.000002962   -0.000001966    0.000007161
     56        1          -0.000021992    0.000011113    0.000037253
     57        1           0.000021526   -0.000006737   -0.000026387
     58        1          -0.000004187   -0.000021382   -0.000029223
     59        8           0.000236743    0.000455984   -0.000279958
     60        1           0.000192487   -0.000074720   -0.000055555
     61        1          -0.000532161   -0.000305551    0.000345021
     62        6          -0.000047082   -0.000032851   -0.000105918
     63        8          -0.000061123   -0.000031026    0.000177862
     64        7          -0.000002200    0.000007010    0.000019499
     65        6          -0.000024403    0.000016345   -0.000041885
     66        6           0.000113450    0.000137220   -0.000007783
     67        8           0.000070480   -0.000196985    0.000182365
     68        7          -0.000069870   -0.000040524    0.000068766
     69        1           0.000020353   -0.000014655   -0.000028144
     70        1          -0.000004155    0.000003777    0.000012883
     71        1           0.000008134    0.000007305    0.000002318
     72        1          -0.000034155    0.000036946   -0.000034441
     73        6           0.000055068   -0.000058008   -0.000050733
     74        1           0.000012145    0.000007015    0.000030052
     75        1          -0.000017658    0.000020797   -0.000023608
     76        1          -0.000011578    0.000007280    0.000012668
     77        6           0.000034873   -0.000009752   -0.000012988
     78        1          -0.000017385    0.000012486    0.000009702
     79        1           0.000014029   -0.000001054    0.000014191
     80        1          -0.000000350    0.000001951    0.000001180
     81       27          -0.000098384   -0.000121536   -0.000309284
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000532161 RMS     0.000091250

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000463965 RMS     0.000043217
 Search for a local minimum.
 Step number  21 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17   18   19   20   21
 DE= -1.15D-05 DEPred=-5.95D-06 R= 1.93D+00
 TightC=F SS=  1.41D+00  RLast= 4.62D-02 DXNew= 1.0693D+00 1.3859D-01
 Trust test= 1.93D+00 RLast= 4.62D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1
 ITU=  0
     Eigenvalues ---    0.00151   0.00212   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00280   0.00349   0.00424   0.00461
     Eigenvalues ---    0.00523   0.00535   0.00580   0.00726   0.00763
     Eigenvalues ---    0.00819   0.01002   0.01250   0.01267   0.01300
     Eigenvalues ---    0.01369   0.01389   0.01427   0.01457   0.01557
     Eigenvalues ---    0.01652   0.01755   0.01830   0.01837   0.01859
     Eigenvalues ---    0.01925   0.01945   0.01998   0.02056   0.02125
     Eigenvalues ---    0.02159   0.02167   0.02244   0.02263   0.02284
     Eigenvalues ---    0.02302   0.02358   0.02506   0.02632   0.02906
     Eigenvalues ---    0.02994   0.03277   0.03531   0.03848   0.04000
     Eigenvalues ---    0.04071   0.04120   0.04182   0.04589   0.04708
     Eigenvalues ---    0.04849   0.05199   0.05318   0.05348   0.05381
     Eigenvalues ---    0.05382   0.05393   0.05401   0.05432   0.05482
     Eigenvalues ---    0.05508   0.05509   0.05538   0.05582   0.05808
     Eigenvalues ---    0.06275   0.06729   0.06840   0.06894   0.07028
     Eigenvalues ---    0.07399   0.07466   0.07578   0.07675   0.08061
     Eigenvalues ---    0.08293   0.08702   0.09136   0.09272   0.09360
     Eigenvalues ---    0.09502   0.09617   0.10020   0.10219   0.10523
     Eigenvalues ---    0.10915   0.11714   0.12049   0.12360   0.12757
     Eigenvalues ---    0.12905   0.12973   0.13046   0.13917   0.14412
     Eigenvalues ---    0.15235   0.15807   0.15937   0.15963   0.15982
     Eigenvalues ---    0.15985   0.15989   0.15989   0.15989   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16004   0.16006   0.16012   0.16018
     Eigenvalues ---    0.16022   0.16032   0.16082   0.16124   0.16189
     Eigenvalues ---    0.16635   0.17248   0.18208   0.20474   0.21222
     Eigenvalues ---    0.21519   0.21750   0.21965   0.22153   0.22481
     Eigenvalues ---    0.22758   0.22876   0.22900   0.23106   0.23512
     Eigenvalues ---    0.23574   0.23886   0.24452   0.24466   0.24757
     Eigenvalues ---    0.24992   0.25109   0.26336   0.27229   0.27723
     Eigenvalues ---    0.27918   0.28000   0.28129   0.28188   0.29257
     Eigenvalues ---    0.29572   0.30577   0.31436   0.31577   0.31698
     Eigenvalues ---    0.32500   0.33595   0.33628   0.33643   0.33685
     Eigenvalues ---    0.33694   0.33755   0.33760   0.33770   0.33804
     Eigenvalues ---    0.33869   0.33977   0.33982   0.33989   0.34024
     Eigenvalues ---    0.34043   0.34058   0.34077   0.34094   0.34101
     Eigenvalues ---    0.34128   0.34165   0.34173   0.34175   0.34218
     Eigenvalues ---    0.34231   0.34258   0.34260   0.34283   0.34383
     Eigenvalues ---    0.34604   0.35107   0.35512   0.36053   0.36299
     Eigenvalues ---    0.36316   0.36335   0.36361   0.36367   0.39237
     Eigenvalues ---    0.39548   0.40074   0.42447   0.42568   0.42792
     Eigenvalues ---    0.45126   0.45163   0.45329   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45701   0.45835   0.48714   0.48898
     Eigenvalues ---    0.48984   0.49121   0.49470   0.54832   0.54987
     Eigenvalues ---    0.55564   0.55697   0.55791   0.71459   0.71555
     Eigenvalues ---    0.749091000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-2.21424399D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.55118   -0.14925   -0.73741    0.18324    0.15223
 Iteration  1 RMS(Cart)=  0.00344557 RMS(Int)=  0.00000865
 Iteration  2 RMS(Cart)=  0.00001334 RMS(Int)=  0.00000505
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000505
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00005   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00010   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00001   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00004   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00006   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00004   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00000   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00001   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00002   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93097   0.00005   0.00009   0.00008   0.00018   2.93115
    R2        2.07169   0.00000  -0.00003   0.00001  -0.00002   2.07167
    R3        2.07067  -0.00001   0.00000  -0.00002  -0.00002   2.07065
    R4        2.07662  -0.00002  -0.00002  -0.00003  -0.00005   2.07657
    R5        2.84320   0.00000   0.00010  -0.00007   0.00004   2.84324
    R6        2.06995   0.00000   0.00001  -0.00001   0.00000   2.06995
    R7        2.08004   0.00000   0.00002   0.00000   0.00002   2.08007
    R8        2.62343  -0.00001   0.00015  -0.00005   0.00011   2.62354
    R9        2.65167   0.00003  -0.00015   0.00005  -0.00010   2.65157
   R10        2.65493   0.00007  -0.00008   0.00009   0.00001   2.65495
   R11        2.03914   0.00001   0.00002  -0.00001   0.00001   2.03915
   R12        2.60165  -0.00004   0.00015  -0.00009   0.00006   2.60171
   R13        1.91137   0.00000   0.00000   0.00000   0.00001   1.91138
   R14        2.53089  -0.00001   0.00000   0.00001   0.00001   2.53090
   R15        2.03571   0.00000   0.00003  -0.00001   0.00002   2.03573
   R16        4.15793  -0.00004   0.00007  -0.00082  -0.00075   4.15718
   R17        2.91746   0.00004   0.00005   0.00010   0.00013   2.91760
   R18        2.07297   0.00001   0.00003   0.00001   0.00004   2.07302
   R19        2.07734   0.00000   0.00001  -0.00002  -0.00001   2.07733
   R20        2.07550  -0.00001   0.00003  -0.00003   0.00000   2.07550
   R21        2.92822  -0.00010  -0.00030  -0.00011  -0.00042   2.92780
   R22        2.07686  -0.00001  -0.00004  -0.00001  -0.00005   2.07681
   R23        2.07314   0.00000  -0.00001   0.00000  -0.00001   2.07313
   R24        2.87848   0.00005   0.00004   0.00002   0.00006   2.87854
   R25        2.07042   0.00002   0.00007   0.00000   0.00007   2.07049
   R26        2.07644   0.00001   0.00003   0.00002   0.00005   2.07649
   R27        2.39913  -0.00015  -0.00034  -0.00044  -0.00079   2.39834
   R28        2.54046   0.00005   0.00028   0.00040   0.00068   2.54115
   R29        4.27781   0.00010   0.00964   0.00991   0.01955   4.29736
   R30        2.36389  -0.00024  -0.00449  -0.00442  -0.00891   2.35498
   R31        2.91867  -0.00001  -0.00010   0.00003  -0.00007   2.91860
   R32        2.07134   0.00001   0.00002   0.00001   0.00003   2.07137
   R33        2.07049   0.00000  -0.00001   0.00000   0.00000   2.07048
   R34        2.07380   0.00000   0.00000   0.00000   0.00001   2.07380
   R35        2.84792   0.00000   0.00001   0.00004   0.00005   2.84797
   R36        2.07938   0.00000   0.00000  -0.00001  -0.00001   2.07937
   R37        2.08028   0.00000   0.00002  -0.00001   0.00001   2.08028
   R38        2.62027  -0.00008  -0.00014  -0.00006  -0.00020   2.62007
   R39        2.65555   0.00013   0.00007   0.00016   0.00023   2.65578
   R40        2.65391  -0.00001   0.00032  -0.00004   0.00028   2.65419
   R41        2.03353   0.00001   0.00000   0.00001   0.00001   2.03354
   R42        2.59528  -0.00005  -0.00007  -0.00004  -0.00011   2.59516
   R43        1.91266   0.00000   0.00000   0.00000   0.00000   1.91266
   R44        2.53238   0.00004  -0.00004   0.00005   0.00002   2.53240
   R45        2.03581   0.00002  -0.00001   0.00003   0.00002   2.03582
   R46        3.77414  -0.00004  -0.00099  -0.00028  -0.00128   3.77287
   R47        2.91837   0.00000  -0.00013   0.00000  -0.00013   2.91824
   R48        2.07272   0.00000   0.00003   0.00000   0.00003   2.07275
   R49        2.07219   0.00000   0.00004   0.00000   0.00004   2.07223
   R50        2.07078   0.00000  -0.00001   0.00000  -0.00001   2.07077
   R51        2.84461   0.00001   0.00000   0.00001   0.00001   2.84462
   R52        2.07819   0.00000   0.00000   0.00000  -0.00001   2.07818
   R53        2.07857  -0.00001   0.00002  -0.00001   0.00001   2.07857
   R54        2.62161  -0.00011  -0.00017  -0.00009  -0.00026   2.62135
   R55        2.64996   0.00012   0.00015   0.00014   0.00028   2.65024
   R56        2.64612   0.00006   0.00024   0.00005   0.00030   2.64642
   R57        2.03313  -0.00001  -0.00007   0.00001  -0.00006   2.03307
   R58        2.59795  -0.00007  -0.00006  -0.00008  -0.00014   2.59782
   R59        1.91256  -0.00001  -0.00001   0.00000  -0.00001   1.91254
   R60        2.52900   0.00006   0.00004   0.00005   0.00008   2.52908
   R61        2.03426   0.00001   0.00001   0.00000   0.00002   2.03428
   R62        3.70756   0.00008   0.00032   0.00041   0.00073   3.70829
   R63        1.85445  -0.00004  -0.00019  -0.00022  -0.00041   1.85404
   R64        2.21731   0.00046   0.00346   0.00378   0.00724   2.22455
   R65        3.62231  -0.00001  -0.00101  -0.00026  -0.00126   3.62106
   R66        2.38916  -0.00003  -0.00001  -0.00001  -0.00001   2.38915
   R67        2.59302  -0.00005  -0.00004   0.00009   0.00004   2.59305
   R68        2.86985   0.00003   0.00015   0.00002   0.00017   2.87002
   R69        4.79314  -0.00009   0.00360   0.00675   0.01036   4.80351
   R70        2.76916  -0.00001  -0.00016  -0.00007  -0.00024   2.76893
   R71        1.91386   0.00000   0.00001   0.00000   0.00001   1.91387
   R72        2.89773   0.00004   0.00005   0.00008   0.00013   2.89785
   R73        2.07315   0.00000  -0.00006  -0.00004  -0.00010   2.07305
   R74        2.07015  -0.00001   0.00002   0.00001   0.00003   2.07018
   R75        2.41985  -0.00006  -0.00006  -0.00004  -0.00010   2.41975
   R76        2.54656   0.00006  -0.00002   0.00006   0.00004   2.54660
   R77        3.97031   0.00017   0.00136   0.00091   0.00229   3.97260
   R78        1.91759   0.00000   0.00000   0.00001   0.00000   1.91759
   R79        2.78804  -0.00005  -0.00025   0.00002  -0.00023   2.78781
   R80        2.06855   0.00001   0.00008   0.00001   0.00009   2.06864
   R81        2.06260   0.00000  -0.00002  -0.00001  -0.00003   2.06257
   R82        2.07118   0.00001  -0.00007   0.00001  -0.00006   2.07112
   R83        2.07217  -0.00001  -0.00002  -0.00003  -0.00005   2.07212
   R84        2.06867   0.00001   0.00003   0.00003   0.00007   2.06874
   R85        2.06941   0.00000   0.00000  -0.00001  -0.00001   2.06940
    A1        1.92450  -0.00001  -0.00005  -0.00002  -0.00008   1.92442
    A2        1.93509   0.00000   0.00002   0.00000   0.00001   1.93510
    A3        1.95310  -0.00004  -0.00010  -0.00015  -0.00025   1.95285
    A4        1.88852   0.00001   0.00004   0.00004   0.00009   1.88861
    A5        1.87323   0.00003   0.00011   0.00015   0.00026   1.87349
    A6        1.88704   0.00001  -0.00001   0.00000  -0.00001   1.88703
    A7        1.98884  -0.00004   0.00032  -0.00024   0.00008   1.98892
    A8        1.90800   0.00001   0.00009   0.00007   0.00016   1.90816
    A9        1.90548  -0.00001  -0.00026  -0.00006  -0.00032   1.90516
   A10        1.88114   0.00002  -0.00010   0.00017   0.00007   1.88121
   A11        1.91946   0.00003  -0.00002   0.00005   0.00002   1.91949
   A12        1.85614  -0.00001  -0.00005   0.00003  -0.00002   1.85612
   A13        2.30757   0.00013  -0.00030   0.00033   0.00004   2.30760
   A14        2.14504  -0.00011   0.00033  -0.00032   0.00001   2.14505
   A15        1.83057  -0.00002  -0.00004  -0.00001  -0.00005   1.83053
   A16        1.91982  -0.00001  -0.00003  -0.00002  -0.00005   1.91977
   A17        2.24429   0.00003   0.00007   0.00005   0.00011   2.24441
   A18        2.11874  -0.00002  -0.00003   0.00000  -0.00003   2.11871
   A19        1.89329   0.00004   0.00010   0.00004   0.00014   1.89343
   A20        2.19207  -0.00001   0.00001   0.00003   0.00003   2.19210
   A21        2.19770  -0.00003  -0.00011  -0.00006  -0.00017   2.19753
   A22        1.92566  -0.00001  -0.00014  -0.00001  -0.00015   1.92551
   A23        2.15834   0.00000   0.00011  -0.00005   0.00006   2.15840
   A24        2.19919   0.00002   0.00003   0.00006   0.00009   2.19927
   A25        1.85543   0.00000   0.00011   0.00000   0.00010   1.85554
   A26        2.24223  -0.00021   0.00014  -0.00054  -0.00039   2.24184
   A27        2.18464   0.00021  -0.00018   0.00056   0.00037   2.18501
   A28        1.93877  -0.00005  -0.00009  -0.00011  -0.00020   1.93857
   A29        1.93507  -0.00001  -0.00008  -0.00002  -0.00010   1.93496
   A30        1.93230   0.00002   0.00032   0.00001   0.00033   1.93263
   A31        1.88880   0.00002   0.00000   0.00003   0.00003   1.88883
   A32        1.88472   0.00001  -0.00011   0.00002  -0.00009   1.88463
   A33        1.88222   0.00000  -0.00005   0.00008   0.00002   1.88224
   A34        1.96948  -0.00009  -0.00065  -0.00015  -0.00080   1.96868
   A35        1.91457   0.00002   0.00011   0.00003   0.00013   1.91471
   A36        1.91219   0.00000   0.00002  -0.00007  -0.00005   1.91214
   A37        1.89903   0.00003   0.00025   0.00007   0.00032   1.89934
   A38        1.89194   0.00005   0.00032   0.00014   0.00046   1.89240
   A39        1.87409  -0.00002  -0.00002  -0.00001  -0.00003   1.87406
   A40        1.93492   0.00001  -0.00004  -0.00021  -0.00024   1.93468
   A41        1.93938   0.00001  -0.00002  -0.00006  -0.00008   1.93930
   A42        1.90499   0.00005   0.00070   0.00026   0.00096   1.90595
   A43        1.90419  -0.00001  -0.00035  -0.00001  -0.00036   1.90384
   A44        1.89100  -0.00003  -0.00002   0.00006   0.00005   1.89104
   A45        1.88814  -0.00002  -0.00028  -0.00004  -0.00032   1.88781
   A46        2.12003   0.00002   0.00045   0.00036   0.00081   2.12084
   A47        2.03067  -0.00004  -0.00066  -0.00032  -0.00098   2.02969
   A48        2.13172   0.00002   0.00015   0.00000   0.00015   2.13187
   A49        1.79471   0.00006  -0.00121  -0.00081  -0.00203   1.79269
   A50        1.87051  -0.00001   0.00139   0.00102   0.00241   1.87292
   A51        1.93813   0.00001   0.00008   0.00001   0.00009   1.93822
   A52        1.92121   0.00001  -0.00002   0.00007   0.00005   1.92126
   A53        1.94235   0.00000   0.00001  -0.00001   0.00000   1.94236
   A54        1.88960  -0.00001   0.00004  -0.00004   0.00001   1.88961
   A55        1.89047  -0.00001  -0.00016  -0.00002  -0.00018   1.89029
   A56        1.88024   0.00000   0.00004  -0.00002   0.00003   1.88027
   A57        1.98071  -0.00003   0.00022  -0.00004   0.00018   1.98090
   A58        1.89993   0.00002   0.00007   0.00004   0.00010   1.90003
   A59        1.90667   0.00001  -0.00002   0.00001  -0.00001   1.90666
   A60        1.90147   0.00000  -0.00012  -0.00002  -0.00014   1.90133
   A61        1.91428   0.00000  -0.00022   0.00000  -0.00022   1.91407
   A62        1.85663   0.00000   0.00007   0.00001   0.00008   1.85670
   A63        2.32038   0.00008   0.00068   0.00015   0.00083   2.32121
   A64        2.13527  -0.00008  -0.00072  -0.00012  -0.00084   2.13443
   A65        1.82738   0.00000   0.00005  -0.00003   0.00002   1.82740
   A66        1.91352   0.00002  -0.00007   0.00009   0.00001   1.91353
   A67        2.25204   0.00000   0.00019   0.00003   0.00022   2.25226
   A68        2.11697  -0.00002  -0.00014  -0.00009  -0.00023   2.11674
   A69        1.90457  -0.00004   0.00003  -0.00005  -0.00002   1.90454
   A70        2.18868   0.00000   0.00002  -0.00007  -0.00005   2.18863
   A71        2.18922   0.00004  -0.00007   0.00011   0.00004   2.18926
   A72        1.91048   0.00002   0.00001   0.00005   0.00006   1.91054
   A73        2.19300   0.00001  -0.00003   0.00012   0.00009   2.19310
   A74        2.17846  -0.00003   0.00002  -0.00016  -0.00014   2.17832
   A75        1.86878  -0.00001  -0.00001  -0.00006  -0.00007   1.86871
   A76        2.19812   0.00003  -0.00155   0.00006  -0.00149   2.19663
   A77        2.19215  -0.00002   0.00164   0.00002   0.00166   2.19381
   A78        1.94247   0.00000   0.00000  -0.00002  -0.00002   1.94244
   A79        1.94005   0.00000   0.00006   0.00001   0.00007   1.94012
   A80        1.92564   0.00002   0.00014   0.00004   0.00019   1.92583
   A81        1.88948   0.00000  -0.00016   0.00001  -0.00015   1.88932
   A82        1.87659  -0.00001   0.00002  -0.00002   0.00000   1.87659
   A83        1.88746  -0.00001  -0.00006  -0.00003  -0.00010   1.88736
   A84        1.96294  -0.00003   0.00009  -0.00007   0.00002   1.96297
   A85        1.90691   0.00002   0.00014   0.00001   0.00015   1.90706
   A86        1.90591   0.00000  -0.00004   0.00003  -0.00001   1.90590
   A87        1.91046   0.00000  -0.00008  -0.00001  -0.00009   1.91037
   A88        1.91885   0.00001  -0.00016   0.00001  -0.00015   1.91870
   A89        1.85564   0.00000   0.00005   0.00003   0.00008   1.85572
   A90        2.30515   0.00004   0.00052   0.00007   0.00059   2.30574
   A91        2.14944  -0.00004  -0.00055  -0.00003  -0.00058   2.14886
   A92        1.82859   0.00000   0.00003  -0.00004   0.00000   1.82859
   A93        1.91410   0.00002  -0.00002   0.00006   0.00004   1.91414
   A94        2.25036  -0.00001   0.00008  -0.00003   0.00005   2.25040
   A95        2.11870  -0.00001  -0.00006  -0.00003  -0.00009   2.11861
   A96        1.90135   0.00000   0.00001  -0.00001   0.00000   1.90135
   A97        2.19118  -0.00001   0.00005  -0.00005   0.00000   2.19118
   A98        2.19041   0.00001  -0.00002   0.00004   0.00002   2.19043
   A99        1.91212   0.00000   0.00000   0.00004   0.00004   1.91216
   A100       2.19017   0.00002  -0.00006   0.00011   0.00005   2.19022
   A101       2.18051  -0.00002   0.00010  -0.00013  -0.00003   2.18049
   A102       1.86858  -0.00002  -0.00002  -0.00006  -0.00008   1.86850
   A103       2.25318   0.00001  -0.00060   0.00003  -0.00057   2.25260
   A104       2.15821   0.00001   0.00039   0.00002   0.00040   2.15861
   A105       1.78948   0.00002   0.00071   0.00119   0.00188   1.79136
   A106       2.06848   0.00005   0.00023  -0.00066  -0.00045   2.06803
   A107       2.19329  -0.00004   0.00229   0.00087   0.00315   2.19644
   A108       2.02169  -0.00003  -0.00203  -0.00279  -0.00481   2.01688
   A109       2.12434  -0.00006   0.00054   0.00000   0.00056   2.12490
   A110       2.12420   0.00002  -0.00029   0.00004  -0.00026   2.12394
   A111       2.03453   0.00003  -0.00025  -0.00003  -0.00029   2.03424
   A112       2.20150   0.00012  -0.00260  -0.00223  -0.00482   2.19668
   A113       2.13750  -0.00005   0.00057  -0.00002   0.00057   2.13807
   A114       2.07468   0.00002  -0.00041   0.00002  -0.00040   2.07428
   A115       2.06977   0.00003  -0.00015   0.00007  -0.00009   2.06968
   A116       1.97871  -0.00002  -0.00041  -0.00031  -0.00071   1.97800
   A117       1.90506  -0.00001   0.00002  -0.00004  -0.00002   1.90504
   A118       1.90448   0.00001   0.00008   0.00013   0.00020   1.90468
   A119       1.82637   0.00004   0.00027   0.00029   0.00056   1.82693
   A120       1.94279  -0.00001   0.00009  -0.00007   0.00002   1.94281
   A121       1.90383  -0.00001  -0.00004   0.00001  -0.00003   1.90380
   A122       2.10951   0.00009  -0.00006  -0.00003  -0.00008   2.10943
   A123       2.04078  -0.00003   0.00010   0.00004   0.00013   2.04091
   A124       2.13219  -0.00005  -0.00003  -0.00002  -0.00005   2.13214
   A125       2.13131  -0.00016  -0.00117  -0.00120  -0.00238   2.12893
   A126       2.06159   0.00001   0.00003  -0.00004  -0.00001   2.06158
   A127       2.16178  -0.00002   0.00004   0.00002   0.00006   2.16184
   A128       2.04257   0.00002   0.00010   0.00006   0.00016   2.04272
   A129       1.91492   0.00003   0.00045   0.00009   0.00054   1.91546
   A130       1.89760  -0.00002  -0.00041  -0.00008  -0.00048   1.89712
   A131       1.90374   0.00002   0.00028   0.00012   0.00040   1.90414
   A132       1.91424   0.00000  -0.00004  -0.00007  -0.00011   1.91413
   A133       1.92896  -0.00001  -0.00001   0.00009   0.00008   1.92903
   A134       1.90404  -0.00002  -0.00029  -0.00015  -0.00044   1.90360
   A135       1.90446  -0.00002  -0.00010  -0.00008  -0.00018   1.90428
   A136       1.90556   0.00001  -0.00004  -0.00001  -0.00004   1.90552
   A137       1.97700   0.00000   0.00016   0.00000   0.00017   1.97717
   A138       1.87555   0.00000   0.00000  -0.00002  -0.00002   1.87553
   A139       1.89346   0.00001   0.00006   0.00011   0.00017   1.89363
   A140       1.90515  -0.00001  -0.00010  -0.00001  -0.00011   1.90504
   A141       1.69789  -0.00004   0.00134   0.00018   0.00153   1.69942
   A142       1.55240  -0.00010  -0.00018  -0.00020  -0.00038   1.55202
   A143       1.66989   0.00008  -0.00113   0.00091  -0.00021   1.66968
   A144       1.60309   0.00002  -0.00082   0.00050  -0.00033   1.60276
   A145       1.67278   0.00004   0.00020   0.00002   0.00022   1.67301
   A146       1.54847  -0.00006   0.00029  -0.00027   0.00003   1.54850
   A147       1.49880   0.00005  -0.00173  -0.00042  -0.00215   1.49665
   A148       1.44795   0.00006  -0.00005  -0.00014  -0.00020   1.44775
   A149       1.57639  -0.00005  -0.00073  -0.00025  -0.00097   1.57542
   A150       1.60883  -0.00004   0.00138  -0.00054   0.00084   1.60967
   A151       1.47254   0.00007   0.00035   0.00035   0.00069   1.47323
   A152       1.49955  -0.00003   0.00116  -0.00025   0.00093   1.50048
   A153       3.17600   0.00004   0.00112  -0.00002   0.00111   3.17711
   A154       3.19669   0.00001  -0.00039  -0.00023  -0.00063   3.19606
   A155       3.30098  -0.00002   0.00052   0.00068   0.00120   3.30218
   A156       3.22229  -0.00002  -0.00131   0.00071  -0.00059   3.22170
   A157       3.33122   0.00006  -0.00142  -0.00133  -0.00276   3.32846
   A158       3.00477  -0.00003  -0.00029  -0.00037  -0.00067   3.00410
   A159       3.03612   0.00003   0.00054   0.00027   0.00081   3.03693
   A160       3.23216  -0.00003   0.00047  -0.00015   0.00032   3.23248
    D1        3.11055   0.00001   0.00011   0.00037   0.00049   3.11103
    D2        1.00474  -0.00001  -0.00004   0.00026   0.00022   1.00496
    D3       -1.01913   0.00000   0.00011   0.00022   0.00033  -1.01880
    D4        1.01938   0.00000   0.00008   0.00034   0.00042   1.01980
    D5       -1.08643  -0.00001  -0.00007   0.00023   0.00016  -1.08627
    D6       -3.11030   0.00000   0.00008   0.00019   0.00027  -3.11003
    D7       -1.08900   0.00001   0.00015   0.00045   0.00060  -1.08840
    D8        3.08838   0.00000   0.00000   0.00034   0.00033   3.08871
    D9        1.06451   0.00001   0.00015   0.00029   0.00044   1.06495
   D10       -2.15158   0.00003  -0.00026   0.00350   0.00323  -2.14835
   D11        0.99474   0.00000  -0.00003   0.00213   0.00209   0.99683
   D12       -0.03081   0.00003  -0.00001   0.00355   0.00354  -0.02728
   D13        3.11550   0.00001   0.00022   0.00218   0.00240   3.11791
   D14        1.98571   0.00005  -0.00014   0.00371   0.00357   1.98928
   D15       -1.15116   0.00003   0.00009   0.00234   0.00244  -1.14872
   D16       -3.13727   0.00001   0.00018   0.00012   0.00030  -3.13697
   D17        0.03195  -0.00002   0.00001  -0.00099  -0.00097   0.03098
   D18        0.00022   0.00003  -0.00002   0.00131   0.00128   0.00150
   D19       -3.11375   0.00000  -0.00019   0.00020   0.00001  -3.11374
   D20        3.13874   0.00000  -0.00034   0.00032  -0.00002   3.13873
   D21       -0.01944   0.00001  -0.00051   0.00065   0.00014  -0.01930
   D22        0.00077  -0.00002  -0.00016  -0.00073  -0.00089  -0.00011
   D23        3.12577  -0.00001  -0.00033  -0.00039  -0.00073   3.12504
   D24       -0.00114  -0.00002   0.00020  -0.00141  -0.00121  -0.00235
   D25        3.09661  -0.00002   0.00177  -0.00076   0.00100   3.09761
   D26        3.11515   0.00001   0.00035  -0.00039  -0.00004   3.11511
   D27       -0.07028   0.00001   0.00192   0.00026   0.00217  -0.06811
   D28       -0.00155   0.00001   0.00030  -0.00013   0.00016  -0.00138
   D29        3.14125   0.00000   0.00001   0.00004   0.00005   3.14130
   D30       -3.12648   0.00000   0.00047  -0.00047   0.00000  -3.12648
   D31        0.01631  -0.00001   0.00019  -0.00029  -0.00011   0.01621
   D32        0.00163   0.00001  -0.00030   0.00093   0.00063   0.00226
   D33       -3.09797   0.00001  -0.00180   0.00034  -0.00147  -3.09944
   D34       -3.14119   0.00002  -0.00001   0.00075   0.00074  -3.14045
   D35        0.04239   0.00002  -0.00151   0.00016  -0.00136   0.04103
   D36        2.00716  -0.00001   0.00045  -0.00213  -0.00168   2.00549
   D37       -2.60475   0.00001   0.00063  -0.00214  -0.00151  -2.60626
   D38        0.44628   0.00004   0.00016  -0.00199  -0.00183   0.44445
   D39       -1.02895  -0.00004  -0.00009  -0.00241  -0.00249  -1.03144
   D40       -1.18591  -0.00001   0.00229  -0.00139   0.00091  -1.18500
   D41        0.48536   0.00001   0.00247  -0.00139   0.00108   0.48644
   D42       -2.74680   0.00004   0.00200  -0.00124   0.00076  -2.74604
   D43        2.06116  -0.00004   0.00176  -0.00166   0.00010   2.06126
   D44        1.06514   0.00000   0.00023   0.00010   0.00033   1.06547
   D45       -3.09765   0.00000   0.00018   0.00011   0.00029  -3.09736
   D46       -1.04452   0.00000   0.00023   0.00007   0.00031  -1.04421
   D47       -1.03577   0.00001   0.00034   0.00015   0.00049  -1.03529
   D48        1.08462   0.00001   0.00029   0.00016   0.00044   1.08507
   D49        3.13776   0.00000   0.00034   0.00012   0.00046   3.13822
   D50       -3.12412   0.00000   0.00024   0.00006   0.00031  -3.12382
   D51       -1.00373   0.00000   0.00020   0.00007   0.00027  -1.00346
   D52        1.04940  -0.00001   0.00025   0.00004   0.00028   1.04969
   D53       -1.05872   0.00001   0.00010   0.00023   0.00033  -1.05839
   D54        1.06201   0.00000  -0.00038   0.00004  -0.00034   1.06166
   D55       -3.14035   0.00001  -0.00030   0.00012  -0.00018  -3.14054
   D56        3.09529   0.00001   0.00022   0.00025   0.00046   3.09575
   D57       -1.06717   0.00001  -0.00026   0.00005  -0.00021  -1.06738
   D58        1.01366   0.00001  -0.00018   0.00014  -0.00005   1.01361
   D59        1.06244  -0.00002  -0.00007   0.00014   0.00007   1.06251
   D60       -3.10002  -0.00002  -0.00055  -0.00005  -0.00060  -3.10062
   D61       -1.01919  -0.00001  -0.00047   0.00003  -0.00044  -1.01963
   D62       -0.91994   0.00000   0.00042  -0.00200  -0.00158  -0.92151
   D63        2.18053  -0.00001  -0.00119  -0.00092  -0.00211   2.17842
   D64       -3.06121   0.00000   0.00071  -0.00178  -0.00108  -3.06228
   D65        0.03926  -0.00002  -0.00091  -0.00070  -0.00161   0.03765
   D66        1.17009   0.00005   0.00125  -0.00176  -0.00052   1.16957
   D67       -2.01263   0.00004  -0.00037  -0.00069  -0.00105  -2.01368
   D68        2.98775  -0.00002  -0.00107   0.00031  -0.00075   2.98700
   D69       -0.11033   0.00000   0.00066  -0.00083  -0.00015  -0.11048
   D70       -3.00083   0.00002   0.00268   0.00046   0.00313  -2.99770
   D71        0.09934   0.00001   0.00106   0.00155   0.00260   0.10194
   D72        0.06876  -0.00002  -0.00300  -0.00114  -0.00414   0.06463
   D73       -0.04205  -0.00001  -0.00244  -0.00203  -0.00449  -0.04655
   D74        2.33581   0.00007   0.00218  -0.00017   0.00202   2.33783
   D75       -1.03360   0.00000   0.00006  -0.00006   0.00000  -1.03359
   D76        1.08698   0.00000   0.00011  -0.00009   0.00002   1.08700
   D77        3.10761   0.00001   0.00021  -0.00004   0.00016   3.10778
   D78       -3.12593   0.00000  -0.00003  -0.00007  -0.00010  -3.12603
   D79       -1.00535   0.00000   0.00001  -0.00010  -0.00008  -1.00543
   D80        1.01528   0.00001   0.00011  -0.00005   0.00006   1.01535
   D81        1.07392   0.00000  -0.00008  -0.00009  -0.00017   1.07375
   D82       -3.08869  -0.00001  -0.00004  -0.00012  -0.00015  -3.08884
   D83       -1.06805   0.00000   0.00006  -0.00007  -0.00001  -1.06806
   D84       -0.23066   0.00001  -0.00183  -0.00034  -0.00218  -0.23284
   D85        2.88921   0.00001  -0.00110  -0.00074  -0.00183   2.88737
   D86       -2.35038   0.00000  -0.00198  -0.00035  -0.00233  -2.35271
   D87        0.76949   0.00001  -0.00125  -0.00074  -0.00198   0.76751
   D88        1.90710   0.00000  -0.00187  -0.00035  -0.00222   1.90488
   D89       -1.25621   0.00001  -0.00114  -0.00074  -0.00188  -1.25809
   D90        3.11674   0.00001   0.00013   0.00071   0.00084   3.11758
   D91        0.01433   0.00000   0.00073  -0.00004   0.00070   0.01503
   D92       -0.00588   0.00001  -0.00050   0.00105   0.00055  -0.00533
   D93       -3.10829   0.00000   0.00010   0.00030   0.00041  -3.10789
   D94       -3.11597   0.00000  -0.00019  -0.00003  -0.00022  -3.11619
   D95       -0.01346  -0.00002  -0.00065  -0.00039  -0.00104  -0.01450
   D96        0.00919   0.00000   0.00038  -0.00032   0.00005   0.00924
   D97        3.11170  -0.00001  -0.00008  -0.00069  -0.00077   3.11093
   D98        0.00044  -0.00002   0.00045  -0.00141  -0.00096  -0.00052
   D99       -2.91646  -0.00002  -0.00018  -0.00153  -0.00171  -2.91817
   D100       3.10642  -0.00001  -0.00009  -0.00073  -0.00082   3.10560
   D101       0.18952  -0.00002  -0.00072  -0.00085  -0.00157   0.18795
   D102      -0.00936  -0.00001  -0.00011  -0.00055  -0.00066  -0.01002
   D103       3.08057  -0.00002  -0.00012  -0.00026  -0.00037   3.08019
   D104      -3.11185   0.00000   0.00035  -0.00018   0.00016  -3.11169
   D105      -0.02192   0.00000   0.00034   0.00011   0.00045  -0.02148
   D106       0.00546   0.00002  -0.00020   0.00119   0.00098   0.00644
   D107       2.92334   0.00003  -0.00010   0.00131   0.00121   2.92455
   D108      -3.08500   0.00002  -0.00019   0.00088   0.00069  -3.08431
   D109      -0.16712   0.00004  -0.00009   0.00101   0.00092  -0.16620
   D110      -0.50523  -0.00004   0.00028  -0.00126  -0.00098  -0.50621
   D111      -2.07046   0.00006   0.00030  -0.00108  -0.00078  -2.07124
   D112       1.16263   0.00003  -0.00084  -0.00038  -0.00121   1.16142
   D113       2.77319  -0.00001   0.00057  -0.00089  -0.00031   2.77287
   D114       2.90141  -0.00005  -0.00015  -0.00139  -0.00155   2.89987
   D115       1.33618   0.00005  -0.00013  -0.00121  -0.00134   1.33484
   D116      -1.71392   0.00002  -0.00127  -0.00051  -0.00177  -1.71569
   D117      -0.10336  -0.00002   0.00013  -0.00102  -0.00088  -0.10424
   D118      -1.05208   0.00000   0.00065   0.00007   0.00073  -1.05135
   D119       3.10596   0.00001   0.00060   0.00012   0.00072   3.10668
   D120       1.08305   0.00000   0.00048   0.00006   0.00054   1.08359
   D121       1.05556   0.00000   0.00049   0.00008   0.00057   1.05613
   D122      -1.06959   0.00000   0.00043   0.00013   0.00056  -1.06903
   D123      -3.09250   0.00000   0.00031   0.00008   0.00039  -3.09211
   D124      -3.13382   0.00000   0.00054   0.00008   0.00062  -3.13320
   D125       1.02422   0.00001   0.00048   0.00013   0.00061   1.02482
   D126      -0.99869   0.00000   0.00036   0.00007   0.00043  -0.99826
   D127       0.49980  -0.00001  -0.00090  -0.00138  -0.00228   0.49752
   D128      -2.64098  -0.00001  -0.00170  -0.00158  -0.00328  -2.64426
   D129       2.62294   0.00000  -0.00072  -0.00142  -0.00214   2.62080
   D130      -0.51785  -0.00001  -0.00152  -0.00162  -0.00313  -0.52098
   D131      -1.62799   0.00000  -0.00080  -0.00138  -0.00218  -1.63017
   D132       1.51441  -0.00001  -0.00159  -0.00158  -0.00318   1.51123
   D133      -3.13379   0.00001  -0.00078   0.00055  -0.00023  -3.13402
   D134      -0.00014  -0.00001  -0.00054  -0.00022  -0.00076  -0.00090
   D135       0.00711   0.00001  -0.00009   0.00072   0.00063   0.00774
   D136       3.14075  -0.00001   0.00015  -0.00005   0.00010   3.14085
   D137       3.13373  -0.00002   0.00079  -0.00111  -0.00033   3.13340
   D138       0.01448  -0.00002  -0.00076  -0.00042  -0.00117   0.01331
   D139      -0.00724  -0.00002   0.00017  -0.00127  -0.00109  -0.00834
   D140      -3.12649  -0.00002  -0.00137  -0.00057  -0.00194  -3.12843
   D141      -0.00441   0.00000  -0.00003   0.00009   0.00006  -0.00434
   D142       3.05221   0.00001  -0.00302  -0.00009  -0.00310   3.04911
   D143      -3.13876   0.00002  -0.00025   0.00079   0.00055  -3.13821
   D144      -0.08214   0.00003  -0.00324   0.00062  -0.00262  -0.08476
   D145       0.00483   0.00002  -0.00020   0.00139   0.00119   0.00601
   D146      -3.10842  -0.00001  -0.00153   0.00052  -0.00101  -3.10942
   D147       3.12408   0.00002   0.00134   0.00069   0.00203   3.12611
   D148       0.01084  -0.00001   0.00001  -0.00018  -0.00016   0.01068
   D149      -0.00030  -0.00002   0.00014  -0.00091  -0.00077  -0.00106
   D150      -3.06267  -0.00002   0.00298  -0.00074   0.00224  -3.06043
   D151       3.11314   0.00002   0.00145  -0.00004   0.00141   3.11455
   D152       0.05076   0.00001   0.00430   0.00013   0.00442   0.05518
   D153      -1.53571   0.00001   0.00030   0.00001   0.00030  -1.53541
   D154       0.16097  -0.00004   0.00163   0.00017   0.00180   0.16277
   D155       1.64617   0.00002  -0.00016  -0.00027  -0.00044   1.64573
   D156      -3.13870  -0.00001   0.00111  -0.00049   0.00062  -3.13809
   D157       1.50825   0.00002  -0.00316  -0.00020  -0.00336   1.50488
   D158      -3.07826  -0.00003  -0.00183  -0.00004  -0.00187  -3.08012
   D159      -1.59306   0.00003  -0.00362  -0.00048  -0.00410  -1.59716
   D160      -0.09474   0.00000  -0.00236  -0.00070  -0.00305  -0.09779
   D161       0.00078   0.00001   0.00207   0.00160   0.00365   0.00442
   D162      -2.49813  -0.00001  -0.00263  -0.00048  -0.00313  -2.50126
   D163       1.68931   0.00002   0.00584   0.00434   0.01019   1.69950
   D164      -0.00700   0.00007   0.00445   0.00420   0.00865   0.00165
   D165      -1.50488   0.00002   0.00620   0.00461   0.01083  -1.49405
   D166      -3.00027   0.00004   0.00515   0.00479   0.00994  -2.99033
   D167      -0.64825  -0.00005   0.00088   0.00184   0.00270  -0.64555
   D168      -2.34457   0.00000  -0.00051   0.00169   0.00117  -2.34340
   D169       2.44074  -0.00005   0.00124   0.00210   0.00334   2.44408
   D170       0.94535  -0.00003   0.00019   0.00228   0.00246   0.94781
   D171       0.83865  -0.00001  -0.00028   0.00151   0.00125   0.83990
   D172      -2.31982   0.00000  -0.00036   0.00220   0.00186  -2.31797
   D173       0.08910   0.00001  -0.00044  -0.00147  -0.00189   0.08721
   D174      -3.10669   0.00002  -0.00022   0.00013  -0.00009  -3.10678
   D175      -3.03643   0.00000  -0.00035  -0.00213  -0.00247  -3.03890
   D176       0.05096   0.00000  -0.00014  -0.00053  -0.00067   0.05029
   D177      -1.16864   0.00000   0.00243   0.00140   0.00383  -1.16481
   D178       0.87656   0.00000   0.00236   0.00133   0.00369   0.88025
   D179       3.00342   0.00000   0.00232   0.00131   0.00363   3.00704
   D180       1.95689   0.00001   0.00236   0.00206   0.00442   1.96131
   D181      -2.28109   0.00001   0.00229   0.00199   0.00428  -2.27681
   D182      -0.15423   0.00001   0.00224   0.00197   0.00421  -0.15002
   D183       3.08341   0.00004   0.00023  -0.00049  -0.00027   3.08314
   D184       1.40062   0.00001  -0.00022  -0.00058  -0.00080   1.39982
   D185      -1.65412  -0.00002   0.00036  -0.00074  -0.00039  -1.65451
   D186      -0.18464   0.00006   0.00066  -0.00036   0.00029  -0.18435
   D187      -1.53647  -0.00001  -0.00181  -0.00118  -0.00298  -1.53945
   D188       0.49172   0.00002  -0.00170  -0.00103  -0.00272   0.48900
   D189       2.57078   0.00001  -0.00169  -0.00096  -0.00265   2.56813
   D190       1.65918  -0.00001  -0.00201  -0.00277  -0.00477   1.65441
   D191      -2.59581   0.00002  -0.00190  -0.00262  -0.00451  -2.60032
   D192      -0.51676   0.00001  -0.00189  -0.00255  -0.00444  -0.52120
   D193       0.87528   0.00002   0.00017  -0.00027  -0.00009   0.87519
   D194      -2.30597   0.00001   0.00037  -0.00059  -0.00021  -2.30619
   D195      -1.19881   0.00002   0.00019  -0.00024  -0.00004  -1.19885
   D196       1.90312   0.00001   0.00039  -0.00056  -0.00017   1.90296
   D197       3.03036   0.00000   0.00003  -0.00038  -0.00034   3.03002
   D198      -0.15089  -0.00001   0.00024  -0.00071  -0.00047  -0.15136
   D199       0.87037   0.00000  -0.00059   0.00173   0.00114   0.87151
   D200      -2.22945   0.00001  -0.00081   0.00207   0.00127  -2.22818
   D201       0.00308  -0.00002  -0.00073  -0.00046  -0.00119   0.00189
   D202      -2.93373  -0.00002  -0.00173  -0.00073  -0.00246  -2.93618
   D203       3.10446  -0.00002  -0.00053  -0.00079  -0.00132   3.10314
   D204       0.16765  -0.00002  -0.00152  -0.00107  -0.00259   0.16507
   D205       2.17755   0.00003   0.00027  -0.00064  -0.00038   2.17717
   D206      -2.55306  -0.00007   0.00006  -0.00085  -0.00080  -2.55386
   D207       0.51033  -0.00005   0.00132  -0.00152  -0.00022   0.51011
   D208      -1.10583   0.00000   0.00007  -0.00097  -0.00092  -1.10675
   D209      -2.47554   0.00003   0.01027   0.00148   0.01175  -2.46379
   D210      -0.38211   0.00003   0.01025   0.00140   0.01165  -0.37046
   D211       1.69239   0.00000   0.00983   0.00124   0.01107   1.70346
   D212       0.86879   0.00003   0.00930   0.00122   0.01052   0.87931
   D213       2.96222   0.00003   0.00928   0.00114   0.01041   2.97263
   D214      -1.24646   0.00001   0.00886   0.00098   0.00983  -1.23663
         Item               Value     Threshold  Converged?
 Maximum Force            0.000463     0.000450     NO 
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.016328     0.001800     NO 
 RMS     Displacement     0.003445     0.001200     NO 
 Predicted change in Energy=-5.798422D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.155001   -2.692126   -3.380250
      2          6           0       -3.401969   -1.346485   -3.547891
      3          6           0       -2.147992   -1.241261   -2.723138
      4          6           0       -1.735579   -0.324763   -1.765342
      5          7           0       -1.092680   -2.160928   -2.819863
      6          6           0       -0.102006   -1.782483   -1.941896
      7          7           0       -0.460395   -0.670287   -1.287464
      8          6           0       -5.244243   -0.730398   -0.117046
      9          6           0       -5.835476    0.313407    0.854871
     10          6           0       -5.128778    1.688974    0.761079
     11          6           0       -3.650508    1.563687    1.106529
     12          8           0       -3.265289    1.016705    2.185026
     13          8           0       -2.782901    2.018391    0.185246
     14          6           0       -2.274011   -3.806241    3.265456
     15          6           0       -0.851953   -3.575693    3.822176
     16          6           0       -0.067251   -2.541635    3.056501
     17          6           0       -0.259808   -1.926417    1.829000
     18          7           0        1.112551   -1.968742    3.561430
     19          6           0        1.583268   -1.042775    2.663115
     20          7           0        0.770731   -1.000412    1.598302
     21          6           0        4.614931   -4.071155   -1.302912
     22          6           0        5.098251   -2.677143   -1.758865
     23          6           0        4.076084   -1.601959   -1.503716
     24          6           0        3.077604   -1.475478   -0.549120
     25          7           0        3.974608   -0.440576   -2.283300
     26          6           0        2.942667    0.330370   -1.803138
     27          7           0        2.382791   -0.276233   -0.749711
     28          1           0       -5.071692   -2.691649   -3.981504
     29          1           0       -4.432467   -2.856411   -2.333027
     30          1           0       -3.547004   -3.545765   -3.710647
     31          1           0       -4.063055   -0.522521   -3.258263
     32          1           0       -3.165894   -1.194819   -4.612250
     33          1           0       -2.268115    0.530345   -1.378572
     34          1           0       -1.072705   -2.972890   -3.422660
     35          1           0        0.822929   -2.320476   -1.817183
     36          1           0       -4.185462   -0.917075    0.100971
     37          1           0       -5.325395   -0.386303   -1.157918
     38          1           0       -5.780701   -1.685301   -0.035456
     39          1           0       -6.905822    0.449654    0.646073
     40          1           0       -5.746671   -0.052524    1.885273
     41          1           0       -5.226995    2.115473   -0.243371
     42          1           0       -5.593196    2.383320    1.474963
     43          1           0       -2.858590   -2.879171    3.282436
     44          1           0       -2.798321   -4.553985    3.870795
     45          1           0       -2.242501   -4.174981    2.232332
     46          1           0       -0.928342   -3.259786    4.873434
     47          1           0       -0.303812   -4.530358    3.823920
     48          1           0       -1.063611   -2.054711    1.125128
     49          1           0        1.527897   -2.178112    4.460358
     50          1           0        2.442054   -0.408433    2.806975
     51          1           0        4.401175   -4.086456   -0.227201
     52          1           0        3.705437   -4.369372   -1.838044
     53          1           0        5.387086   -4.824192   -1.496560
     54          1           0        5.336541   -2.708775   -2.831999
     55          1           0        6.037165   -2.432493   -1.240751
     56          1           0        2.811936   -2.150891    0.245042
     57          1           0        4.553730   -0.215809   -3.082294
     58          1           0        2.614250    1.266071   -2.222001
     59          8           0       -0.667251    1.266440    1.068349
     60          1           0       -1.015004    0.865927    1.893726
     61          1           0       -1.640586    1.684674    0.555071
     62          6           0        3.118564    2.650192    1.326378
     63          8           0        2.511893    1.580916    1.621352
     64          7           0        2.451116    3.752490    0.854845
     65          6           0        0.989905    3.807741    0.761157
     66          6           0        0.445761    3.269695   -0.567740
     67          8           0        0.819256    2.130407   -1.017349
     68          7           0       -0.469373    4.027073   -1.204092
     69          1           0        0.555217    3.151740    1.525451
     70          1           0        0.657282    4.835985    0.940545
     71          1           0        2.984284    4.575989    0.603258
     72          1           0       -0.745509    4.904462   -0.775550
     73          6           0       -1.274070    3.556675   -2.347570
     74          1           0       -1.382288    4.362799   -3.080219
     75          1           0       -0.765288    2.707771   -2.807790
     76          1           0       -2.256272    3.232065   -1.985490
     77          6           0        4.621607    2.787486    1.495524
     78          1           0        4.867125    2.754149    2.563680
     79          1           0        5.116530    1.935754    1.017995
     80          1           0        5.021326    3.716694    1.076003
     81         27           0        0.788601    0.398797    0.174235
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1010923      0.0744360      0.0676171
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5179.8864515113 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34266 LenP2D=  125354.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.40D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000515    0.000161   -0.000312 Ang=   0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7594 S= 0.5047
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44090309     A.U. after   32 cycles
            NFock= 32  Conv=0.35D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7598 S= 0.5049
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7598,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34266 LenP2D=  125354.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000039819    0.000011588    0.000005781
      3        6          -0.000097317   -0.000135899   -0.000086551
      4        6          -0.000012898   -0.000029523    0.000003347
      5        7           0.000068956    0.000021994    0.000018462
      6        6          -0.000115485   -0.000055643    0.000111353
      7        7           0.000230632    0.000269907   -0.000104280
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000010238   -0.000049781   -0.000029970
     10        6          -0.000032521    0.000013467    0.000033554
     11        6          -0.000006860    0.000052114   -0.000186160
     12        8          -0.000069493   -0.000080057    0.000111550
     13        8           0.000307175    0.000060579    0.000043897
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000007445    0.000012871   -0.000014139
     16        6          -0.000113904   -0.000002111    0.000037621
     17        6           0.000116281    0.000044533   -0.000021930
     18        7           0.000122143   -0.000064473   -0.000012289
     19        6           0.000078515    0.000076575    0.000048819
     20        7          -0.000322648    0.000043365   -0.000021542
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000030830   -0.000005392   -0.000015846
     23        6           0.000059836   -0.000005439   -0.000084645
     24        6           0.000045904   -0.000051963    0.000027066
     25        7          -0.000091043   -0.000052732    0.000058153
     26        6           0.000146213   -0.000028085   -0.000063420
     27        7          -0.000139538    0.000150099    0.000127308
     28        1          -0.000008122   -0.000006063    0.000003233
     29        1           0.000005639   -0.000006686    0.000011557
     30        1           0.000007610   -0.000011748   -0.000005517
     31        1          -0.000003320   -0.000008062    0.000023469
     32        1           0.000002192    0.000025856   -0.000002032
     33        1           0.000013787   -0.000009493    0.000014385
     34        1           0.000012696   -0.000012901    0.000014309
     35        1          -0.000014505    0.000012240   -0.000005585
     36        1          -0.000002412   -0.000007747   -0.000013519
     37        1           0.000002540   -0.000004467   -0.000005647
     38        1           0.000001657   -0.000018635   -0.000010510
     39        1          -0.000001321    0.000007150    0.000000341
     40        1          -0.000000901    0.000014221    0.000002746
     41        1          -0.000008094   -0.000000281   -0.000000338
     42        1           0.000015044    0.000002576    0.000001128
     43        1          -0.000003458    0.000000761   -0.000003142
     44        1          -0.000009301    0.000000073    0.000002666
     45        1           0.000001775    0.000002725    0.000000300
     46        1          -0.000003794    0.000002797    0.000002707
     47        1          -0.000002626   -0.000005076   -0.000004633
     48        1           0.000001010    0.000010831    0.000005911
     49        1          -0.000019004    0.000007272   -0.000005053
     50        1          -0.000005517   -0.000037706   -0.000005559
     51        1           0.000009171   -0.000000702   -0.000000926
     52        1           0.000007331   -0.000003418    0.000003777
     53        1           0.000000605    0.000001473   -0.000001075
     54        1          -0.000007867    0.000005565   -0.000001828
     55        1           0.000003032    0.000007085    0.000010343
     56        1          -0.000027893    0.000028968    0.000025982
     57        1          -0.000003309    0.000014879    0.000008340
     58        1          -0.000037306    0.000007221    0.000001481
     59        8           0.000237474    0.000316061   -0.000296494
     60        1           0.000156941    0.000004817   -0.000017437
     61        1          -0.000596813   -0.000341998    0.000233976
     62        6           0.000065757   -0.000008051   -0.000096972
     63        8          -0.000170583   -0.000097323    0.000264287
     64        7           0.000048002   -0.000021651    0.000005475
     65        6          -0.000014699   -0.000011687   -0.000004507
     66        6          -0.000022790    0.000154501   -0.000093601
     67        8           0.000126812   -0.000075137    0.000088845
     68        7          -0.000044264   -0.000079979    0.000065452
     69        1          -0.000002992   -0.000005217    0.000007792
     70        1          -0.000004429    0.000001391    0.000014912
     71        1           0.000003106    0.000004994   -0.000000479
     72        1          -0.000019698    0.000015311   -0.000017295
     73        6           0.000049540   -0.000015349   -0.000041731
     74        1          -0.000004820    0.000006945    0.000004644
     75        1          -0.000010662    0.000007694   -0.000001728
     76        1          -0.000018084   -0.000004633   -0.000009684
     77        6           0.000010509   -0.000010160   -0.000035324
     78        1           0.000000093    0.000012069    0.000008218
     79        1           0.000001524    0.000000013    0.000006851
     80        1          -0.000005514   -0.000000808   -0.000002762
     81       27           0.000063846   -0.000173074   -0.000166218
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000596813 RMS     0.000084688

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000442469 RMS     0.000041959
 Search for a local minimum.
 Step number  22 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17   18   19   20   21
                                                     22
 DE= -9.21D-06 DEPred=-5.80D-06 R= 1.59D+00
 TightC=F SS=  1.41D+00  RLast= 4.99D-02 DXNew= 1.0693D+00 1.4955D-01
 Trust test= 1.59D+00 RLast= 4.99D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1
 ITU=  1  0
     Eigenvalues ---    0.00122   0.00206   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00256   0.00350   0.00416   0.00440
     Eigenvalues ---    0.00523   0.00534   0.00590   0.00723   0.00754
     Eigenvalues ---    0.00822   0.00999   0.01250   0.01266   0.01320
     Eigenvalues ---    0.01369   0.01394   0.01451   0.01503   0.01558
     Eigenvalues ---    0.01652   0.01776   0.01823   0.01836   0.01855
     Eigenvalues ---    0.01923   0.01950   0.01998   0.02032   0.02137
     Eigenvalues ---    0.02152   0.02205   0.02259   0.02276   0.02281
     Eigenvalues ---    0.02301   0.02378   0.02517   0.02594   0.02940
     Eigenvalues ---    0.02981   0.03362   0.03541   0.03849   0.04005
     Eigenvalues ---    0.04077   0.04132   0.04190   0.04615   0.04710
     Eigenvalues ---    0.04872   0.05193   0.05325   0.05347   0.05381
     Eigenvalues ---    0.05387   0.05393   0.05401   0.05435   0.05478
     Eigenvalues ---    0.05506   0.05510   0.05537   0.05595   0.05805
     Eigenvalues ---    0.06272   0.06684   0.06829   0.06893   0.07046
     Eigenvalues ---    0.07329   0.07467   0.07544   0.07681   0.08038
     Eigenvalues ---    0.08260   0.08520   0.09150   0.09215   0.09365
     Eigenvalues ---    0.09506   0.09610   0.10011   0.10164   0.10197
     Eigenvalues ---    0.10852   0.11731   0.11968   0.12309   0.12753
     Eigenvalues ---    0.12899   0.12968   0.13049   0.13936   0.14548
     Eigenvalues ---    0.15307   0.15812   0.15864   0.15963   0.15983
     Eigenvalues ---    0.15986   0.15988   0.15989   0.15991   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16003   0.16005   0.16006   0.16013   0.16020
     Eigenvalues ---    0.16028   0.16038   0.16066   0.16091   0.16201
     Eigenvalues ---    0.16521   0.17240   0.18022   0.20486   0.21153
     Eigenvalues ---    0.21416   0.21650   0.21996   0.22191   0.22436
     Eigenvalues ---    0.22765   0.22870   0.22920   0.23123   0.23517
     Eigenvalues ---    0.23585   0.24002   0.24424   0.24501   0.24696
     Eigenvalues ---    0.24953   0.25053   0.26604   0.27175   0.27717
     Eigenvalues ---    0.27883   0.28018   0.28129   0.28184   0.29174
     Eigenvalues ---    0.29595   0.30602   0.31437   0.31577   0.31688
     Eigenvalues ---    0.32935   0.33596   0.33630   0.33643   0.33684
     Eigenvalues ---    0.33694   0.33755   0.33763   0.33781   0.33804
     Eigenvalues ---    0.33872   0.33978   0.33982   0.33991   0.34025
     Eigenvalues ---    0.34043   0.34060   0.34076   0.34094   0.34103
     Eigenvalues ---    0.34132   0.34165   0.34173   0.34174   0.34220
     Eigenvalues ---    0.34231   0.34252   0.34259   0.34284   0.34395
     Eigenvalues ---    0.34604   0.35101   0.35995   0.36181   0.36299
     Eigenvalues ---    0.36318   0.36330   0.36366   0.36705   0.39268
     Eigenvalues ---    0.39539   0.40159   0.42458   0.42576   0.42830
     Eigenvalues ---    0.45106   0.45164   0.45256   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45701   0.45940   0.48730   0.48774
     Eigenvalues ---    0.49021   0.49234   0.49272   0.54835   0.54972
     Eigenvalues ---    0.55521   0.55742   0.55881   0.71376   0.71564
     Eigenvalues ---    0.748921000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-1.92071386D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.02182    0.67815   -0.81303   -0.18534    0.29840
 Iteration  1 RMS(Cart)=  0.00317775 RMS(Int)=  0.00000615
 Iteration  2 RMS(Cart)=  0.00000761 RMS(Int)=  0.00000409
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000409
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00001   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00006   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00001   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00005   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00004   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00001   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00001   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00003   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00001   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93115   0.00004   0.00020   0.00002   0.00022   2.93138
    R2        2.07167   0.00001  -0.00001   0.00002   0.00000   2.07167
    R3        2.07065  -0.00001  -0.00002  -0.00002  -0.00004   2.07062
    R4        2.07657  -0.00001  -0.00004  -0.00001  -0.00005   2.07652
    R5        2.84324  -0.00001   0.00003  -0.00002   0.00001   2.84325
    R6        2.06995   0.00000   0.00001   0.00000   0.00001   2.06996
    R7        2.08007  -0.00001   0.00001  -0.00001   0.00000   2.08007
    R8        2.62354  -0.00002   0.00011  -0.00007   0.00005   2.62359
    R9        2.65157   0.00004  -0.00006   0.00006   0.00000   2.65157
   R10        2.65495   0.00007   0.00004   0.00008   0.00012   2.65507
   R11        2.03915  -0.00001   0.00002  -0.00001   0.00000   2.03915
   R12        2.60171  -0.00006   0.00002  -0.00003  -0.00001   2.60170
   R13        1.91138   0.00000   0.00001  -0.00001   0.00000   1.91138
   R14        2.53090  -0.00002   0.00001  -0.00006  -0.00005   2.53085
   R15        2.03573  -0.00001   0.00001   0.00000   0.00002   2.03575
   R16        4.15718  -0.00002   0.00013   0.00023   0.00037   4.15755
   R17        2.91760   0.00002   0.00010   0.00007   0.00017   2.91777
   R18        2.07302   0.00000   0.00003   0.00001   0.00003   2.07305
   R19        2.07733   0.00000   0.00000  -0.00001  -0.00001   2.07732
   R20        2.07550  -0.00002   0.00000  -0.00003  -0.00002   2.07548
   R21        2.92780  -0.00001  -0.00038   0.00005  -0.00034   2.92746
   R22        2.07681   0.00000  -0.00003   0.00000  -0.00003   2.07677
   R23        2.07313   0.00000  -0.00001   0.00000  -0.00001   2.07311
   R24        2.87854   0.00002   0.00010  -0.00003   0.00007   2.87861
   R25        2.07049   0.00000   0.00008  -0.00003   0.00006   2.07055
   R26        2.07649  -0.00001   0.00005  -0.00002   0.00003   2.07652
   R27        2.39834  -0.00010  -0.00022  -0.00043  -0.00065   2.39769
   R28        2.54115   0.00007   0.00014   0.00048   0.00062   2.54177
   R29        4.29736   0.00007   0.00420   0.01009   0.01429   4.31165
   R30        2.35498  -0.00029  -0.00209  -0.00562  -0.00771   2.34727
   R31        2.91860   0.00001  -0.00006   0.00001  -0.00005   2.91854
   R32        2.07137   0.00000   0.00002  -0.00001   0.00002   2.07139
   R33        2.07048   0.00000   0.00000   0.00000   0.00000   2.07049
   R34        2.07380   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84797   0.00000   0.00005  -0.00003   0.00003   2.84800
   R36        2.07937   0.00000  -0.00001   0.00000  -0.00001   2.07936
   R37        2.08028  -0.00001   0.00001  -0.00001  -0.00001   2.08028
   R38        2.62007  -0.00003  -0.00016   0.00000  -0.00016   2.61991
   R39        2.65578   0.00009   0.00021   0.00009   0.00030   2.65608
   R40        2.65419  -0.00005   0.00020  -0.00011   0.00008   2.65427
   R41        2.03354   0.00000   0.00001   0.00001   0.00001   2.03355
   R42        2.59516  -0.00003  -0.00009  -0.00003  -0.00012   2.59504
   R43        1.91266   0.00000  -0.00001   0.00001   0.00000   1.91266
   R44        2.53240   0.00002  -0.00001   0.00004   0.00003   2.53243
   R45        2.03582   0.00002   0.00002   0.00003   0.00005   2.03587
   R46        3.77287   0.00005  -0.00049  -0.00085  -0.00134   3.77152
   R47        2.91824   0.00001  -0.00011   0.00005  -0.00005   2.91819
   R48        2.07275   0.00000   0.00002   0.00000   0.00002   2.07276
   R49        2.07223   0.00000   0.00003  -0.00002   0.00002   2.07225
   R50        2.07077   0.00000  -0.00001   0.00001   0.00000   2.07077
   R51        2.84462   0.00001  -0.00001   0.00003   0.00002   2.84464
   R52        2.07818   0.00000  -0.00001   0.00000  -0.00001   2.07817
   R53        2.07857   0.00000   0.00000  -0.00001   0.00000   2.07857
   R54        2.62135  -0.00002  -0.00020  -0.00001  -0.00021   2.62114
   R55        2.65024   0.00005   0.00023   0.00003   0.00026   2.65050
   R56        2.64642  -0.00002   0.00018  -0.00002   0.00017   2.64659
   R57        2.03307   0.00001  -0.00002  -0.00001  -0.00003   2.03304
   R58        2.59782  -0.00003  -0.00013   0.00000  -0.00013   2.59769
   R59        1.91254   0.00000  -0.00001   0.00000  -0.00001   1.91253
   R60        2.52908   0.00001   0.00006   0.00001   0.00007   2.52915
   R61        2.03428   0.00001   0.00002  -0.00001   0.00001   2.03429
   R62        3.70829   0.00003   0.00034   0.00025   0.00059   3.70888
   R63        1.85404  -0.00005  -0.00012  -0.00025  -0.00036   1.85368
   R64        2.22455   0.00044   0.00193   0.00427   0.00620   2.23075
   R65        3.62106   0.00003  -0.00053  -0.00029  -0.00082   3.62024
   R66        2.38915  -0.00001  -0.00001  -0.00001  -0.00003   2.38912
   R67        2.59305  -0.00004  -0.00010   0.00014   0.00003   2.59308
   R68        2.87002   0.00001   0.00013  -0.00001   0.00012   2.87014
   R69        4.80351  -0.00011   0.00030   0.00618   0.00648   4.80999
   R70        2.76893   0.00004  -0.00010   0.00000  -0.00010   2.76883
   R71        1.91387   0.00000   0.00000   0.00000   0.00000   1.91387
   R72        2.89785   0.00000   0.00007   0.00000   0.00006   2.89792
   R73        2.07305  -0.00001  -0.00006  -0.00003  -0.00009   2.07296
   R74        2.07018   0.00000   0.00001   0.00001   0.00002   2.07020
   R75        2.41975   0.00003  -0.00004   0.00004   0.00000   2.41975
   R76        2.54660   0.00007   0.00003   0.00005   0.00008   2.54668
   R77        3.97260   0.00007   0.00226  -0.00133   0.00093   3.97353
   R78        1.91759   0.00000  -0.00001   0.00001   0.00000   1.91759
   R79        2.78781  -0.00005  -0.00026   0.00003  -0.00023   2.78758
   R80        2.06864   0.00000   0.00005   0.00000   0.00005   2.06869
   R81        2.06257   0.00000  -0.00001   0.00000  -0.00001   2.06256
   R82        2.07112   0.00002  -0.00001  -0.00002  -0.00003   2.07109
   R83        2.07212  -0.00001  -0.00001  -0.00003  -0.00004   2.07207
   R84        2.06874   0.00000   0.00002   0.00003   0.00005   2.06879
   R85        2.06940   0.00000   0.00000   0.00000  -0.00001   2.06939
    A1        1.92442   0.00000  -0.00005   0.00002  -0.00003   1.92439
    A2        1.93510   0.00000   0.00000  -0.00005  -0.00004   1.93506
    A3        1.95285  -0.00002  -0.00020  -0.00006  -0.00026   1.95258
    A4        1.88861   0.00000   0.00007   0.00003   0.00010   1.88870
    A5        1.87349   0.00001   0.00019   0.00008   0.00027   1.87376
    A6        1.88703   0.00001   0.00000  -0.00001  -0.00001   1.88702
    A7        1.98892  -0.00004   0.00008  -0.00015  -0.00006   1.98886
    A8        1.90816   0.00001   0.00016   0.00003   0.00019   1.90836
    A9        1.90516   0.00000  -0.00028  -0.00005  -0.00033   1.90483
   A10        1.88121   0.00003   0.00008   0.00018   0.00026   1.88147
   A11        1.91949   0.00001  -0.00003   0.00000  -0.00003   1.91945
   A12        1.85612   0.00000  -0.00001   0.00000  -0.00001   1.85611
   A13        2.30760   0.00015   0.00011   0.00032   0.00043   2.30804
   A14        2.14505  -0.00014  -0.00012  -0.00023  -0.00035   2.14470
   A15        1.83053  -0.00001   0.00001  -0.00009  -0.00008   1.83045
   A16        1.91977   0.00000  -0.00006   0.00006   0.00001   1.91978
   A17        2.24441   0.00000   0.00012  -0.00002   0.00011   2.24451
   A18        2.11871   0.00000  -0.00006  -0.00005  -0.00011   2.11861
   A19        1.89343   0.00001   0.00004   0.00007   0.00011   1.89354
   A20        2.19210   0.00000   0.00006  -0.00004   0.00002   2.19212
   A21        2.19753  -0.00001  -0.00010  -0.00003  -0.00012   2.19741
   A22        1.92551   0.00003  -0.00003  -0.00002  -0.00004   1.92547
   A23        2.15840  -0.00002  -0.00001   0.00001   0.00000   2.15840
   A24        2.19927  -0.00001   0.00004   0.00000   0.00004   2.19931
   A25        1.85554  -0.00002   0.00004  -0.00003   0.00001   1.85555
   A26        2.24184  -0.00017  -0.00041  -0.00060  -0.00100   2.24085
   A27        2.18501   0.00020   0.00037   0.00058   0.00095   2.18596
   A28        1.93857  -0.00002  -0.00025   0.00004  -0.00021   1.93837
   A29        1.93496   0.00000  -0.00005   0.00001  -0.00004   1.93492
   A30        1.93263  -0.00001   0.00027  -0.00009   0.00019   1.93281
   A31        1.88883   0.00001   0.00008  -0.00003   0.00005   1.88888
   A32        1.88463   0.00001  -0.00006   0.00001  -0.00005   1.88459
   A33        1.88224   0.00001   0.00001   0.00006   0.00006   1.88230
   A34        1.96868   0.00002  -0.00062   0.00009  -0.00054   1.96815
   A35        1.91471   0.00000   0.00009  -0.00002   0.00007   1.91478
   A36        1.91214  -0.00002  -0.00009  -0.00001  -0.00010   1.91204
   A37        1.89934   0.00000   0.00024   0.00002   0.00025   1.89960
   A38        1.89240   0.00001   0.00043  -0.00005   0.00037   1.89277
   A39        1.87406   0.00000   0.00000  -0.00002  -0.00003   1.87403
   A40        1.93468  -0.00001   0.00003  -0.00013  -0.00010   1.93459
   A41        1.93930   0.00001   0.00006  -0.00007  -0.00001   1.93929
   A42        1.90595   0.00000   0.00073  -0.00002   0.00071   1.90666
   A43        1.90384   0.00001  -0.00033   0.00012  -0.00021   1.90362
   A44        1.89104  -0.00001  -0.00014   0.00003  -0.00011   1.89094
   A45        1.88781   0.00000  -0.00037   0.00008  -0.00029   1.88752
   A46        2.12084  -0.00001   0.00021   0.00044   0.00064   2.12149
   A47        2.02969   0.00001  -0.00042  -0.00032  -0.00073   2.02896
   A48        2.13187   0.00000   0.00015  -0.00011   0.00004   2.13191
   A49        1.79269   0.00008  -0.00051  -0.00085  -0.00136   1.79133
   A50        1.87292  -0.00007   0.00074   0.00072   0.00146   1.87437
   A51        1.93822   0.00000   0.00007   0.00000   0.00007   1.93829
   A52        1.92126   0.00001   0.00007   0.00000   0.00007   1.92133
   A53        1.94236   0.00000   0.00000  -0.00001  -0.00001   1.94235
   A54        1.88961  -0.00001  -0.00002   0.00001  -0.00001   1.88960
   A55        1.89029   0.00000  -0.00014   0.00002  -0.00012   1.89017
   A56        1.88027   0.00000   0.00002  -0.00002   0.00001   1.88027
   A57        1.98090  -0.00004   0.00016  -0.00013   0.00003   1.98093
   A58        1.90003   0.00001   0.00007   0.00002   0.00009   1.90012
   A59        1.90666   0.00001  -0.00002   0.00002   0.00000   1.90666
   A60        1.90133   0.00002  -0.00010   0.00006  -0.00003   1.90129
   A61        1.91407   0.00001  -0.00016   0.00002  -0.00014   1.91393
   A62        1.85670  -0.00001   0.00005   0.00002   0.00006   1.85677
   A63        2.32121  -0.00003   0.00063  -0.00009   0.00053   2.32174
   A64        2.13443   0.00004  -0.00060   0.00005  -0.00055   2.13388
   A65        1.82740  -0.00001  -0.00001   0.00004   0.00003   1.82743
   A66        1.91353   0.00002  -0.00001  -0.00005  -0.00006   1.91347
   A67        2.25226  -0.00001   0.00011   0.00007   0.00017   2.25243
   A68        2.11674  -0.00001  -0.00011  -0.00003  -0.00014   2.11660
   A69        1.90454  -0.00002   0.00002  -0.00006  -0.00004   1.90451
   A70        2.18863  -0.00001  -0.00007  -0.00003  -0.00009   2.18854
   A71        2.18926   0.00003   0.00003   0.00008   0.00010   2.18936
   A72        1.91054   0.00000  -0.00001  -0.00001  -0.00002   1.91052
   A73        2.19310   0.00001   0.00008   0.00005   0.00013   2.19323
   A74        2.17832  -0.00002  -0.00008  -0.00007  -0.00015   2.17816
   A75        1.86871   0.00001   0.00001   0.00007   0.00008   1.86879
   A76        2.19663   0.00012  -0.00048   0.00014  -0.00033   2.19630
   A77        2.19381  -0.00012   0.00068   0.00004   0.00073   2.19454
   A78        1.94244   0.00000  -0.00002   0.00000  -0.00002   1.94242
   A79        1.94012  -0.00001   0.00005  -0.00001   0.00004   1.94016
   A80        1.92583   0.00000   0.00013  -0.00001   0.00013   1.92596
   A81        1.88932   0.00001  -0.00011   0.00004  -0.00007   1.88926
   A82        1.87659   0.00000   0.00001  -0.00002  -0.00002   1.87657
   A83        1.88736   0.00000  -0.00006   0.00000  -0.00007   1.88730
   A84        1.96297  -0.00004  -0.00005  -0.00006  -0.00010   1.96286
   A85        1.90706   0.00001   0.00012  -0.00002   0.00010   1.90716
   A86        1.90590   0.00000   0.00002  -0.00001   0.00000   1.90590
   A87        1.91037   0.00001  -0.00008   0.00001  -0.00007   1.91030
   A88        1.91870   0.00002  -0.00007   0.00008   0.00001   1.91871
   A89        1.85572   0.00000   0.00007   0.00000   0.00007   1.85579
   A90        2.30574  -0.00004   0.00040  -0.00007   0.00033   2.30607
   A91        2.14886   0.00005  -0.00043   0.00013  -0.00031   2.14855
   A92        1.82859  -0.00001   0.00003  -0.00005  -0.00002   1.82857
   A93        1.91414   0.00002  -0.00003   0.00010   0.00007   1.91421
   A94        2.25040  -0.00002   0.00006  -0.00008  -0.00002   2.25039
   A95        2.11861  -0.00001  -0.00004  -0.00002  -0.00005   2.11856
   A96        1.90135  -0.00001   0.00000  -0.00002  -0.00001   1.90134
   A97        2.19118   0.00000   0.00001  -0.00004  -0.00003   2.19115
   A98        2.19043   0.00002   0.00002   0.00006   0.00007   2.19050
   A99        1.91216   0.00002  -0.00001   0.00007   0.00005   1.91221
   A100       2.19022   0.00002   0.00004   0.00004   0.00008   2.19031
   A101       2.18049  -0.00004  -0.00001  -0.00012  -0.00013   2.18036
   A102       1.86850  -0.00002   0.00001  -0.00009  -0.00008   1.86842
   A103       2.25260   0.00006  -0.00030   0.00012  -0.00018   2.25242
   A104       2.15861  -0.00004   0.00019   0.00005   0.00024   2.15885
   A105       1.79136   0.00004   0.00055   0.00082   0.00134   1.79270
   A106       2.06803   0.00005   0.00099  -0.00062   0.00036   2.06839
   A107       2.19644  -0.00007   0.00066   0.00094   0.00160   2.19804
   A108       2.01688  -0.00008  -0.00089  -0.00296  -0.00384   2.01304
   A109       2.12490  -0.00011   0.00028  -0.00004   0.00026   2.12515
   A110       2.12394   0.00004  -0.00017   0.00007  -0.00011   2.12383
   A111       2.03424   0.00006  -0.00012  -0.00002  -0.00014   2.03410
   A112       2.19668   0.00022  -0.00045  -0.00176  -0.00220   2.19448
   A113       2.13807  -0.00009   0.00021  -0.00006   0.00015   2.13822
   A114       2.07428   0.00004  -0.00023   0.00006  -0.00017   2.07411
   A115       2.06968   0.00005   0.00002   0.00003   0.00004   2.06972
   A116       1.97800   0.00006  -0.00026  -0.00004  -0.00029   1.97771
   A117       1.90504   0.00000   0.00000  -0.00002  -0.00002   1.90502
   A118       1.90468  -0.00002   0.00006   0.00007   0.00012   1.90480
   A119       1.82693  -0.00004   0.00025   0.00001   0.00026   1.82718
   A120       1.94281  -0.00001  -0.00001  -0.00005  -0.00006   1.94276
   A121       1.90380   0.00001  -0.00004   0.00003  -0.00001   1.90379
   A122       2.10943   0.00006   0.00018   0.00001   0.00020   2.10963
   A123       2.04091  -0.00009  -0.00007   0.00001  -0.00006   2.04085
   A124       2.13214   0.00002  -0.00013   0.00002  -0.00012   2.13202
   A125       2.12893  -0.00014  -0.00082  -0.00054  -0.00136   2.12757
   A126       2.06158   0.00000  -0.00001  -0.00005  -0.00006   2.06151
   A127       2.16184   0.00000  -0.00011   0.00011   0.00000   2.16184
   A128       2.04272   0.00000   0.00008   0.00001   0.00009   2.04281
   A129       1.91546   0.00001   0.00034   0.00004   0.00039   1.91585
   A130       1.89712   0.00001  -0.00024  -0.00001  -0.00025   1.89686
   A131       1.90414  -0.00001   0.00011   0.00011   0.00022   1.90436
   A132       1.91413   0.00000   0.00002  -0.00007  -0.00005   1.91408
   A133       1.92903  -0.00001   0.00000   0.00001   0.00001   1.92904
   A134       1.90360   0.00000  -0.00024  -0.00008  -0.00032   1.90328
   A135       1.90428   0.00000  -0.00005  -0.00005  -0.00010   1.90418
   A136       1.90552   0.00000  -0.00003  -0.00001  -0.00004   1.90548
   A137       1.97717  -0.00001   0.00007   0.00002   0.00009   1.97726
   A138       1.87553   0.00000   0.00001  -0.00003  -0.00002   1.87551
   A139       1.89363   0.00001   0.00007   0.00008   0.00015   1.89378
   A140       1.90504   0.00000  -0.00007  -0.00001  -0.00008   1.90496
   A141       1.69942  -0.00005   0.00037   0.00024   0.00061   1.70002
   A142       1.55202  -0.00006  -0.00072  -0.00006  -0.00078   1.55124
   A143       1.66968   0.00009  -0.00020   0.00048   0.00029   1.66997
   A144       1.60276   0.00004  -0.00027   0.00007  -0.00020   1.60256
   A145       1.67301   0.00003   0.00014  -0.00014   0.00000   1.67300
   A146       1.54850  -0.00002   0.00008  -0.00016  -0.00008   1.54842
   A147       1.49665   0.00009  -0.00044  -0.00025  -0.00070   1.49595
   A148       1.44775   0.00003   0.00014  -0.00017  -0.00004   1.44771
   A149       1.57542  -0.00001  -0.00061  -0.00004  -0.00064   1.57478
   A150       1.60967  -0.00006   0.00078  -0.00023   0.00054   1.61022
   A151       1.47323   0.00000   0.00052   0.00025   0.00076   1.47399
   A152       1.50048  -0.00007   0.00033  -0.00004   0.00029   1.50077
   A153       3.17711  -0.00005   0.00030  -0.00087  -0.00056   3.17656
   A154       3.19606   0.00004  -0.00007  -0.00002  -0.00009   3.19597
   A155       3.30218  -0.00002   0.00010   0.00031   0.00040   3.30258
   A156       3.22170   0.00002  -0.00092   0.00042  -0.00049   3.22121
   A157       3.32846  -0.00002  -0.00009  -0.00211  -0.00220   3.32625
   A158       3.00410  -0.00002  -0.00059  -0.00025  -0.00085   3.00325
   A159       3.03693  -0.00001   0.00057   0.00019   0.00077   3.03770
   A160       3.23248   0.00001   0.00014  -0.00023  -0.00009   3.23239
    D1        3.11103   0.00001   0.00037   0.00025   0.00061   3.11165
    D2        1.00496  -0.00001   0.00009   0.00010   0.00019   1.00515
    D3       -1.01880   0.00000   0.00018   0.00010   0.00028  -1.01853
    D4        1.01980   0.00001   0.00031   0.00023   0.00054   1.02035
    D5       -1.08627  -0.00001   0.00004   0.00008   0.00012  -1.08616
    D6       -3.11003  -0.00001   0.00013   0.00008   0.00020  -3.10983
    D7       -1.08840   0.00001   0.00044   0.00032   0.00077  -1.08763
    D8        3.08871   0.00000   0.00017   0.00017   0.00034   3.08906
    D9        1.06495   0.00000   0.00026   0.00017   0.00043   1.06538
   D10       -2.14835   0.00000   0.00200   0.00175   0.00375  -2.14460
   D11        0.99683   0.00001   0.00170   0.00190   0.00360   1.00043
   D12       -0.02728   0.00001   0.00232   0.00182   0.00413  -0.02314
   D13        3.11791   0.00001   0.00201   0.00197   0.00398   3.12189
   D14        1.98928   0.00002   0.00233   0.00192   0.00425   1.99353
   D15       -1.14872   0.00002   0.00203   0.00207   0.00410  -1.14462
   D16       -3.13697  -0.00001  -0.00045  -0.00049  -0.00093  -3.13791
   D17        0.03098  -0.00001  -0.00080  -0.00049  -0.00129   0.02969
   D18        0.00150  -0.00002  -0.00019  -0.00062  -0.00080   0.00070
   D19       -3.11374  -0.00002  -0.00053  -0.00062  -0.00116  -3.11489
   D20        3.13873   0.00001   0.00015   0.00028   0.00043   3.13916
   D21       -0.01930   0.00001   0.00017   0.00044   0.00062  -0.01869
   D22       -0.00011   0.00002  -0.00008   0.00039   0.00031   0.00020
   D23        3.12504   0.00001  -0.00005   0.00056   0.00050   3.12554
   D24       -0.00235   0.00001   0.00039   0.00062   0.00100  -0.00135
   D25        3.09761   0.00000   0.00057  -0.00050   0.00006   3.09768
   D26        3.11511   0.00001   0.00071   0.00062   0.00133   3.11644
   D27       -0.06811  -0.00001   0.00089  -0.00050   0.00039  -0.06772
   D28       -0.00138  -0.00001   0.00033  -0.00002   0.00031  -0.00108
   D29        3.14130  -0.00001  -0.00010  -0.00003  -0.00013   3.14117
   D30       -3.12648  -0.00001   0.00030  -0.00018   0.00012  -3.12636
   D31        0.01621   0.00000  -0.00012  -0.00020  -0.00032   0.01589
   D32        0.00226   0.00000  -0.00043  -0.00036  -0.00079   0.00147
   D33       -3.09944   0.00003  -0.00057   0.00074   0.00017  -3.09927
   D34       -3.14045  -0.00001   0.00000  -0.00035  -0.00034  -3.14079
   D35        0.04103   0.00002  -0.00013   0.00076   0.00062   0.04165
   D36        2.00549   0.00000   0.00049  -0.00099  -0.00049   2.00499
   D37       -2.60626   0.00002   0.00054  -0.00114  -0.00060  -2.60686
   D38        0.44445   0.00001   0.00041  -0.00092  -0.00051   0.44393
   D39       -1.03144   0.00001  -0.00008  -0.00118  -0.00126  -1.03270
   D40       -1.18500  -0.00003   0.00068  -0.00232  -0.00163  -1.18663
   D41        0.48644  -0.00001   0.00074  -0.00247  -0.00174   0.48470
   D42       -2.74604  -0.00002   0.00060  -0.00225  -0.00165  -2.74769
   D43        2.06126  -0.00002   0.00011  -0.00251  -0.00240   2.05886
   D44        1.06547   0.00000   0.00059  -0.00014   0.00045   1.06592
   D45       -3.09736   0.00001   0.00053  -0.00007   0.00046  -3.09690
   D46       -1.04421   0.00000   0.00053  -0.00012   0.00041  -1.04381
   D47       -1.03529   0.00000   0.00069  -0.00014   0.00055  -1.03473
   D48        1.08507   0.00001   0.00063  -0.00007   0.00056   1.08563
   D49        3.13822   0.00000   0.00063  -0.00012   0.00051   3.13873
   D50       -3.12382   0.00000   0.00054  -0.00016   0.00038  -3.12344
   D51       -1.00346   0.00000   0.00048  -0.00009   0.00039  -1.00307
   D52        1.04969  -0.00001   0.00047  -0.00014   0.00033   1.05002
   D53       -1.05839   0.00000  -0.00030   0.00038   0.00008  -1.05832
   D54        1.06166   0.00001  -0.00066   0.00039  -0.00026   1.06140
   D55       -3.14054   0.00001  -0.00061   0.00043  -0.00018  -3.14072
   D56        3.09575   0.00000  -0.00017   0.00033   0.00017   3.09592
   D57       -1.06738   0.00000  -0.00052   0.00035  -0.00018  -1.06755
   D58        1.01361   0.00001  -0.00048   0.00038  -0.00009   1.01352
   D59        1.06251  -0.00001  -0.00052   0.00038  -0.00014   1.06237
   D60       -3.10062   0.00000  -0.00088   0.00039  -0.00048  -3.10111
   D61       -1.01963   0.00000  -0.00083   0.00043  -0.00040  -1.02003
   D62       -0.92151   0.00002   0.00195  -0.00125   0.00070  -0.92081
   D63        2.17842   0.00001   0.00045  -0.00101  -0.00056   2.17786
   D64       -3.06228   0.00001   0.00208  -0.00116   0.00091  -3.06137
   D65        0.03765   0.00000   0.00058  -0.00092  -0.00034   0.03731
   D66        1.16957   0.00001   0.00278  -0.00134   0.00144   1.17101
   D67       -2.01368   0.00000   0.00128  -0.00110   0.00018  -2.01350
   D68        2.98700  -0.00003  -0.00105  -0.00078  -0.00182   2.98518
   D69       -0.11048  -0.00003   0.00055  -0.00103  -0.00047  -0.11095
   D70       -2.99770  -0.00001   0.00173   0.00055   0.00227  -2.99544
   D71        0.10194  -0.00002   0.00022   0.00080   0.00102   0.10296
   D72        0.06463   0.00003  -0.00200   0.00058  -0.00142   0.06321
   D73       -0.04655   0.00001  -0.00151  -0.00050  -0.00201  -0.04856
   D74        2.33783   0.00008   0.00180   0.00118   0.00298   2.34080
   D75       -1.03359   0.00000   0.00001  -0.00003  -0.00002  -1.03362
   D76        1.08700   0.00000   0.00004  -0.00003   0.00001   1.08701
   D77        3.10778   0.00000   0.00012   0.00002   0.00014   3.10791
   D78       -3.12603   0.00000  -0.00005  -0.00004  -0.00009  -3.12612
   D79       -1.00543   0.00000  -0.00002  -0.00004  -0.00006  -1.00549
   D80        1.01535   0.00000   0.00006   0.00001   0.00007   1.01541
   D81        1.07375   0.00000  -0.00012  -0.00002  -0.00014   1.07361
   D82       -3.08884   0.00000  -0.00009  -0.00001  -0.00010  -3.08894
   D83       -1.06806   0.00000  -0.00001   0.00003   0.00002  -1.06804
   D84       -0.23284   0.00000  -0.00069  -0.00139  -0.00207  -0.23491
   D85        2.88737   0.00001   0.00012  -0.00114  -0.00102   2.88636
   D86       -2.35271   0.00001  -0.00081  -0.00137  -0.00218  -2.35489
   D87        0.76751   0.00001   0.00000  -0.00113  -0.00113   0.76638
   D88        1.90488   0.00000  -0.00072  -0.00144  -0.00216   1.90272
   D89       -1.25809   0.00000   0.00009  -0.00119  -0.00110  -1.25919
   D90        3.11758  -0.00002   0.00006  -0.00037  -0.00031   3.11727
   D91        0.01503   0.00000   0.00056   0.00006   0.00062   0.01565
   D92       -0.00533  -0.00002  -0.00064  -0.00059  -0.00123  -0.00656
   D93       -3.10789   0.00000  -0.00013  -0.00016  -0.00029  -3.10818
   D94       -3.11619   0.00000  -0.00020   0.00000  -0.00019  -3.11638
   D95       -0.01450   0.00000  -0.00065  -0.00024  -0.00089  -0.01539
   D96        0.00924   0.00001   0.00043   0.00019   0.00061   0.00985
   D97        3.11093   0.00000  -0.00003  -0.00006  -0.00008   3.11084
   D98       -0.00052   0.00003   0.00063   0.00079   0.00141   0.00089
   D99       -2.91817   0.00003  -0.00047  -0.00040  -0.00087  -2.91904
   D100       3.10560   0.00001   0.00018   0.00040   0.00057   3.10617
   D101       0.18795   0.00001  -0.00093  -0.00078  -0.00171   0.18624
   D102      -0.01002   0.00001  -0.00005   0.00030   0.00025  -0.00977
   D103       3.08019  -0.00001  -0.00023  -0.00039  -0.00061   3.07958
   D104      -3.11169   0.00002   0.00040   0.00055   0.00095  -3.11074
   D105      -0.02148  -0.00001   0.00023  -0.00014   0.00009  -0.02139
   D106       0.00644  -0.00003  -0.00035  -0.00066  -0.00100   0.00544
   D107       2.92455   0.00001   0.00056   0.00054   0.00110   2.92565
   D108      -3.08431   0.00000  -0.00018   0.00002  -0.00016  -3.08447
   D109      -0.16620   0.00004   0.00072   0.00122   0.00194  -0.16425
   D110      -0.50621  -0.00003  -0.00046   0.00042  -0.00004  -0.50625
   D111      -2.07124   0.00004   0.00021   0.00048   0.00069  -2.07055
   D112       1.16142   0.00006  -0.00066   0.00089   0.00024   1.16166
   D113       2.77287  -0.00001   0.00013   0.00067   0.00080   2.77368
   D114       2.89987  -0.00006  -0.00163  -0.00098  -0.00262   2.89724
   D115       1.33484   0.00001  -0.00096  -0.00093  -0.00189   1.33294
   D116      -1.71569   0.00003  -0.00183  -0.00052  -0.00234  -1.71803
   D117      -0.10424  -0.00004  -0.00104  -0.00073  -0.00177  -0.10601
   D118      -1.05135  -0.00001   0.00053  -0.00017   0.00037  -1.05098
   D119       3.10668   0.00000   0.00058  -0.00013   0.00045   3.10713
   D120       1.08359   0.00000   0.00042  -0.00011   0.00031   1.08390
   D121       1.05613   0.00000   0.00041  -0.00012   0.00029   1.05642
   D122      -1.06903   0.00000   0.00046  -0.00008   0.00038  -1.06865
   D123      -3.09211   0.00000   0.00030  -0.00006   0.00023  -3.09188
   D124      -3.13320   0.00000   0.00045  -0.00014   0.00032  -3.13289
   D125       1.02482   0.00000   0.00050  -0.00010   0.00040   1.02523
   D126      -0.99826   0.00000   0.00034  -0.00008   0.00026  -0.99800
   D127       0.49752  -0.00002  -0.00074  -0.00085  -0.00159   0.49593
   D128      -2.64426   0.00001  -0.00089  -0.00042  -0.00132  -2.64558
   D129       2.62080  -0.00002  -0.00067  -0.00091  -0.00158   2.61922
   D130      -0.52098   0.00000  -0.00082  -0.00048  -0.00131  -0.52229
   D131      -1.63017  -0.00001  -0.00067  -0.00085  -0.00153  -1.63170
   D132       1.51123   0.00001  -0.00083  -0.00043  -0.00126   1.50998
   D133      -3.13402  -0.00001  -0.00027   0.00022  -0.00006  -3.13408
   D134      -0.00090  -0.00001  -0.00050  -0.00006  -0.00056  -0.00146
   D135       0.00774  -0.00003  -0.00014  -0.00015  -0.00029   0.00744
   D136       3.14085  -0.00003  -0.00037  -0.00043  -0.00079   3.14006
   D137       3.13340   0.00002   0.00046   0.00013   0.00059   3.13399
   D138       0.01331   0.00000  -0.00092  -0.00010  -0.00102   0.01229
   D139      -0.00834   0.00004   0.00035   0.00046   0.00080  -0.00753
   D140      -3.12843   0.00002  -0.00103   0.00022  -0.00081  -3.12924
   D141      -0.00434   0.00001  -0.00012  -0.00022  -0.00033  -0.00467
   D142       3.04911   0.00004  -0.00134   0.00076  -0.00058   3.04853
   D143      -3.13821   0.00001   0.00009   0.00004   0.00013  -3.13808
   D144      -0.08476   0.00004  -0.00114   0.00102  -0.00012  -0.08488
   D145       0.00601  -0.00004  -0.00044  -0.00061  -0.00105   0.00496
   D146      -3.10942  -0.00001  -0.00136  -0.00003  -0.00139  -3.11082
   D147       3.12611  -0.00001   0.00094  -0.00038   0.00056   3.12667
   D148       0.01068   0.00001   0.00002   0.00020   0.00021   0.01089
   D149      -0.00106   0.00002   0.00034   0.00051   0.00084  -0.00022
   D150      -3.06043  -0.00002   0.00151  -0.00041   0.00110  -3.05933
   D151       3.11455  -0.00001   0.00125  -0.00007   0.00119   3.11574
   D152       0.05518  -0.00004   0.00243  -0.00099   0.00144   0.05663
   D153      -1.53541   0.00000  -0.00023   0.00079   0.00055  -1.53486
   D154       0.16277  -0.00006   0.00007   0.00102   0.00108   0.16385
   D155       1.64573   0.00003  -0.00038   0.00076   0.00037   1.64610
   D156      -3.13809  -0.00003   0.00003   0.00072   0.00075  -3.13734
   D157       1.50488   0.00004  -0.00166   0.00191   0.00025   1.50513
   D158      -3.08012  -0.00002  -0.00136   0.00214   0.00078  -3.07934
   D159      -1.59716   0.00007  -0.00181   0.00188   0.00007  -1.59709
   D160      -0.09779   0.00000  -0.00140   0.00184   0.00044  -0.09735
   D161       0.00442   0.00001   0.00165   0.00032   0.00195   0.00638
   D162      -2.50126   0.00001  -0.00113  -0.00149  -0.00265  -2.50391
   D163       1.69950   0.00001   0.00288   0.00322   0.00611   1.70562
   D164       0.00165   0.00006   0.00250   0.00301   0.00552   0.00716
   D165      -1.49405  -0.00003   0.00296   0.00326   0.00623  -1.48782
   D166      -2.99033   0.00004   0.00269   0.00327   0.00596  -2.98437
   D167      -0.64555  -0.00005  -0.00060   0.00123   0.00062  -0.64493
   D168      -2.34340   0.00001  -0.00098   0.00101   0.00002  -2.34338
   D169       2.44408  -0.00008  -0.00053   0.00127   0.00073   2.44482
   D170       0.94781  -0.00002  -0.00080   0.00128   0.00046   0.94827
   D171       0.83990   0.00000  -0.00051   0.00052   0.00002   0.83992
   D172      -2.31797   0.00000  -0.00104   0.00125   0.00022  -2.31774
   D173       0.08721   0.00004  -0.00009  -0.00037  -0.00045   0.08676
   D174      -3.10678   0.00003  -0.00014   0.00033   0.00020  -3.10658
   D175      -3.03890   0.00003   0.00041  -0.00107  -0.00064  -3.03955
   D176       0.05029   0.00003   0.00036  -0.00037   0.00000   0.05030
   D177      -1.16481   0.00001   0.00202   0.00149   0.00351  -1.16130
   D178       0.88025   0.00001   0.00199   0.00141   0.00340   0.88365
   D179       3.00704   0.00000   0.00193   0.00141   0.00333   3.01038
   D180       1.96131   0.00001   0.00152   0.00219   0.00371   1.96502
   D181      -2.27681   0.00001   0.00149   0.00211   0.00360  -2.27321
   D182      -0.15002   0.00001   0.00142   0.00210   0.00353  -0.14649
   D183       3.08314   0.00002   0.00039  -0.00047  -0.00008   3.08306
   D184       1.39982   0.00000   0.00020  -0.00038  -0.00018   1.39965
   D185      -1.65451   0.00000   0.00039  -0.00062  -0.00023  -1.65474
   D186      -0.18435   0.00000   0.00087  -0.00036   0.00050  -0.18385
   D187      -1.53945   0.00002  -0.00057  -0.00111  -0.00168  -1.54113
   D188       0.48900   0.00001  -0.00042  -0.00113  -0.00154   0.48746
   D189       2.56813   0.00001  -0.00043  -0.00107  -0.00149   2.56664
   D190       1.65441   0.00003  -0.00052  -0.00181  -0.00232   1.65209
   D191      -2.60032   0.00002  -0.00036  -0.00183  -0.00218  -2.60251
   D192      -0.52120   0.00002  -0.00037  -0.00177  -0.00213  -0.52333
   D193       0.87519   0.00000   0.00025  -0.00026   0.00000   0.87519
   D194      -2.30619   0.00001  -0.00024   0.00088   0.00064  -2.30554
   D195      -1.19885   0.00000   0.00022  -0.00021   0.00001  -1.19884
   D196       1.90296   0.00000  -0.00026   0.00092   0.00066   1.90362
   D197       3.03002   0.00001   0.00013  -0.00023  -0.00010   3.02992
   D198      -0.15136   0.00002  -0.00036   0.00090   0.00055  -0.15081
   D199       0.87151   0.00006  -0.00068   0.00148   0.00080   0.87232
   D200      -2.22818   0.00006  -0.00017   0.00029   0.00012  -2.22806
   D201       0.00189   0.00000  -0.00057  -0.00077  -0.00134   0.00055
   D202      -2.93618   0.00002  -0.00036  -0.00117  -0.00153  -2.93771
   D203       3.10314   0.00000  -0.00105   0.00037  -0.00068   3.10246
   D204       0.16507   0.00002  -0.00085  -0.00002  -0.00086   0.16420
   D205       2.17717   0.00004   0.00060  -0.00030   0.00030   2.17747
   D206      -2.55386  -0.00002  -0.00014  -0.00036  -0.00050  -2.55436
   D207       0.51011  -0.00005   0.00077  -0.00079  -0.00003   0.51008
   D208      -1.10675   0.00001   0.00006  -0.00054  -0.00049  -1.10724
   D209      -2.46379  -0.00001   0.00578   0.00190   0.00767  -2.45611
   D210      -0.37046   0.00000   0.00586   0.00183   0.00769  -0.36277
   D211       1.70346   0.00000   0.00549   0.00180   0.00729   1.71075
   D212       0.87931   0.00001   0.00599   0.00152   0.00751   0.88681
   D213       2.97263   0.00002   0.00607   0.00145   0.00753   2.98016
   D214      -1.23663   0.00002   0.00571   0.00142   0.00712  -1.22951
         Item               Value     Threshold  Converged?
 Maximum Force            0.000442     0.000450     YES
 RMS     Force            0.000042     0.000300     YES
 Maximum Displacement     0.019084     0.001800     NO 
 RMS     Displacement     0.003180     0.001200     NO 
 Predicted change in Energy=-4.015757D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.153557   -2.695732   -3.377023
      2          6           0       -3.400324   -1.350505   -3.548135
      3          6           0       -2.146130   -1.243541   -2.723927
      4          6           0       -1.734426   -0.327260   -1.765582
      5          7           0       -1.089473   -2.161516   -2.822069
      6          6           0       -0.098935   -1.782644   -1.944140
      7          7           0       -0.458810   -0.671932   -1.288057
      8          6           0       -5.243399   -0.733778   -0.114157
      9          6           0       -5.838156    0.312619    0.852952
     10          6           0       -5.131563    1.687860    0.756594
     11          6           0       -3.654201    1.563872    1.106543
     12          8           0       -3.271202    1.020074    2.187032
     13          8           0       -2.784625    2.015422    0.185082
     14          6           0       -2.270605   -3.806829    3.268632
     15          6           0       -0.847502   -3.576607    3.822735
     16          6           0       -0.064452   -2.541661    3.056542
     17          6           0       -0.257783   -1.926416    1.829270
     18          7           0        1.115681   -1.968592    3.560939
     19          6           0        1.585298   -1.041969    2.662824
     20          7           0        0.771674   -0.999074    1.598840
     21          6           0        4.617630   -4.068717   -1.300977
     22          6           0        5.099296   -2.674842   -1.758995
     23          6           0        4.076599   -1.600239   -1.503449
     24          6           0        3.078269   -1.474025   -0.548826
     25          7           0        3.974389   -0.438995   -2.283388
     26          6           0        2.942825    0.331970   -1.802640
     27          7           0        2.382960   -0.274952   -0.749344
     28          1           0       -5.070075   -2.696797   -3.978537
     29          1           0       -4.431232   -2.857134   -2.329428
     30          1           0       -3.545273   -3.550126   -3.704842
     31          1           0       -4.061216   -0.525580   -3.260793
     32          1           0       -3.164356   -1.201936   -4.612956
     33          1           0       -2.267486    0.527311   -1.378344
     34          1           0       -1.068440   -2.972718   -3.425855
     35          1           0        0.826784   -2.319524   -1.820375
     36          1           0       -4.185273   -0.919369    0.108017
     37          1           0       -5.321175   -0.392541   -1.156223
     38          1           0       -5.779660   -1.688707   -0.031741
     39          1           0       -6.907947    0.447651    0.640644
     40          1           0       -5.752187   -0.050311    1.884649
     41          1           0       -5.226820    2.110882   -0.249642
     42          1           0       -5.597769    2.385093    1.466514
     43          1           0       -2.855366   -2.879903    3.287691
     44          1           0       -2.793614   -4.555321    3.874174
     45          1           0       -2.241089   -4.174405    2.235033
     46          1           0       -0.921747   -3.261788    4.874468
     47          1           0       -0.299154   -4.531151    3.822283
     48          1           0       -1.061770   -2.054833    1.125618
     49          1           0        1.531437   -2.178000    4.459666
     50          1           0        2.443653   -0.406949    2.806449
     51          1           0        4.405025   -4.082968   -0.225015
     52          1           0        3.707768   -4.368298   -1.834743
     53          1           0        5.390103   -4.821435   -1.494588
     54          1           0        5.336064   -2.707253   -2.832435
     55          1           0        6.038716   -2.428962   -1.242389
     56          1           0        2.812648   -2.149674    0.245131
     57          1           0        4.553720   -0.213846   -3.082116
     58          1           0        2.614701    1.268125   -2.220735
     59          8           0       -0.669024    1.264710    1.067859
     60          1           0       -1.013425    0.866989    1.895761
     61          1           0       -1.646235    1.683029    0.554481
     62          6           0        3.117214    2.653494    1.326602
     63          8           0        2.512510    1.583772    1.623928
     64          7           0        2.447876    3.754166    0.853906
     65          6           0        0.986599    3.807345    0.760867
     66          6           0        0.443053    3.268812   -0.568117
     67          8           0        0.818084    2.130260   -1.018310
     68          7           0       -0.472819    4.025395   -1.204444
     69          1           0        0.553220    3.150625    1.525219
     70          1           0        0.652461    4.835065    0.940497
     71          1           0        2.979889    4.577823    0.600391
     72          1           0       -0.750645    4.901900   -0.775187
     73          6           0       -1.275651    3.554986   -2.349072
     74          1           0       -1.378215    4.359088   -3.084790
     75          1           0       -0.768791    2.702529   -2.804808
     76          1           0       -2.260339    3.235258   -1.989460
     77          6           0        4.620315    2.793162    1.493845
     78          1           0        4.867334    2.758172    2.561579
     79          1           0        5.116035    1.943158    1.014010
     80          1           0        5.017873    3.723790    1.075433
     81         27           0        0.787892    0.398944    0.174581
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1010733      0.0744185      0.0676027
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5179.4146442979 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34265 LenP2D=  125353.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.40D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000156    0.000009   -0.000332 Ang=   0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7598 S= 0.5049
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44090870     A.U. after   46 cycles
            NFock= 46  Conv=0.30D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7601 S= 0.5050
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7601,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34265 LenP2D=  125353.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000033404    0.000022021    0.000039525
      3        6          -0.000058137   -0.000158047   -0.000060184
      4        6          -0.000029287    0.000025840   -0.000046882
      5        7           0.000084556    0.000060228    0.000026439
      6        6          -0.000160867   -0.000009943    0.000053979
      7        7           0.000207919    0.000134621   -0.000030669
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017839    0.000050169    0.000010273
     10        6           0.000032406   -0.000159809   -0.000002432
     11        6          -0.000077331    0.000172665   -0.000075536
     12        8          -0.000041738   -0.000127212    0.000061536
     13        8           0.000299527    0.000009833    0.000030477
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000003369    0.000011754    0.000030170
     16        6           0.000057689    0.000090809   -0.000054936
     17        6           0.000041135   -0.000112062   -0.000076999
     18        7           0.000015768   -0.000045140    0.000004620
     19        6           0.000018538   -0.000054992    0.000051432
     20        7          -0.000223497    0.000248152    0.000045068
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000002162    0.000002978   -0.000038067
     23        6           0.000094421   -0.000069446    0.000079328
     24        6          -0.000049453   -0.000071376    0.000007651
     25        7           0.000025241   -0.000033454   -0.000053042
     26        6           0.000051192   -0.000008527   -0.000075855
     27        7          -0.000046435    0.000122523    0.000058431
     28        1          -0.000006589    0.000000805    0.000005547
     29        1           0.000000158   -0.000001775    0.000006721
     30        1          -0.000001065    0.000002068    0.000002599
     31        1          -0.000005630    0.000005313    0.000007974
     32        1           0.000006127    0.000002502   -0.000005854
     33        1          -0.000010954    0.000027276    0.000000896
     34        1           0.000003299   -0.000009218    0.000015918
     35        1          -0.000021341    0.000010581   -0.000008031
     36        1          -0.000008041   -0.000004915    0.000003363
     37        1           0.000004072   -0.000000452   -0.000008866
     38        1          -0.000007679   -0.000021393   -0.000018032
     39        1          -0.000002558   -0.000008643    0.000005609
     40        1           0.000003367   -0.000004461   -0.000006495
     41        1          -0.000013450    0.000018637   -0.000010777
     42        1          -0.000014122    0.000048358   -0.000009206
     43        1           0.000003318    0.000004577   -0.000010238
     44        1          -0.000007529    0.000000882    0.000003452
     45        1           0.000004201    0.000008272   -0.000002021
     46        1          -0.000006374    0.000004057    0.000004452
     47        1          -0.000010774    0.000001894   -0.000014000
     48        1          -0.000003500    0.000010372   -0.000000953
     49        1          -0.000009824    0.000009967    0.000000301
     50        1          -0.000007075   -0.000023201   -0.000006840
     51        1           0.000014930   -0.000002287    0.000000766
     52        1           0.000011352   -0.000009347    0.000003984
     53        1           0.000006750   -0.000004376    0.000000437
     54        1          -0.000001244    0.000013429    0.000000564
     55        1           0.000003015    0.000004627    0.000010031
     56        1          -0.000021852    0.000031771    0.000009034
     57        1          -0.000005732    0.000015202    0.000014699
     58        1          -0.000058320    0.000034459    0.000033632
     59        8           0.000245069    0.000138647   -0.000262155
     60        1           0.000158829    0.000082940   -0.000009682
     61        1          -0.000571013   -0.000320510    0.000207101
     62        6           0.000134352    0.000010259   -0.000118438
     63        8          -0.000221060   -0.000118062    0.000302115
     64        7           0.000055128   -0.000033115   -0.000000509
     65        6          -0.000019111    0.000003376    0.000026171
     66        6          -0.000058552    0.000113702   -0.000064352
     67        8           0.000127484   -0.000025752   -0.000025882
     68        7          -0.000032730   -0.000068014    0.000027152
     69        1          -0.000017475    0.000011051    0.000008849
     70        1          -0.000000308    0.000002199    0.000015700
     71        1          -0.000005478    0.000000322   -0.000007619
     72        1          -0.000009194   -0.000003012   -0.000001857
     73        6           0.000019647    0.000010075   -0.000012483
     74        1          -0.000009081    0.000000969   -0.000006024
     75        1          -0.000003369   -0.000005657    0.000008626
     76        1          -0.000012202   -0.000004480   -0.000018678
     77        6          -0.000009144   -0.000001805   -0.000023273
     78        1           0.000005261    0.000009012    0.000007669
     79        1           0.000000924    0.000001560    0.000001348
     80        1          -0.000006095   -0.000002630   -0.000005869
     81       27           0.000144369   -0.000131340   -0.000062100
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000571013 RMS     0.000078446

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000432105 RMS     0.000043157
 Search for a local minimum.
 Step number  23 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23
 DE= -5.61D-06 DEPred=-4.02D-06 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 3.50D-02 DXNew= 1.0693D+00 1.0514D-01
 Trust test= 1.40D+00 RLast= 3.50D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
 ITU=  1  1  0
     Eigenvalues ---    0.00113   0.00185   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00255   0.00350   0.00390   0.00434
     Eigenvalues ---    0.00523   0.00532   0.00603   0.00710   0.00746
     Eigenvalues ---    0.00810   0.00980   0.01225   0.01266   0.01322
     Eigenvalues ---    0.01368   0.01389   0.01451   0.01534   0.01562
     Eigenvalues ---    0.01650   0.01772   0.01806   0.01836   0.01843
     Eigenvalues ---    0.01899   0.01927   0.01995   0.02046   0.02144
     Eigenvalues ---    0.02154   0.02221   0.02261   0.02272   0.02292
     Eigenvalues ---    0.02350   0.02466   0.02554   0.02663   0.02925
     Eigenvalues ---    0.02995   0.03522   0.03703   0.03892   0.04010
     Eigenvalues ---    0.04072   0.04151   0.04207   0.04600   0.04713
     Eigenvalues ---    0.04877   0.05173   0.05336   0.05350   0.05381
     Eigenvalues ---    0.05391   0.05396   0.05401   0.05436   0.05477
     Eigenvalues ---    0.05506   0.05510   0.05536   0.05592   0.05816
     Eigenvalues ---    0.06254   0.06646   0.06837   0.06893   0.07044
     Eigenvalues ---    0.07352   0.07468   0.07528   0.07682   0.08020
     Eigenvalues ---    0.08220   0.08415   0.09146   0.09180   0.09363
     Eigenvalues ---    0.09508   0.09596   0.09900   0.10000   0.10155
     Eigenvalues ---    0.10813   0.11756   0.11905   0.12280   0.12758
     Eigenvalues ---    0.12899   0.12966   0.13053   0.13919   0.14268
     Eigenvalues ---    0.15290   0.15777   0.15823   0.15962   0.15983
     Eigenvalues ---    0.15986   0.15986   0.15989   0.15991   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16005   0.16006   0.16012   0.16019
     Eigenvalues ---    0.16027   0.16030   0.16051   0.16102   0.16211
     Eigenvalues ---    0.16415   0.17221   0.17668   0.20433   0.21214
     Eigenvalues ---    0.21389   0.21655   0.22072   0.22221   0.22403
     Eigenvalues ---    0.22773   0.22884   0.22967   0.23129   0.23526
     Eigenvalues ---    0.23583   0.24060   0.24389   0.24589   0.24664
     Eigenvalues ---    0.24912   0.25036   0.26590   0.27071   0.27680
     Eigenvalues ---    0.27895   0.28013   0.28128   0.28180   0.29290
     Eigenvalues ---    0.29786   0.30643   0.31424   0.31542   0.31680
     Eigenvalues ---    0.32489   0.33595   0.33628   0.33642   0.33683
     Eigenvalues ---    0.33694   0.33755   0.33763   0.33783   0.33812
     Eigenvalues ---    0.33865   0.33981   0.33988   0.33993   0.34025
     Eigenvalues ---    0.34044   0.34062   0.34076   0.34095   0.34102
     Eigenvalues ---    0.34157   0.34165   0.34173   0.34175   0.34217
     Eigenvalues ---    0.34231   0.34247   0.34259   0.34285   0.34344
     Eigenvalues ---    0.34603   0.35125   0.36025   0.36114   0.36299
     Eigenvalues ---    0.36310   0.36333   0.36366   0.36885   0.39066
     Eigenvalues ---    0.39503   0.39832   0.42415   0.42575   0.42727
     Eigenvalues ---    0.45090   0.45163   0.45317   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45701   0.46799   0.48663   0.48853
     Eigenvalues ---    0.49034   0.49121   0.50002   0.54837   0.54993
     Eigenvalues ---    0.55424   0.55778   0.56123   0.71353   0.71574
     Eigenvalues ---    0.748941000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-1.98019302D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56478   -0.08428   -0.71864    0.02016    0.21798
 Iteration  1 RMS(Cart)=  0.00437003 RMS(Int)=  0.00000627
 Iteration  2 RMS(Cart)=  0.00001280 RMS(Int)=  0.00000234
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000234
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00002   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00001   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00003   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377  -0.00001   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00005   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00002   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00002   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00002   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00002   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00005   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00003   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93138   0.00000   0.00027  -0.00002   0.00025   2.93163
    R2        2.07167   0.00001   0.00000   0.00001   0.00001   2.07167
    R3        2.07062  -0.00001  -0.00005   0.00000  -0.00005   2.07057
    R4        2.07652   0.00000  -0.00006   0.00000  -0.00007   2.07645
    R5        2.84325  -0.00002  -0.00002  -0.00004  -0.00005   2.84319
    R6        2.06996   0.00000   0.00001  -0.00001   0.00000   2.06996
    R7        2.08007   0.00000   0.00000  -0.00001  -0.00001   2.08006
    R8        2.62359  -0.00003   0.00002  -0.00003  -0.00001   2.62358
    R9        2.65157   0.00004   0.00005   0.00005   0.00010   2.65167
   R10        2.65507   0.00004   0.00019   0.00000   0.00019   2.65525
   R11        2.03915  -0.00002   0.00001  -0.00003  -0.00002   2.03913
   R12        2.60170  -0.00006  -0.00006  -0.00006  -0.00011   2.60159
   R13        1.91138   0.00000   0.00000   0.00001   0.00001   1.91139
   R14        2.53085  -0.00001  -0.00004   0.00000  -0.00005   2.53080
   R15        2.03575  -0.00001   0.00001  -0.00002   0.00000   2.03574
   R16        4.15755   0.00000   0.00065  -0.00089  -0.00024   4.15731
   R17        2.91777   0.00001   0.00020   0.00002   0.00022   2.91798
   R18        2.07305  -0.00001   0.00003  -0.00001   0.00002   2.07308
   R19        2.07732  -0.00001  -0.00001  -0.00003  -0.00003   2.07729
   R20        2.07548  -0.00002  -0.00003  -0.00002  -0.00005   2.07543
   R21        2.92746   0.00005  -0.00045   0.00021  -0.00024   2.92722
   R22        2.07677   0.00000  -0.00003  -0.00001  -0.00003   2.07674
   R23        2.07311   0.00000  -0.00002   0.00002   0.00000   2.07311
   R24        2.87861  -0.00002   0.00015  -0.00015   0.00000   2.87862
   R25        2.07055  -0.00002   0.00007  -0.00004   0.00003   2.07058
   R26        2.07652  -0.00001   0.00006  -0.00006   0.00001   2.07653
   R27        2.39769  -0.00007  -0.00050  -0.00034  -0.00084   2.39685
   R28        2.54177   0.00008   0.00043   0.00044   0.00088   2.54265
   R29        4.31165   0.00006   0.00854   0.00834   0.01688   4.32854
   R30        2.34727  -0.00026  -0.00509  -0.00431  -0.00940   2.33787
   R31        2.91854   0.00003  -0.00004   0.00004   0.00000   2.91855
   R32        2.07139   0.00000   0.00003  -0.00001   0.00001   2.07140
   R33        2.07049   0.00000   0.00000   0.00000   0.00001   2.07049
   R34        2.07381   0.00000   0.00000   0.00000   0.00000   2.07381
   R35        2.84800   0.00001   0.00004   0.00002   0.00006   2.84806
   R36        2.07936   0.00000  -0.00001  -0.00001  -0.00002   2.07934
   R37        2.08028   0.00000  -0.00001  -0.00001  -0.00001   2.08026
   R38        2.61991   0.00003  -0.00017   0.00004  -0.00013   2.61979
   R39        2.65608   0.00002   0.00035  -0.00002   0.00033   2.65641
   R40        2.65427  -0.00008   0.00003  -0.00007  -0.00004   2.65422
   R41        2.03355   0.00000   0.00002   0.00001   0.00003   2.03358
   R42        2.59504   0.00003  -0.00012   0.00005  -0.00007   2.59497
   R43        1.91266   0.00000   0.00000  -0.00001  -0.00001   1.91264
   R44        2.53243  -0.00002   0.00005  -0.00004   0.00001   2.53244
   R45        2.03587   0.00001   0.00006   0.00001   0.00007   2.03594
   R46        3.77152   0.00011  -0.00112   0.00058  -0.00054   3.77098
   R47        2.91819   0.00001  -0.00004   0.00001  -0.00003   2.91816
   R48        2.07276   0.00000   0.00001  -0.00001   0.00001   2.07277
   R49        2.07225  -0.00001   0.00002  -0.00001   0.00001   2.07226
   R50        2.07077   0.00000   0.00000   0.00000   0.00000   2.07077
   R51        2.84464   0.00000   0.00004  -0.00003   0.00001   2.84464
   R52        2.07817   0.00000  -0.00002   0.00001  -0.00001   2.07816
   R53        2.07857   0.00000  -0.00001   0.00000  -0.00001   2.07856
   R54        2.62114   0.00005  -0.00023   0.00006  -0.00017   2.62097
   R55        2.65050  -0.00003   0.00029  -0.00003   0.00026   2.65076
   R56        2.64659  -0.00006   0.00016  -0.00007   0.00009   2.64668
   R57        2.03304   0.00002  -0.00001   0.00002   0.00001   2.03304
   R58        2.59769   0.00001  -0.00017   0.00003  -0.00013   2.59756
   R59        1.91253   0.00000  -0.00001   0.00000  -0.00001   1.91252
   R60        2.52915  -0.00002   0.00008  -0.00001   0.00007   2.52922
   R61        2.03429   0.00000   0.00002   0.00000   0.00001   2.03431
   R62        3.70888   0.00001   0.00069   0.00000   0.00070   3.70958
   R63        1.85368  -0.00003  -0.00027  -0.00014  -0.00040   1.85328
   R64        2.23075   0.00043   0.00436   0.00388   0.00824   2.23898
   R65        3.62024   0.00004  -0.00061  -0.00009  -0.00069   3.61955
   R66        2.38912  -0.00002  -0.00003   0.00001  -0.00002   2.38911
   R67        2.59308  -0.00003   0.00000   0.00000  -0.00001   2.59308
   R68        2.87014  -0.00001   0.00011  -0.00001   0.00010   2.87024
   R69        4.80999  -0.00014   0.00278   0.00176   0.00454   4.81453
   R70        2.76883   0.00006  -0.00005  -0.00001  -0.00005   2.76878
   R71        1.91387   0.00000   0.00000   0.00000   0.00000   1.91387
   R72        2.89792  -0.00002   0.00008  -0.00002   0.00005   2.89797
   R73        2.07296   0.00001  -0.00006  -0.00002  -0.00008   2.07289
   R74        2.07020  -0.00001   0.00000   0.00001   0.00001   2.07021
   R75        2.41975   0.00004  -0.00004   0.00005   0.00001   2.41976
   R76        2.54668   0.00007   0.00012   0.00002   0.00014   2.54683
   R77        3.97353   0.00001   0.00141   0.00083   0.00225   3.97578
   R78        1.91759   0.00001  -0.00001   0.00001   0.00001   1.91760
   R79        2.78758  -0.00002  -0.00020  -0.00011  -0.00030   2.78728
   R80        2.06869   0.00000   0.00004   0.00002   0.00006   2.06875
   R81        2.06256   0.00000  -0.00001   0.00000  -0.00001   2.06255
   R82        2.07109   0.00001   0.00000  -0.00004  -0.00004   2.07105
   R83        2.07207  -0.00001  -0.00004  -0.00002  -0.00006   2.07202
   R84        2.06879   0.00000   0.00004   0.00002   0.00006   2.06885
   R85        2.06939   0.00000  -0.00001  -0.00001  -0.00002   2.06938
    A1        1.92439   0.00000  -0.00004   0.00002  -0.00002   1.92437
    A2        1.93506   0.00000  -0.00005   0.00000  -0.00005   1.93501
    A3        1.95258   0.00000  -0.00032   0.00003  -0.00029   1.95230
    A4        1.88870   0.00000   0.00011  -0.00001   0.00010   1.88880
    A5        1.87376   0.00000   0.00033  -0.00003   0.00030   1.87406
    A6        1.88702   0.00000  -0.00001  -0.00002  -0.00003   1.88699
    A7        1.98886  -0.00005  -0.00017  -0.00012  -0.00029   1.98857
    A8        1.90836   0.00000   0.00021  -0.00006   0.00014   1.90850
    A9        1.90483   0.00002  -0.00035   0.00013  -0.00022   1.90461
   A10        1.88147   0.00002   0.00033   0.00003   0.00037   1.88184
   A11        1.91945   0.00001   0.00000   0.00002   0.00001   1.91947
   A12        1.85611  -0.00001   0.00001   0.00001   0.00002   1.85613
   A13        2.30804   0.00011   0.00061   0.00014   0.00075   2.30879
   A14        2.14470  -0.00011  -0.00053  -0.00018  -0.00071   2.14399
   A15        1.83045   0.00001  -0.00008   0.00004  -0.00004   1.83041
   A16        1.91978   0.00000   0.00000   0.00000   0.00000   1.91978
   A17        2.24451  -0.00001   0.00015  -0.00008   0.00007   2.24458
   A18        2.11861   0.00001  -0.00012   0.00008  -0.00004   2.11856
   A19        1.89354  -0.00002   0.00011  -0.00009   0.00002   1.89356
   A20        2.19212   0.00001   0.00003   0.00003   0.00006   2.19218
   A21        2.19741   0.00002  -0.00014   0.00007  -0.00007   2.19734
   A22        1.92547   0.00005  -0.00002   0.00010   0.00008   1.92555
   A23        2.15840  -0.00003  -0.00004  -0.00005  -0.00009   2.15831
   A24        2.19931  -0.00002   0.00006  -0.00005   0.00001   2.19933
   A25        1.85555  -0.00003   0.00000  -0.00006  -0.00006   1.85548
   A26        2.24085  -0.00012  -0.00130  -0.00041  -0.00170   2.23914
   A27        2.18596   0.00016   0.00126   0.00047   0.00173   2.18769
   A28        1.93837   0.00001  -0.00033   0.00016  -0.00017   1.93820
   A29        1.93492   0.00000  -0.00003   0.00000  -0.00003   1.93490
   A30        1.93281  -0.00004   0.00021  -0.00016   0.00005   1.93286
   A31        1.88888   0.00000   0.00010  -0.00004   0.00006   1.88895
   A32        1.88459   0.00001  -0.00002   0.00000  -0.00002   1.88457
   A33        1.88230   0.00002   0.00008   0.00003   0.00011   1.88241
   A34        1.96815   0.00008  -0.00061   0.00030  -0.00031   1.96783
   A35        1.91478  -0.00002   0.00010  -0.00009   0.00001   1.91479
   A36        1.91204  -0.00002  -0.00019   0.00007  -0.00012   1.91192
   A37        1.89960  -0.00003   0.00031  -0.00017   0.00013   1.89973
   A38        1.89277  -0.00003   0.00043  -0.00009   0.00034   1.89311
   A39        1.87403   0.00001   0.00000  -0.00004  -0.00004   1.87399
   A40        1.93459  -0.00005  -0.00004  -0.00020  -0.00024   1.93434
   A41        1.93929   0.00001   0.00004  -0.00004   0.00000   1.93929
   A42        1.90666  -0.00002   0.00082  -0.00028   0.00054   1.90720
   A43        1.90362   0.00003  -0.00028   0.00023  -0.00005   1.90357
   A44        1.89094   0.00003  -0.00012   0.00005  -0.00007   1.89086
   A45        1.88752   0.00001  -0.00042   0.00025  -0.00017   1.88735
   A46        2.12149  -0.00002   0.00045   0.00028   0.00073   2.12222
   A47        2.02896   0.00003  -0.00053  -0.00021  -0.00074   2.02821
   A48        2.13191  -0.00001   0.00007  -0.00008  -0.00002   2.13190
   A49        1.79133   0.00010  -0.00078  -0.00064  -0.00142   1.78990
   A50        1.87437  -0.00008   0.00093   0.00083   0.00176   1.87613
   A51        1.93829  -0.00001   0.00007  -0.00003   0.00004   1.93833
   A52        1.92133   0.00001   0.00010   0.00001   0.00011   1.92144
   A53        1.94235  -0.00001  -0.00001  -0.00001  -0.00002   1.94232
   A54        1.88960   0.00000  -0.00005  -0.00001  -0.00005   1.88954
   A55        1.89017   0.00001  -0.00012   0.00005  -0.00007   1.89010
   A56        1.88027   0.00000   0.00000  -0.00002  -0.00001   1.88026
   A57        1.98093  -0.00004   0.00001  -0.00007  -0.00006   1.98087
   A58        1.90012   0.00000   0.00009  -0.00004   0.00005   1.90017
   A59        1.90666   0.00001   0.00002   0.00000   0.00001   1.90667
   A60        1.90129   0.00001  -0.00006   0.00004  -0.00002   1.90127
   A61        1.91393   0.00002  -0.00012   0.00010  -0.00001   1.91391
   A62        1.85677  -0.00001   0.00006  -0.00003   0.00004   1.85681
   A63        2.32174  -0.00008   0.00055  -0.00019   0.00037   2.32211
   A64        2.13388   0.00011  -0.00055   0.00026  -0.00029   2.13359
   A65        1.82743  -0.00003   0.00000  -0.00007  -0.00007   1.82736
   A66        1.91347   0.00003   0.00002   0.00005   0.00007   1.91354
   A67        2.25243  -0.00003   0.00013  -0.00002   0.00010   2.25253
   A68        2.11660  -0.00001  -0.00015  -0.00001  -0.00016   2.11644
   A69        1.90451  -0.00001  -0.00008   0.00005  -0.00003   1.90448
   A70        2.18854  -0.00001  -0.00013  -0.00004  -0.00017   2.18837
   A71        2.18936   0.00002   0.00018   0.00000   0.00017   2.18953
   A72        1.91052   0.00000   0.00004  -0.00004   0.00000   1.91052
   A73        2.19323   0.00001   0.00015   0.00001   0.00016   2.19339
   A74        2.17816  -0.00001  -0.00021   0.00004  -0.00018   2.17798
   A75        1.86879   0.00000   0.00002   0.00002   0.00003   1.86882
   A76        2.19630   0.00015   0.00014  -0.00002   0.00011   2.19641
   A77        2.19454  -0.00015   0.00017   0.00003   0.00020   2.19474
   A78        1.94242   0.00000  -0.00004  -0.00001  -0.00004   1.94238
   A79        1.94016  -0.00001   0.00003  -0.00001   0.00003   1.94019
   A80        1.92596  -0.00001   0.00015  -0.00008   0.00008   1.92603
   A81        1.88926   0.00001  -0.00006   0.00008   0.00002   1.88927
   A82        1.87657   0.00000  -0.00002   0.00000  -0.00003   1.87654
   A83        1.88730   0.00001  -0.00007   0.00002  -0.00005   1.88724
   A84        1.96286  -0.00002  -0.00010  -0.00006  -0.00017   1.96270
   A85        1.90716   0.00000   0.00010  -0.00004   0.00006   1.90723
   A86        1.90590   0.00001   0.00002   0.00000   0.00002   1.90592
   A87        1.91030   0.00001  -0.00008   0.00005  -0.00003   1.91027
   A88        1.91871   0.00001   0.00000   0.00005   0.00005   1.91876
   A89        1.85579   0.00000   0.00007   0.00000   0.00007   1.85586
   A90        2.30607  -0.00007   0.00035  -0.00021   0.00014   2.30620
   A91        2.14855   0.00009  -0.00032   0.00020  -0.00012   2.14843
   A92        1.82857  -0.00001  -0.00003   0.00001  -0.00002   1.82855
   A93        1.91421   0.00002   0.00008   0.00000   0.00007   1.91428
   A94        2.25039  -0.00001  -0.00003  -0.00002  -0.00005   2.25034
   A95        2.11856   0.00000  -0.00006   0.00003  -0.00003   2.11852
   A96        1.90134  -0.00002  -0.00002  -0.00004  -0.00006   1.90128
   A97        2.19115   0.00000  -0.00006   0.00001  -0.00005   2.19111
   A98        2.19050   0.00002   0.00009   0.00002   0.00011   2.19061
   A99        1.91221   0.00003   0.00006   0.00003   0.00009   1.91230
   A100       2.19031   0.00000   0.00013   0.00003   0.00016   2.19047
   A101       2.18036  -0.00004  -0.00017  -0.00007  -0.00023   2.18012
   A102       1.86842  -0.00002  -0.00009   0.00000  -0.00009   1.86833
   A103       2.25242   0.00007  -0.00002  -0.00002  -0.00003   2.25239
   A104       2.15885  -0.00005   0.00011   0.00007   0.00018   2.15904
   A105       1.79270   0.00006   0.00107   0.00090   0.00196   1.79465
   A106       2.06839  -0.00001   0.00107  -0.00109  -0.00002   2.06837
   A107       2.19804  -0.00004   0.00037   0.00167   0.00203   2.20007
   A108       2.01304  -0.00011  -0.00239  -0.00236  -0.00474   2.00830
   A109       2.12515  -0.00015   0.00016  -0.00012   0.00004   2.12519
   A110       2.12383   0.00006  -0.00008   0.00003  -0.00005   2.12378
   A111       2.03410   0.00008  -0.00008   0.00008   0.00000   2.03410
   A112       2.19448   0.00026  -0.00035  -0.00057  -0.00092   2.19356
   A113       2.13822  -0.00009   0.00005  -0.00015  -0.00009   2.13814
   A114       2.07411   0.00005  -0.00010   0.00008  -0.00003   2.07409
   A115       2.06972   0.00004   0.00008   0.00007   0.00015   2.06987
   A116       1.97771   0.00010  -0.00026   0.00005  -0.00021   1.97750
   A117       1.90502   0.00000   0.00000  -0.00003  -0.00003   1.90500
   A118       1.90480  -0.00004   0.00006   0.00007   0.00012   1.90492
   A119       1.82718  -0.00006   0.00034  -0.00018   0.00016   1.82734
   A120       1.94276  -0.00002  -0.00013   0.00005  -0.00007   1.94268
   A121       1.90379   0.00002   0.00001   0.00003   0.00004   1.90383
   A122       2.10963   0.00003   0.00020   0.00004   0.00025   2.10987
   A123       2.04085  -0.00009  -0.00004  -0.00022  -0.00027   2.04058
   A124       2.13202   0.00006  -0.00015   0.00019   0.00003   2.13205
   A125       2.12757  -0.00011  -0.00117  -0.00072  -0.00189   2.12568
   A126       2.06151   0.00000  -0.00006  -0.00006  -0.00012   2.06139
   A127       2.16184   0.00002  -0.00008   0.00012   0.00004   2.16189
   A128       2.04281  -0.00002   0.00010  -0.00009   0.00001   2.04282
   A129       1.91585   0.00000   0.00033   0.00007   0.00040   1.91625
   A130       1.89686   0.00002  -0.00019  -0.00003  -0.00022   1.89665
   A131       1.90436  -0.00003   0.00017  -0.00006   0.00012   1.90447
   A132       1.91408   0.00000  -0.00004   0.00000  -0.00004   1.91404
   A133       1.92904   0.00000   0.00003  -0.00003   0.00000   1.92904
   A134       1.90328   0.00001  -0.00032   0.00006  -0.00026   1.90302
   A135       1.90418   0.00001  -0.00014   0.00009  -0.00005   1.90413
   A136       1.90548   0.00000   0.00003  -0.00010  -0.00007   1.90540
   A137       1.97726  -0.00001   0.00004   0.00003   0.00007   1.97733
   A138       1.87551  -0.00001   0.00000  -0.00006  -0.00006   1.87545
   A139       1.89378   0.00000   0.00013   0.00004   0.00017   1.89395
   A140       1.90496   0.00000  -0.00007   0.00000  -0.00007   1.90489
   A141       1.70002  -0.00006  -0.00006   0.00034   0.00027   1.70030
   A142       1.55124  -0.00002  -0.00108   0.00026  -0.00082   1.55042
   A143       1.66997   0.00007   0.00068   0.00005   0.00074   1.67071
   A144       1.60256   0.00005   0.00004   0.00021   0.00024   1.60280
   A145       1.67300   0.00003   0.00011  -0.00005   0.00006   1.67306
   A146       1.54842   0.00000  -0.00025  -0.00007  -0.00032   1.54811
   A147       1.49595   0.00009   0.00020  -0.00026  -0.00007   1.49588
   A148       1.44771   0.00001   0.00020  -0.00006   0.00014   1.44785
   A149       1.57478   0.00002  -0.00056  -0.00021  -0.00076   1.57401
   A150       1.61022  -0.00007   0.00020  -0.00025  -0.00005   1.61016
   A151       1.47399  -0.00006   0.00077   0.00023   0.00100   1.47499
   A152       1.50077  -0.00007  -0.00015  -0.00034  -0.00048   1.50030
   A153       3.17656  -0.00007  -0.00019  -0.00103  -0.00122   3.17534
   A154       3.19597   0.00003   0.00013   0.00007   0.00020   3.19618
   A155       3.30258  -0.00001  -0.00003   0.00055   0.00052   3.30310
   A156       3.22121   0.00006  -0.00040   0.00031  -0.00009   3.22113
   A157       3.32625  -0.00002  -0.00098  -0.00097  -0.00195   3.32430
   A158       3.00325   0.00000  -0.00087   0.00021  -0.00067   3.00258
   A159       3.03770  -0.00004   0.00062   0.00023   0.00084   3.03854
   A160       3.23239   0.00004  -0.00020  -0.00005  -0.00025   3.23214
    D1        3.11165   0.00000   0.00072  -0.00002   0.00069   3.11234
    D2        1.00515   0.00000   0.00026   0.00006   0.00032   1.00546
    D3       -1.01853   0.00000   0.00033   0.00001   0.00034  -1.01819
    D4        1.02035   0.00000   0.00063  -0.00002   0.00061   1.02096
    D5       -1.08616   0.00000   0.00017   0.00006   0.00023  -1.08592
    D6       -3.10983   0.00000   0.00024   0.00001   0.00026  -3.10957
    D7       -1.08763   0.00000   0.00089  -0.00002   0.00087  -1.08675
    D8        3.08906   0.00000   0.00043   0.00006   0.00050   3.08955
    D9        1.06538  -0.00001   0.00050   0.00001   0.00052   1.06590
   D10       -2.14460   0.00001   0.00537   0.00109   0.00646  -2.13814
   D11        1.00043   0.00000   0.00431   0.00081   0.00511   1.00554
   D12       -0.02314   0.00000   0.00576   0.00096   0.00672  -0.01642
   D13        3.12189  -0.00001   0.00470   0.00067   0.00537   3.12726
   D14        1.99353   0.00001   0.00596   0.00100   0.00695   2.00048
   D15       -1.14462   0.00000   0.00489   0.00071   0.00560  -1.13902
   D16       -3.13791   0.00002  -0.00071  -0.00003  -0.00075  -3.13865
   D17        0.02969   0.00000  -0.00186  -0.00018  -0.00204   0.02765
   D18        0.00070   0.00002   0.00021   0.00021   0.00043   0.00112
   D19       -3.11489   0.00000  -0.00093   0.00007  -0.00086  -3.11576
   D20        3.13916   0.00001   0.00057   0.00002   0.00059   3.13975
   D21       -0.01869   0.00001   0.00092   0.00023   0.00115  -0.01753
   D22        0.00020   0.00000  -0.00024  -0.00020  -0.00045  -0.00024
   D23        3.12554   0.00000   0.00011   0.00001   0.00012   3.12566
   D24       -0.00135  -0.00004  -0.00010  -0.00015  -0.00025  -0.00160
   D25        3.09768  -0.00003  -0.00095  -0.00018  -0.00114   3.09654
   D26        3.11644  -0.00002   0.00095  -0.00002   0.00094   3.11737
   D27       -0.06772  -0.00002   0.00011  -0.00006   0.00005  -0.06767
   D28       -0.00108  -0.00002   0.00019   0.00012   0.00031  -0.00076
   D29        3.14117   0.00000  -0.00012   0.00008  -0.00003   3.14114
   D30       -3.12636  -0.00002  -0.00016  -0.00009  -0.00025  -3.12661
   D31        0.01589   0.00000  -0.00047  -0.00013  -0.00060   0.01529
   D32        0.00147   0.00004  -0.00006   0.00001  -0.00004   0.00143
   D33       -3.09927   0.00004   0.00084   0.00008   0.00092  -3.09835
   D34       -3.14079   0.00001   0.00026   0.00005   0.00032  -3.14048
   D35        0.04165   0.00002   0.00116   0.00012   0.00127   0.04292
   D36        2.00499  -0.00002  -0.00061  -0.00109  -0.00170   2.00330
   D37       -2.60686   0.00001  -0.00063  -0.00111  -0.00174  -2.60861
   D38        0.44393  -0.00003  -0.00043  -0.00106  -0.00150   0.44244
   D39       -1.03270   0.00002  -0.00122  -0.00132  -0.00254  -1.03524
   D40       -1.18663  -0.00003  -0.00165  -0.00115  -0.00280  -1.18943
   D41        0.48470   0.00000  -0.00167  -0.00118  -0.00285   0.48185
   D42       -2.74769  -0.00003  -0.00147  -0.00113  -0.00260  -2.75029
   D43        2.05886   0.00002  -0.00226  -0.00138  -0.00364   2.05521
   D44        1.06592   0.00000   0.00048   0.00016   0.00064   1.06656
   D45       -3.09690   0.00000   0.00053   0.00008   0.00061  -3.09629
   D46       -1.04381   0.00000   0.00048   0.00002   0.00050  -1.04331
   D47       -1.03473   0.00000   0.00060   0.00009   0.00069  -1.03405
   D48        1.08563   0.00000   0.00065   0.00001   0.00066   1.08629
   D49        3.13873   0.00000   0.00059  -0.00005   0.00055   3.13927
   D50       -3.12344   0.00000   0.00038   0.00016   0.00054  -3.12290
   D51       -1.00307   0.00000   0.00043   0.00008   0.00051  -1.00256
   D52        1.05002   0.00000   0.00037   0.00002   0.00040   1.05042
   D53       -1.05832   0.00000   0.00027  -0.00040  -0.00013  -1.05845
   D54        1.06140   0.00000  -0.00010  -0.00027  -0.00036   1.06103
   D55       -3.14072   0.00001  -0.00008  -0.00016  -0.00023  -3.14095
   D56        3.09592  -0.00001   0.00033  -0.00036  -0.00003   3.09589
   D57       -1.06755   0.00000  -0.00003  -0.00023  -0.00027  -1.06782
   D58        1.01352   0.00000  -0.00001  -0.00012  -0.00013   1.01339
   D59        1.06237   0.00000  -0.00007  -0.00017  -0.00024   1.06212
   D60       -3.10111   0.00001  -0.00044  -0.00004  -0.00048  -3.10159
   D61       -1.02003   0.00001  -0.00041   0.00007  -0.00035  -1.02038
   D62       -0.92081   0.00000   0.00189  -0.00224  -0.00035  -0.92117
   D63        2.17786   0.00002   0.00137  -0.00245  -0.00109   2.17678
   D64       -3.06137   0.00000   0.00206  -0.00222  -0.00016  -3.06152
   D65        0.03731   0.00002   0.00154  -0.00243  -0.00089   0.03642
   D66        1.17101  -0.00004   0.00279  -0.00268   0.00012   1.17113
   D67       -2.01350  -0.00002   0.00227  -0.00288  -0.00062  -2.01412
   D68        2.98518  -0.00003  -0.00122  -0.00152  -0.00274   2.98244
   D69       -0.11095  -0.00005  -0.00065  -0.00130  -0.00194  -0.11289
   D70       -2.99544  -0.00002   0.00182   0.00074   0.00256  -2.99288
   D71        0.10296   0.00000   0.00130   0.00054   0.00184   0.10480
   D72        0.06321   0.00005  -0.00134   0.00139   0.00004   0.06325
   D73       -0.04856   0.00001  -0.00210   0.00007  -0.00203  -0.05059
   D74        2.34080   0.00002   0.00207   0.00137   0.00343   2.34424
   D75       -1.03362   0.00000  -0.00001  -0.00006  -0.00008  -1.03370
   D76        1.08701   0.00000  -0.00002  -0.00009  -0.00011   1.08691
   D77        3.10791  -0.00001   0.00012  -0.00015  -0.00003   3.10789
   D78       -3.12612   0.00000  -0.00007  -0.00005  -0.00011  -3.12623
   D79       -1.00549   0.00000  -0.00007  -0.00007  -0.00014  -1.00563
   D80        1.01541   0.00000   0.00007  -0.00013  -0.00006   1.01535
   D81        1.07361   0.00001  -0.00013  -0.00003  -0.00015   1.07346
   D82       -3.08894   0.00000  -0.00013  -0.00005  -0.00018  -3.08912
   D83       -1.06804   0.00000   0.00000  -0.00011  -0.00010  -1.06814
   D84       -0.23491   0.00001  -0.00096  -0.00032  -0.00127  -0.23619
   D85        2.88636  -0.00001  -0.00045  -0.00056  -0.00101   2.88535
   D86       -2.35489   0.00002  -0.00104  -0.00025  -0.00128  -2.35617
   D87        0.76638   0.00000  -0.00053  -0.00049  -0.00102   0.76536
   D88        1.90272   0.00001  -0.00102  -0.00030  -0.00131   1.90141
   D89       -1.25919  -0.00001  -0.00051  -0.00054  -0.00105  -1.26024
   D90        3.11727   0.00001   0.00013   0.00019   0.00033   3.11760
   D91        0.01565  -0.00001   0.00040  -0.00030   0.00010   0.01575
   D92       -0.00656   0.00003  -0.00031   0.00040   0.00010  -0.00646
   D93       -3.10818   0.00001  -0.00004  -0.00009  -0.00013  -3.10831
   D94       -3.11638   0.00000  -0.00011  -0.00004  -0.00015  -3.11653
   D95       -0.01539   0.00000  -0.00088   0.00005  -0.00083  -0.01622
   D96        0.00985  -0.00002   0.00028  -0.00022   0.00006   0.00991
   D97        3.11084  -0.00001  -0.00049  -0.00014  -0.00063   3.11022
   D98        0.00089  -0.00003   0.00022  -0.00044  -0.00022   0.00067
   D99       -2.91904   0.00000  -0.00129  -0.00055  -0.00184  -2.92088
   D100       3.10617  -0.00001  -0.00001   0.00000  -0.00001   3.10616
   D101       0.18624   0.00002  -0.00152  -0.00010  -0.00163   0.18462
   D102      -0.00977   0.00000  -0.00015  -0.00005  -0.00020  -0.00997
   D103       3.07958   0.00000  -0.00068   0.00000  -0.00068   3.07891
   D104      -3.11074  -0.00001   0.00063  -0.00013   0.00050  -3.11024
   D105      -0.02139   0.00000   0.00010  -0.00009   0.00002  -0.02137
   D106       0.00544   0.00002  -0.00004   0.00029   0.00025   0.00569
   D107       2.92565   0.00003   0.00147   0.00039   0.00186   2.92751
   D108      -3.08447   0.00001   0.00047   0.00025   0.00071  -3.08375
   D109      -0.16425   0.00003   0.00197   0.00035   0.00232  -0.16194
   D110      -0.50625  -0.00003  -0.00070  -0.00031  -0.00102  -0.50727
   D111      -2.07055  -0.00001   0.00039  -0.00060  -0.00022  -2.07077
   D112       1.16166   0.00004  -0.00005  -0.00028  -0.00032   1.16134
   D113       2.77368  -0.00003   0.00017  -0.00052  -0.00034   2.77333
   D114       2.89724  -0.00002  -0.00247  -0.00044  -0.00291   2.89433
   D115       1.33294   0.00000  -0.00138  -0.00073  -0.00211   1.33083
   D116      -1.71803   0.00005  -0.00181  -0.00040  -0.00221  -1.72024
   D117      -0.10601  -0.00002  -0.00160  -0.00064  -0.00224  -0.10825
   D118      -1.05098  -0.00001   0.00042  -0.00032   0.00010  -1.05088
   D119       3.10713  -0.00001   0.00052  -0.00032   0.00020   3.10733
   D120       1.08390   0.00000   0.00037  -0.00030   0.00007   1.08397
   D121       1.05642   0.00000   0.00034  -0.00023   0.00011   1.05653
   D122      -1.06865   0.00000   0.00044  -0.00023   0.00021  -1.06844
   D123      -3.09188   0.00001   0.00029  -0.00021   0.00008  -3.09180
   D124      -3.13289   0.00000   0.00037  -0.00026   0.00011  -3.13277
   D125       1.02523   0.00000   0.00047  -0.00026   0.00021   1.02544
   D126      -0.99800   0.00000   0.00032  -0.00024   0.00008  -0.99792
   D127       0.49593  -0.00001  -0.00086  -0.00182  -0.00268   0.49325
   D128      -2.64558   0.00001  -0.00087  -0.00172  -0.00260  -2.64818
   D129       2.61922  -0.00002  -0.00085  -0.00187  -0.00273   2.61649
   D130      -0.52229   0.00000  -0.00087  -0.00178  -0.00265  -0.52494
   D131      -1.63170  -0.00001  -0.00082  -0.00181  -0.00263  -1.63433
   D132       1.50998   0.00001  -0.00083  -0.00172  -0.00255   1.50743
   D133      -3.13408   0.00000   0.00023   0.00019   0.00041  -3.13366
   D134      -0.00146   0.00000  -0.00071   0.00020  -0.00052  -0.00198
   D135       0.00744  -0.00001   0.00024   0.00011   0.00035   0.00779
   D136       3.14006  -0.00001  -0.00070   0.00012  -0.00058   3.13947
   D137       3.13399  -0.00001  -0.00018  -0.00029  -0.00046   3.13353
   D138       0.01229   0.00001  -0.00109   0.00024  -0.00085   0.01145
   D139      -0.00753   0.00000  -0.00019  -0.00021  -0.00040  -0.00794
   D140      -3.12924   0.00002  -0.00110   0.00032  -0.00079  -3.13002
   D141      -0.00467   0.00002  -0.00020   0.00004  -0.00016  -0.00484
   D142       3.04853   0.00004  -0.00008   0.00078   0.00070   3.04923
   D143      -3.13808   0.00002   0.00065   0.00003   0.00068  -3.13740
   D144      -0.08488   0.00003   0.00077   0.00077   0.00155  -0.08333
   D145       0.00496   0.00002   0.00007   0.00025   0.00032   0.00528
   D146      -3.11082   0.00003  -0.00090   0.00061  -0.00029  -3.11110
   D147       3.12667  -0.00001   0.00098  -0.00028   0.00070   3.12737
   D148       0.01089   0.00001   0.00001   0.00008   0.00010   0.01099
   D149      -0.00022  -0.00002   0.00008  -0.00018  -0.00010  -0.00032
   D150      -3.05933  -0.00004  -0.00002  -0.00087  -0.00089  -3.06022
   D151       3.11574  -0.00003   0.00105  -0.00053   0.00051   3.11625
   D152       0.05663  -0.00006   0.00094  -0.00122  -0.00028   0.05634
   D153      -1.53486   0.00002   0.00032   0.00138   0.00170  -1.53316
   D154       0.16385  -0.00005   0.00014   0.00175   0.00189   0.16574
   D155       1.64610   0.00004   0.00035   0.00148   0.00183   1.64793
   D156      -3.13734  -0.00003   0.00027   0.00117   0.00144  -3.13590
   D157       1.50513   0.00004   0.00044   0.00223   0.00268   1.50781
   D158      -3.07934  -0.00002   0.00027   0.00260   0.00287  -3.07648
   D159      -1.59709   0.00006   0.00048   0.00233   0.00280  -1.59429
   D160      -0.09735  -0.00001   0.00040   0.00202   0.00242  -0.09493
   D161       0.00638   0.00001   0.00181  -0.00007   0.00174   0.00811
   D162      -2.50391   0.00001  -0.00129  -0.00261  -0.00391  -2.50782
   D163       1.70562  -0.00001   0.00357   0.00331   0.00689   1.71250
   D164       0.00716   0.00005   0.00367   0.00298   0.00665   0.01381
   D165      -1.48782  -0.00004   0.00349   0.00324   0.00673  -1.48109
   D166      -2.98437   0.00003   0.00362   0.00354   0.00716  -2.97721
   D167      -0.64493  -0.00005  -0.00070   0.00082   0.00011  -0.64482
   D168      -2.34338   0.00001  -0.00061   0.00049  -0.00012  -2.34351
   D169       2.44482  -0.00007  -0.00079   0.00075  -0.00004   2.44477
   D170       0.94827  -0.00001  -0.00066   0.00105   0.00038   0.94865
   D171       0.83992   0.00000  -0.00119   0.00120   0.00002   0.83993
   D172      -2.31774   0.00001  -0.00072   0.00031  -0.00040  -2.31814
   D173       0.08676   0.00003  -0.00030  -0.00052  -0.00082   0.08595
   D174      -3.10658   0.00003   0.00035  -0.00036   0.00000  -3.10658
   D175      -3.03955   0.00003  -0.00075   0.00033  -0.00042  -3.03996
   D176       0.05030   0.00002  -0.00010   0.00049   0.00040   0.05069
   D177      -1.16130   0.00001   0.00255   0.00291   0.00546  -1.15584
   D178       0.88365   0.00000   0.00249   0.00283   0.00532   0.88897
   D179       3.01038   0.00000   0.00245   0.00278   0.00523   3.01561
   D180       1.96502   0.00001   0.00300   0.00207   0.00507   1.97009
   D181      -2.27321   0.00001   0.00294   0.00198   0.00492  -2.26829
   D182      -0.14649   0.00001   0.00290   0.00193   0.00484  -0.14165
   D183       3.08306   0.00002   0.00157  -0.00100   0.00057   3.08363
   D184       1.39965   0.00000   0.00150  -0.00098   0.00052   1.40017
   D185      -1.65474   0.00003   0.00131  -0.00105   0.00026  -1.65449
   D186      -0.18385  -0.00003   0.00206  -0.00082   0.00124  -0.18261
   D187      -1.54113   0.00003  -0.00062  -0.00009  -0.00070  -1.54183
   D188       0.48746   0.00001  -0.00035  -0.00030  -0.00065   0.48681
   D189       2.56664   0.00001  -0.00031  -0.00024  -0.00055   2.56609
   D190       1.65209   0.00003  -0.00126  -0.00025  -0.00151   1.65058
   D191      -2.60251   0.00002  -0.00100  -0.00047  -0.00146  -2.60397
   D192      -0.52333   0.00002  -0.00096  -0.00040  -0.00136  -0.52469
   D193       0.87519   0.00002   0.00082  -0.00122  -0.00039   0.87480
   D194      -2.30554   0.00001   0.00097  -0.00111  -0.00014  -2.30568
   D195      -1.19884   0.00000   0.00075  -0.00110  -0.00035  -1.19918
   D196       1.90362  -0.00001   0.00090  -0.00099  -0.00009   1.90353
   D197       3.02992   0.00003   0.00060  -0.00106  -0.00045   3.02947
   D198      -0.15081   0.00002   0.00075  -0.00095  -0.00020  -0.15101
   D199       0.87232   0.00007  -0.00002   0.00175   0.00173   0.87405
   D200      -2.22806   0.00008  -0.00018   0.00164   0.00147  -2.22659
   D201       0.00055   0.00001  -0.00122  -0.00032  -0.00154  -0.00099
   D202      -2.93771   0.00003  -0.00101  -0.00015  -0.00116  -2.93887
   D203       3.10246   0.00000  -0.00106  -0.00021  -0.00127   3.10118
   D204       0.16420   0.00002  -0.00085  -0.00004  -0.00090   0.16330
   D205       2.17747   0.00001  -0.00009  -0.00075  -0.00084   2.17663
   D206      -2.55436  -0.00001  -0.00119  -0.00050  -0.00169  -2.55605
   D207       0.51008  -0.00006  -0.00079  -0.00079  -0.00158   0.50850
   D208      -1.10724   0.00000  -0.00095  -0.00055  -0.00150  -1.10874
   D209      -2.45611  -0.00002   0.00515   0.00295   0.00810  -2.44801
   D210      -0.36277  -0.00001   0.00519   0.00296   0.00816  -0.35461
   D211       1.71075  -0.00001   0.00480   0.00298   0.00778   1.71853
   D212       0.88681   0.00000   0.00538   0.00311   0.00849   0.89530
   D213       2.98016   0.00001   0.00542   0.00313   0.00854   2.98870
   D214      -1.22951   0.00001   0.00502   0.00315   0.00817  -1.22134
         Item               Value     Threshold  Converged?
 Maximum Force            0.000432     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.022837     0.001800     NO 
 RMS     Displacement     0.004377     0.001200     NO 
 Predicted change in Energy=-4.131526D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.150875   -2.698988   -3.374370
      2          6           0       -3.397224   -1.354390   -3.549741
      3          6           0       -2.143000   -1.245630   -2.725866
      4          6           0       -1.732747   -0.330975   -1.765354
      5          7           0       -1.084731   -2.161576   -2.826305
      6          6           0       -0.094554   -1.782817   -1.948015
      7          7           0       -0.456169   -0.674340   -1.289168
      8          6           0       -5.242022   -0.738777   -0.110893
      9          6           0       -5.840722    0.310186    0.851173
     10          6           0       -5.135057    1.685565    0.752087
     11          6           0       -3.658664    1.563687    1.106841
     12          8           0       -3.277811    1.024523    2.189887
     13          8           0       -2.787055    2.011817    0.184954
     14          6           0       -2.266081   -3.810016    3.270775
     15          6           0       -0.842038   -3.579726    3.822432
     16          6           0       -0.061197   -2.543105    3.056185
     17          6           0       -0.256287   -1.926879    1.829760
     18          7           0        1.119033   -1.969282    3.559985
     19          6           0        1.586743   -1.041340    2.662297
     20          7           0        0.772081   -0.998421    1.599104
     21          6           0        4.621788   -4.064739   -1.299790
     22          6           0        5.102535   -2.670616   -1.757965
     23          6           0        4.079140   -1.596757   -1.502073
     24          6           0        3.079247   -1.472423   -0.548967
     25          7           0        3.977941   -0.434069   -2.280239
     26          6           0        2.945101    0.335480   -1.800162
     27          7           0        2.383626   -0.273358   -0.748782
     28          1           0       -5.067101   -2.701915   -3.976331
     29          1           0       -4.428989   -2.856731   -2.326360
     30          1           0       -3.542318   -3.554415   -3.698856
     31          1           0       -4.057869   -0.528272   -3.265276
     32          1           0       -3.161122   -1.209565   -4.615045
     33          1           0       -2.266861    0.522176   -1.376475
     34          1           0       -1.062257   -2.971254   -3.432092
     35          1           0        0.832103   -2.318422   -1.825771
     36          1           0       -4.184520   -0.922889    0.115499
     37          1           0       -5.316512   -0.400659   -1.154198
     38          1           0       -5.777826   -1.693836   -0.027379
     39          1           0       -6.910011    0.443432    0.635324
     40          1           0       -5.757440   -0.049495    1.884227
     41          1           0       -5.227522    2.104890   -0.255975
     42          1           0       -5.603616    2.385336    1.457957
     43          1           0       -2.851451   -2.883521    3.292426
     44          1           0       -2.787492   -4.559818    3.876081
     45          1           0       -2.238339   -4.175876    2.236519
     46          1           0       -0.914363   -3.266500    4.874765
     47          1           0       -0.293069   -4.533899    3.819430
     48          1           0       -1.060739   -2.055381    1.126634
     49          1           0        1.535502   -2.178855    4.458338
     50          1           0        2.444263   -0.405085    2.805725
     51          1           0        4.409392   -4.079013   -0.223784
     52          1           0        3.712013   -4.364922   -1.833374
     53          1           0        5.394632   -4.817062   -1.493454
     54          1           0        5.338953   -2.702825   -2.831486
     55          1           0        6.041933   -2.424160   -1.241607
     56          1           0        2.812176   -2.149763    0.243066
     57          1           0        4.558989   -0.207137   -3.077208
     58          1           0        2.617371    1.272367   -2.216946
     59          8           0       -0.671156    1.262416    1.067073
     60          1           0       -1.011380    0.867521    1.897798
     61          1           0       -1.653231    1.681526    0.553582
     62          6           0        3.113392    2.658388    1.327602
     63          8           0        2.510974    1.587608    1.625728
     64          7           0        2.441716    3.757421    0.854420
     65          6           0        0.980379    3.807101    0.760831
     66          6           0        0.438958    3.267849   -0.568758
     67          8           0        0.817249    2.130686   -1.019748
     68          7           0       -0.478588    4.022654   -1.204944
     69          1           0        0.548335    3.149008    1.524699
     70          1           0        0.643567    4.833916    0.940671
     71          1           0        2.972021    4.581987    0.600288
     72          1           0       -0.759707    4.897476   -0.774394
     73          6           0       -1.278712    3.551659   -2.351019
     74          1           0       -1.376210    4.353747   -3.089666
     75          1           0       -0.772859    2.696238   -2.802285
     76          1           0       -2.265640    3.235848   -1.994163
     77          6           0        4.616229    2.801369    1.494892
     78          1           0        4.863725    2.762121    2.562336
     79          1           0        5.113992    1.954804    1.011036
     80          1           0        5.011193    3.734858    1.080439
     81         27           0        0.787049    0.398880    0.174528
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1010439      0.0743990      0.0675838
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5178.8114708592 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34262 LenP2D=  125343.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.40D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000056    0.000112   -0.000528 Ang=   0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7601 S= 0.5050
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44091543     A.U. after   33 cycles
            NFock= 33  Conv=0.81D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7603 S= 0.5051
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7603,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34262 LenP2D=  125343.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000973    0.000032999    0.000040123
      3        6          -0.000056786   -0.000051704   -0.000074699
      4        6           0.000024657   -0.000010192    0.000009909
      5        7           0.000086621    0.000025608    0.000040794
      6        6          -0.000121809    0.000019415   -0.000010962
      7        7           0.000065523    0.000056897   -0.000027011
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000012376    0.000143449    0.000057334
     10        6           0.000099749   -0.000281206   -0.000021256
     11        6          -0.000124260    0.000208761    0.000001936
     12        8          -0.000015570   -0.000131575    0.000009003
     13        8           0.000301339   -0.000018543    0.000020376
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000009771   -0.000010176    0.000059674
     16        6           0.000175884    0.000082138   -0.000170426
     17        6           0.000017174   -0.000120735    0.000000450
     18        7          -0.000096785   -0.000009567    0.000007085
     19        6           0.000026148   -0.000102919    0.000079611
     20        7          -0.000169465    0.000266901    0.000016655
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000024483    0.000006014   -0.000056376
     23        6           0.000166408   -0.000157173    0.000148811
     24        6          -0.000150707   -0.000052755    0.000012227
     25        7           0.000046468    0.000071952   -0.000062336
     26        6           0.000016605   -0.000054935   -0.000167495
     27        7           0.000004599    0.000083844    0.000021867
     28        1          -0.000004452    0.000009730    0.000006871
     29        1          -0.000003262    0.000000678    0.000000177
     30        1          -0.000009288    0.000017410    0.000010512
     31        1          -0.000010365    0.000010268   -0.000008872
     32        1           0.000010105   -0.000018684   -0.000012622
     33        1          -0.000027771    0.000041237    0.000001959
     34        1          -0.000005142   -0.000011907    0.000014701
     35        1          -0.000011551   -0.000003125   -0.000004672
     36        1          -0.000008162    0.000000260    0.000020414
     37        1           0.000007058    0.000002882   -0.000004344
     38        1          -0.000014827   -0.000015053   -0.000019713
     39        1          -0.000004174   -0.000019020    0.000009681
     40        1           0.000006623   -0.000026306   -0.000014485
     41        1          -0.000016903    0.000035643   -0.000017894
     42        1          -0.000034843    0.000084229   -0.000017680
     43        1           0.000009352    0.000006143   -0.000013847
     44        1           0.000000019    0.000001509    0.000001427
     45        1           0.000004947    0.000010692   -0.000003057
     46        1          -0.000008362    0.000007282    0.000000019
     47        1          -0.000012350    0.000003646   -0.000013997
     48        1           0.000002546    0.000019932    0.000002816
     49        1           0.000007728    0.000007990    0.000003616
     50        1           0.000000762    0.000010891   -0.000000989
     51        1           0.000015041   -0.000002020    0.000001865
     52        1           0.000011239   -0.000011801    0.000002737
     53        1           0.000009564   -0.000009344    0.000002344
     54        1           0.000003208    0.000017804    0.000002759
     55        1           0.000008172    0.000003812    0.000007716
     56        1          -0.000008443    0.000021310   -0.000009992
     57        1          -0.000021543    0.000019037    0.000030231
     58        1          -0.000052024    0.000045958    0.000047074
     59        8           0.000240904   -0.000077604   -0.000138256
     60        1           0.000141250    0.000146735    0.000020163
     61        1          -0.000550613   -0.000223386    0.000130823
     62        6           0.000157962   -0.000006007   -0.000223748
     63        8          -0.000230762   -0.000080991    0.000349892
     64        7           0.000060978   -0.000036118    0.000018199
     65        6           0.000005365    0.000001992    0.000062979
     66        6          -0.000122103    0.000068884   -0.000049440
     67        8           0.000106976    0.000021996   -0.000148370
     68        7          -0.000002929   -0.000037858   -0.000022282
     69        1          -0.000033253    0.000027923    0.000011823
     70        1           0.000009950   -0.000000143    0.000014621
     71        1          -0.000013364   -0.000005222   -0.000013028
     72        1           0.000011410   -0.000025442    0.000018752
     73        6          -0.000014486    0.000034566    0.000027172
     74        1          -0.000014300   -0.000001283   -0.000014302
     75        1           0.000003524   -0.000019965    0.000017119
     76        1          -0.000012215   -0.000004075   -0.000017165
     77        6          -0.000029449    0.000014578    0.000019856
     78        1          -0.000000582    0.000004325    0.000007360
     79        1           0.000010288    0.000002574   -0.000003103
     80        1          -0.000003527   -0.000003083   -0.000005560
     81       27           0.000205547   -0.000047090    0.000003069
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000550613 RMS     0.000081161

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000355103 RMS     0.000042518
 Search for a local minimum.
 Step number  24 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24
 DE= -6.73D-06 DEPred=-4.13D-06 R= 1.63D+00
 TightC=F SS=  1.41D+00  RLast= 4.25D-02 DXNew= 1.0693D+00 1.2740D-01
 Trust test= 1.63D+00 RLast= 4.25D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  0  1  1  0
     Eigenvalues ---    0.00109   0.00177   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00250   0.00349   0.00369   0.00433
     Eigenvalues ---    0.00520   0.00532   0.00605   0.00722   0.00743
     Eigenvalues ---    0.00819   0.00969   0.01194   0.01264   0.01324
     Eigenvalues ---    0.01359   0.01376   0.01450   0.01526   0.01567
     Eigenvalues ---    0.01652   0.01743   0.01784   0.01834   0.01841
     Eigenvalues ---    0.01886   0.01925   0.02004   0.02042   0.02146
     Eigenvalues ---    0.02159   0.02202   0.02257   0.02275   0.02310
     Eigenvalues ---    0.02357   0.02466   0.02574   0.02670   0.02970
     Eigenvalues ---    0.03006   0.03533   0.03702   0.03872   0.04002
     Eigenvalues ---    0.04057   0.04165   0.04191   0.04510   0.04705
     Eigenvalues ---    0.04899   0.05163   0.05326   0.05354   0.05381
     Eigenvalues ---    0.05392   0.05395   0.05407   0.05437   0.05481
     Eigenvalues ---    0.05505   0.05511   0.05536   0.05610   0.05794
     Eigenvalues ---    0.06242   0.06739   0.06842   0.06894   0.07050
     Eigenvalues ---    0.07432   0.07470   0.07517   0.07667   0.08092
     Eigenvalues ---    0.08171   0.08351   0.09087   0.09182   0.09359
     Eigenvalues ---    0.09504   0.09559   0.09701   0.09999   0.10218
     Eigenvalues ---    0.10792   0.11716   0.11960   0.12249   0.12763
     Eigenvalues ---    0.12869   0.12965   0.13051   0.13642   0.13977
     Eigenvalues ---    0.15198   0.15790   0.15880   0.15961   0.15980
     Eigenvalues ---    0.15985   0.15987   0.15990   0.15991   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16005   0.16006   0.16006   0.16008   0.16018
     Eigenvalues ---    0.16023   0.16031   0.16061   0.16149   0.16258
     Eigenvalues ---    0.16373   0.17101   0.17456   0.20374   0.21363
     Eigenvalues ---    0.21508   0.21659   0.22134   0.22292   0.22406
     Eigenvalues ---    0.22776   0.22894   0.23094   0.23146   0.23536
     Eigenvalues ---    0.23582   0.24014   0.24318   0.24576   0.24779
     Eigenvalues ---    0.24859   0.25031   0.26550   0.26797   0.27641
     Eigenvalues ---    0.27944   0.28003   0.28120   0.28172   0.29179
     Eigenvalues ---    0.30005   0.30283   0.30774   0.31450   0.31606
     Eigenvalues ---    0.31732   0.33594   0.33628   0.33642   0.33684
     Eigenvalues ---    0.33694   0.33755   0.33762   0.33778   0.33813
     Eigenvalues ---    0.33861   0.33981   0.33985   0.33997   0.34024
     Eigenvalues ---    0.34043   0.34060   0.34076   0.34096   0.34101
     Eigenvalues ---    0.34159   0.34165   0.34173   0.34183   0.34212
     Eigenvalues ---    0.34232   0.34243   0.34259   0.34285   0.34305
     Eigenvalues ---    0.34604   0.35192   0.35592   0.36034   0.36299
     Eigenvalues ---    0.36310   0.36337   0.36366   0.36452   0.39043
     Eigenvalues ---    0.39529   0.39802   0.42426   0.42576   0.42716
     Eigenvalues ---    0.45094   0.45163   0.45353   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45702   0.46910   0.48666   0.48910
     Eigenvalues ---    0.49039   0.49069   0.50813   0.54843   0.55014
     Eigenvalues ---    0.55356   0.55795   0.56194   0.71422   0.71566
     Eigenvalues ---    0.749131000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-2.04254115D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.96214   -0.66409   -0.44289   -0.10662    0.25145
 Iteration  1 RMS(Cart)=  0.00584456 RMS(Int)=  0.00001006
 Iteration  2 RMS(Cart)=  0.00003042 RMS(Int)=  0.00000182
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000182
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00005   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00005   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00003   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00003   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00002   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00005   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00002   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00002   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00005   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00003   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93163  -0.00004   0.00027  -0.00009   0.00018   2.93181
    R2        2.07167   0.00001   0.00002   0.00001   0.00003   2.07170
    R3        2.07057   0.00000  -0.00006   0.00001  -0.00005   2.07052
    R4        2.07645   0.00001  -0.00007   0.00001  -0.00006   2.07639
    R5        2.84319  -0.00002  -0.00007  -0.00004  -0.00011   2.84308
    R6        2.06996   0.00000   0.00000   0.00000   0.00001   2.06996
    R7        2.08006  -0.00001  -0.00001  -0.00001  -0.00003   2.08004
    R8        2.62358  -0.00004  -0.00005  -0.00005  -0.00010   2.62348
    R9        2.65167   0.00003   0.00016   0.00003   0.00018   2.65185
   R10        2.65525   0.00001   0.00025  -0.00002   0.00023   2.65548
   R11        2.03913  -0.00002  -0.00002  -0.00004  -0.00006   2.03906
   R12        2.60159  -0.00004  -0.00015  -0.00002  -0.00017   2.60142
   R13        1.91139   0.00000   0.00001   0.00000   0.00001   1.91140
   R14        2.53080  -0.00001  -0.00008  -0.00001  -0.00009   2.53071
   R15        2.03574  -0.00001   0.00000  -0.00001  -0.00001   2.03573
   R16        4.15731   0.00001   0.00045  -0.00081  -0.00036   4.15695
   R17        2.91798  -0.00001   0.00024  -0.00007   0.00017   2.91816
   R18        2.07308  -0.00001   0.00002  -0.00001   0.00002   2.07309
   R19        2.07729  -0.00001  -0.00003  -0.00002  -0.00005   2.07724
   R20        2.07543  -0.00001  -0.00006   0.00000  -0.00007   2.07536
   R21        2.92722   0.00010  -0.00022   0.00027   0.00004   2.92726
   R22        2.07674   0.00001  -0.00002   0.00000  -0.00002   2.07672
   R23        2.07311   0.00000  -0.00001   0.00002   0.00001   2.07312
   R24        2.87862  -0.00005   0.00003  -0.00018  -0.00015   2.87847
   R25        2.07058  -0.00003   0.00003  -0.00005  -0.00002   2.07056
   R26        2.07653  -0.00002   0.00001  -0.00006  -0.00005   2.07649
   R27        2.39685  -0.00003  -0.00076  -0.00042  -0.00119   2.39567
   R28        2.54265   0.00008   0.00082   0.00053   0.00135   2.54399
   R29        4.32854   0.00005   0.01369   0.01010   0.02380   4.35233
   R30        2.33787  -0.00026  -0.00850  -0.00544  -0.01395   2.32392
   R31        2.91855   0.00003   0.00002   0.00004   0.00006   2.91861
   R32        2.07140  -0.00001   0.00001  -0.00001   0.00000   2.07141
   R33        2.07049   0.00000   0.00001   0.00000   0.00001   2.07050
   R34        2.07381   0.00000   0.00000   0.00000  -0.00001   2.07380
   R35        2.84806   0.00001   0.00005  -0.00002   0.00003   2.84809
   R36        2.07934   0.00000  -0.00002   0.00000  -0.00001   2.07933
   R37        2.08026   0.00000  -0.00002  -0.00001  -0.00003   2.08023
   R38        2.61979   0.00008  -0.00011   0.00008  -0.00002   2.61976
   R39        2.65641  -0.00006   0.00036  -0.00009   0.00027   2.65668
   R40        2.65422  -0.00008  -0.00015  -0.00007  -0.00022   2.65401
   R41        2.03358   0.00000   0.00003   0.00001   0.00004   2.03361
   R42        2.59497   0.00006  -0.00008   0.00007  -0.00001   2.59496
   R43        1.91264   0.00000  -0.00001   0.00000  -0.00001   1.91264
   R44        2.53244  -0.00003   0.00003  -0.00004  -0.00001   2.53243
   R45        2.03594  -0.00001   0.00008  -0.00001   0.00007   2.03601
   R46        3.77098   0.00012  -0.00071   0.00041  -0.00030   3.77068
   R47        2.91816   0.00001   0.00001   0.00001   0.00002   2.91817
   R48        2.07277  -0.00001   0.00000  -0.00001   0.00000   2.07276
   R49        2.07226  -0.00001   0.00000  -0.00001  -0.00001   2.07225
   R50        2.07077   0.00000   0.00001   0.00000   0.00000   2.07077
   R51        2.84464   0.00000   0.00002  -0.00002   0.00000   2.84465
   R52        2.07816   0.00000  -0.00001   0.00001   0.00000   2.07817
   R53        2.07856   0.00000  -0.00002   0.00002   0.00000   2.07855
   R54        2.62097   0.00011  -0.00014   0.00005  -0.00009   2.62088
   R55        2.65076  -0.00010   0.00025  -0.00008   0.00017   2.65093
   R56        2.64668  -0.00009   0.00004  -0.00005  -0.00001   2.64666
   R57        2.03304   0.00002   0.00002   0.00003   0.00004   2.03309
   R58        2.59756   0.00006  -0.00013   0.00008  -0.00005   2.59751
   R59        1.91252   0.00000  -0.00001   0.00000  -0.00001   1.91252
   R60        2.52922  -0.00006   0.00007  -0.00004   0.00003   2.52926
   R61        2.03431  -0.00001   0.00001  -0.00001   0.00000   2.03431
   R62        3.70958  -0.00002   0.00072   0.00001   0.00072   3.71030
   R63        1.85328  -0.00002  -0.00037  -0.00017  -0.00053   1.85275
   R64        2.23898   0.00036   0.00747   0.00471   0.01218   2.25117
   R65        3.61955   0.00002  -0.00048  -0.00015  -0.00063   3.61892
   R66        2.38911  -0.00001  -0.00003   0.00003   0.00000   2.38910
   R67        2.59308   0.00000   0.00001   0.00004   0.00005   2.59313
   R68        2.87024  -0.00003   0.00007  -0.00004   0.00004   2.87027
   R69        4.81453  -0.00017   0.00272   0.00123   0.00395   4.81848
   R70        2.76878   0.00007   0.00002   0.00000   0.00002   2.76879
   R71        1.91387   0.00000  -0.00001   0.00000  -0.00001   1.91386
   R72        2.89797  -0.00004   0.00003  -0.00004  -0.00001   2.89796
   R73        2.07289   0.00002  -0.00006   0.00004  -0.00002   2.07287
   R74        2.07021  -0.00001   0.00000  -0.00001  -0.00001   2.07019
   R75        2.41976   0.00004   0.00003  -0.00004  -0.00001   2.41975
   R76        2.54683   0.00006   0.00017   0.00003   0.00020   2.54703
   R77        3.97578  -0.00006   0.00130   0.00032   0.00162   3.97740
   R78        1.91760   0.00001   0.00000   0.00001   0.00001   1.91761
   R79        2.78728   0.00003  -0.00027   0.00000  -0.00027   2.78701
   R80        2.06875  -0.00001   0.00004   0.00004   0.00008   2.06883
   R81        2.06255   0.00000  -0.00001  -0.00003  -0.00003   2.06252
   R82        2.07105   0.00001  -0.00002  -0.00001  -0.00003   2.07101
   R83        2.07202  -0.00001  -0.00006  -0.00004  -0.00010   2.07192
   R84        2.06885   0.00001   0.00006   0.00005   0.00011   2.06896
   R85        2.06938   0.00000  -0.00002   0.00000  -0.00002   2.06936
    A1        1.92437   0.00001   0.00000   0.00003   0.00002   1.92440
    A2        1.93501   0.00000  -0.00007   0.00000  -0.00008   1.93493
    A3        1.95230   0.00002  -0.00030   0.00007  -0.00024   1.95206
    A4        1.88880   0.00000   0.00011  -0.00002   0.00009   1.88889
    A5        1.87406  -0.00002   0.00032  -0.00006   0.00026   1.87433
    A6        1.88699  -0.00001  -0.00003  -0.00002  -0.00004   1.88695
    A7        1.98857  -0.00003  -0.00039  -0.00010  -0.00048   1.98809
    A8        1.90850   0.00000   0.00014  -0.00005   0.00009   1.90859
    A9        1.90461   0.00003  -0.00022   0.00014  -0.00008   1.90453
   A10        1.88184   0.00001   0.00046   0.00000   0.00046   1.88230
   A11        1.91947   0.00000   0.00001   0.00000   0.00002   1.91948
   A12        1.85613   0.00000   0.00003   0.00001   0.00004   1.85617
   A13        2.30879   0.00004   0.00095  -0.00004   0.00091   2.30970
   A14        2.14399  -0.00005  -0.00088   0.00002  -0.00086   2.14313
   A15        1.83041   0.00001  -0.00007   0.00002  -0.00005   1.83035
   A16        1.91978   0.00001   0.00004  -0.00001   0.00003   1.91980
   A17        2.24458  -0.00003   0.00008  -0.00015  -0.00007   2.24452
   A18        2.11856   0.00003  -0.00009   0.00015   0.00006   2.11863
   A19        1.89356  -0.00003   0.00003  -0.00003   0.00000   1.89356
   A20        2.19218   0.00000   0.00005  -0.00001   0.00003   2.19221
   A21        2.19734   0.00003  -0.00006   0.00003  -0.00003   2.19731
   A22        1.92555   0.00004   0.00011   0.00000   0.00011   1.92566
   A23        2.15831  -0.00002  -0.00011   0.00002  -0.00010   2.15821
   A24        2.19933  -0.00002   0.00000  -0.00002  -0.00001   2.19931
   A25        1.85548  -0.00002  -0.00010   0.00001  -0.00009   1.85540
   A26        2.23914  -0.00003  -0.00203  -0.00033  -0.00236   2.23679
   A27        2.18769   0.00005   0.00205   0.00033   0.00237   2.19006
   A28        1.93820   0.00003  -0.00020   0.00016  -0.00003   1.93816
   A29        1.93490   0.00001   0.00000   0.00000   0.00000   1.93490
   A30        1.93286  -0.00005  -0.00001  -0.00014  -0.00015   1.93271
   A31        1.88895  -0.00002   0.00008  -0.00005   0.00002   1.88897
   A32        1.88457   0.00001   0.00001   0.00000   0.00001   1.88457
   A33        1.88241   0.00001   0.00013   0.00003   0.00016   1.88256
   A34        1.96783   0.00012  -0.00021   0.00032   0.00012   1.96795
   A35        1.91479  -0.00003   0.00000  -0.00007  -0.00007   1.91472
   A36        1.91192  -0.00002  -0.00017   0.00009  -0.00007   1.91185
   A37        1.89973  -0.00004   0.00013  -0.00020  -0.00008   1.89966
   A38        1.89311  -0.00006   0.00029  -0.00014   0.00016   1.89327
   A39        1.87399   0.00002  -0.00003  -0.00002  -0.00006   1.87394
   A40        1.93434  -0.00007  -0.00017  -0.00024  -0.00041   1.93393
   A41        1.93929   0.00001   0.00003  -0.00009  -0.00006   1.93923
   A42        1.90720  -0.00005   0.00045  -0.00034   0.00011   1.90731
   A43        1.90357   0.00004   0.00000   0.00023   0.00023   1.90380
   A44        1.89086   0.00006  -0.00013   0.00016   0.00003   1.89089
   A45        1.88735   0.00002  -0.00018   0.00030   0.00012   1.88747
   A46        2.12222  -0.00001   0.00063   0.00042   0.00107   2.12328
   A47        2.02821   0.00003  -0.00060  -0.00029  -0.00088   2.02733
   A48        2.13190  -0.00002  -0.00006  -0.00012  -0.00020   2.13170
   A49        1.78990   0.00008  -0.00105  -0.00090  -0.00195   1.78796
   A50        1.87613  -0.00008   0.00127   0.00098   0.00224   1.87837
   A51        1.93833  -0.00001   0.00004  -0.00003   0.00001   1.93834
   A52        1.92144   0.00000   0.00012  -0.00002   0.00010   1.92154
   A53        1.94232   0.00000  -0.00003   0.00001  -0.00002   1.94230
   A54        1.88954   0.00000  -0.00006   0.00000  -0.00006   1.88948
   A55        1.89010   0.00001  -0.00004   0.00005   0.00001   1.89010
   A56        1.88026   0.00000  -0.00002  -0.00002  -0.00004   1.88022
   A57        1.98087  -0.00002  -0.00015  -0.00005  -0.00020   1.98067
   A58        1.90017  -0.00001   0.00005  -0.00001   0.00003   1.90020
   A59        1.90667   0.00000   0.00003  -0.00002   0.00001   1.90668
   A60        1.90127   0.00001   0.00002   0.00006   0.00008   1.90135
   A61        1.91391   0.00002   0.00003   0.00006   0.00009   1.91400
   A62        1.85681  -0.00001   0.00004  -0.00003   0.00000   1.85681
   A63        2.32211  -0.00012   0.00022  -0.00024  -0.00001   2.32210
   A64        2.13359   0.00014  -0.00016   0.00023   0.00006   2.13365
   A65        1.82736  -0.00002  -0.00006   0.00001  -0.00005   1.82731
   A66        1.91354   0.00001   0.00006  -0.00002   0.00004   1.91358
   A67        2.25253  -0.00002   0.00008   0.00002   0.00010   2.25263
   A68        2.11644   0.00001  -0.00013   0.00000  -0.00013   2.11630
   A69        1.90448   0.00000  -0.00007  -0.00001  -0.00007   1.90440
   A70        2.18837   0.00000  -0.00018   0.00004  -0.00014   2.18823
   A71        2.18953   0.00000   0.00022  -0.00003   0.00020   2.18973
   A72        1.91052   0.00000  -0.00001  -0.00001  -0.00002   1.91050
   A73        2.19339  -0.00001   0.00017  -0.00004   0.00013   2.19351
   A74        2.17798   0.00001  -0.00020   0.00006  -0.00015   2.17784
   A75        1.86882   0.00001   0.00007   0.00003   0.00010   1.86892
   A76        2.19641   0.00013   0.00067  -0.00011   0.00056   2.19697
   A77        2.19474  -0.00014  -0.00033   0.00013  -0.00020   2.19453
   A78        1.94238   0.00000  -0.00004   0.00000  -0.00005   1.94234
   A79        1.94019  -0.00001   0.00001  -0.00001   0.00000   1.94019
   A80        1.92603  -0.00002   0.00006  -0.00006   0.00000   1.92604
   A81        1.88927   0.00001   0.00005   0.00005   0.00010   1.88938
   A82        1.87654   0.00001  -0.00004   0.00000  -0.00003   1.87651
   A83        1.88724   0.00001  -0.00004   0.00001  -0.00003   1.88722
   A84        1.96270  -0.00001  -0.00019  -0.00003  -0.00022   1.96248
   A85        1.90723  -0.00001   0.00004  -0.00006  -0.00002   1.90721
   A86        1.90592   0.00000   0.00002   0.00001   0.00003   1.90595
   A87        1.91027   0.00001  -0.00002   0.00005   0.00003   1.91030
   A88        1.91876   0.00001   0.00012   0.00003   0.00015   1.91891
   A89        1.85586   0.00000   0.00006  -0.00001   0.00004   1.85591
   A90        2.30620  -0.00008   0.00004  -0.00020  -0.00015   2.30605
   A91        2.14843   0.00010   0.00000   0.00022   0.00021   2.14864
   A92        1.82855  -0.00002  -0.00004  -0.00002  -0.00006   1.82849
   A93        1.91428   0.00001   0.00011   0.00001   0.00012   1.91440
   A94        2.25034  -0.00001  -0.00009  -0.00001  -0.00010   2.25023
   A95        2.11852   0.00000  -0.00002   0.00000  -0.00002   2.11851
   A96        1.90128  -0.00001  -0.00007   0.00002  -0.00004   1.90124
   A97        2.19111   0.00000  -0.00007   0.00002  -0.00005   2.19106
   A98        2.19061   0.00001   0.00014  -0.00004   0.00010   2.19071
   A99        1.91230   0.00003   0.00011  -0.00003   0.00008   1.91237
   A100       2.19047  -0.00001   0.00018   0.00001   0.00019   2.19066
   A101       2.18012  -0.00002  -0.00029   0.00001  -0.00028   2.17984
   A102       1.86833  -0.00001  -0.00011   0.00002  -0.00009   1.86824
   A103       2.25239   0.00005   0.00020  -0.00023  -0.00003   2.25237
   A104       2.15904  -0.00004   0.00007   0.00022   0.00029   2.15933
   A105       1.79465   0.00005   0.00168   0.00082   0.00250   1.79716
   A106       2.06837  -0.00008   0.00040  -0.00173  -0.00133   2.06704
   A107       2.20007   0.00002   0.00107   0.00226   0.00332   2.20340
   A108       2.00830  -0.00011  -0.00409  -0.00268  -0.00676   2.00153
   A109       2.12519  -0.00014  -0.00011   0.00006  -0.00005   2.12515
   A110       2.12378   0.00006   0.00003  -0.00004  -0.00001   2.12377
   A111       2.03410   0.00008   0.00007   0.00000   0.00007   2.03417
   A112       2.19356   0.00026   0.00040  -0.00019   0.00021   2.19376
   A113       2.13814  -0.00008  -0.00026   0.00004  -0.00021   2.13793
   A114       2.07409   0.00005   0.00009   0.00001   0.00010   2.07419
   A115       2.06987   0.00003   0.00019  -0.00003   0.00016   2.07003
   A116       1.97750   0.00013  -0.00005  -0.00004  -0.00009   1.97741
   A117       1.90500   0.00001  -0.00002   0.00008   0.00006   1.90506
   A118       1.90492  -0.00006   0.00007  -0.00005   0.00002   1.90494
   A119       1.82734  -0.00009   0.00007  -0.00008  -0.00001   1.82733
   A120       1.94268  -0.00002  -0.00013   0.00003  -0.00010   1.94258
   A121       1.90383   0.00002   0.00006   0.00008   0.00014   1.90397
   A122       2.10987  -0.00003   0.00031  -0.00019   0.00011   2.10999
   A123       2.04058  -0.00005  -0.00029   0.00004  -0.00025   2.04033
   A124       2.13205   0.00008   0.00000   0.00015   0.00015   2.13221
   A125       2.12568  -0.00002  -0.00142  -0.00076  -0.00218   2.12350
   A126       2.06139  -0.00001  -0.00013  -0.00003  -0.00016   2.06124
   A127       2.16189   0.00004   0.00001   0.00017   0.00018   2.16207
   A128       2.04282  -0.00003  -0.00001  -0.00005  -0.00006   2.04277
   A129       1.91625  -0.00001   0.00031   0.00015   0.00046   1.91671
   A130       1.89665   0.00002  -0.00010  -0.00012  -0.00022   1.89642
   A131       1.90447  -0.00002   0.00005   0.00008   0.00013   1.90460
   A132       1.91404   0.00000  -0.00002  -0.00006  -0.00009   1.91395
   A133       1.92904   0.00000  -0.00001  -0.00003  -0.00005   1.92899
   A134       1.90302   0.00001  -0.00022  -0.00002  -0.00024   1.90278
   A135       1.90413   0.00000  -0.00005  -0.00015  -0.00020   1.90393
   A136       1.90540   0.00002  -0.00003   0.00014   0.00010   1.90550
   A137       1.97733  -0.00001   0.00003   0.00005   0.00009   1.97742
   A138       1.87545  -0.00001  -0.00006  -0.00006  -0.00012   1.87533
   A139       1.89395   0.00000   0.00016   0.00005   0.00021   1.89415
   A140       1.90489   0.00000  -0.00005  -0.00003  -0.00008   1.90481
   A141       1.70030  -0.00005  -0.00027   0.00042   0.00015   1.70044
   A142       1.55042   0.00003  -0.00102   0.00044  -0.00058   1.54984
   A143       1.67071   0.00003   0.00107  -0.00018   0.00089   1.67160
   A144       1.60280   0.00005   0.00034   0.00015   0.00050   1.60329
   A145       1.67306   0.00001   0.00002  -0.00025  -0.00023   1.67283
   A146       1.54811   0.00003  -0.00042   0.00006  -0.00036   1.54775
   A147       1.49588   0.00007   0.00072  -0.00033   0.00039   1.49627
   A148       1.44785  -0.00001   0.00024   0.00003   0.00027   1.44811
   A149       1.57401   0.00004  -0.00056   0.00000  -0.00056   1.57345
   A150       1.61016  -0.00006  -0.00030  -0.00029  -0.00060   1.60957
   A151       1.47499  -0.00010   0.00096   0.00010   0.00106   1.47604
   A152       1.50030  -0.00007  -0.00080  -0.00032  -0.00112   1.49918
   A153       3.17534  -0.00007  -0.00163  -0.00045  -0.00208   3.17326
   A154       3.19618   0.00002   0.00045   0.00009   0.00054   3.19671
   A155       3.30310   0.00000   0.00007   0.00057   0.00064   3.30374
   A156       3.22113   0.00006   0.00005   0.00026   0.00031   3.22144
   A157       3.32430  -0.00006  -0.00160  -0.00166  -0.00325   3.32105
   A158       3.00258   0.00002  -0.00073   0.00047  -0.00027   3.00232
   A159       3.03854  -0.00006   0.00071   0.00019   0.00090   3.03944
   A160       3.23214   0.00005  -0.00043  -0.00012  -0.00054   3.23160
    D1        3.11234   0.00000   0.00076  -0.00005   0.00070   3.11304
    D2        1.00546   0.00000   0.00032   0.00005   0.00036   1.00583
    D3       -1.01819   0.00000   0.00033  -0.00002   0.00032  -1.01787
    D4        1.02096   0.00000   0.00067  -0.00005   0.00062   1.02158
    D5       -1.08592   0.00001   0.00023   0.00005   0.00029  -1.08564
    D6       -3.10957   0.00000   0.00024  -0.00001   0.00024  -3.10934
    D7       -1.08675   0.00000   0.00096  -0.00007   0.00090  -1.08586
    D8        3.08955   0.00000   0.00053   0.00003   0.00056   3.09011
    D9        1.06590  -0.00001   0.00054  -0.00003   0.00051   1.06641
   D10       -2.13814  -0.00001   0.00722   0.00024   0.00747  -2.13068
   D11        1.00554   0.00000   0.00587   0.00042   0.00629   1.01183
   D12       -0.01642  -0.00002   0.00748   0.00012   0.00760  -0.00882
   D13        3.12726  -0.00001   0.00613   0.00029   0.00643   3.13369
   D14        2.00048  -0.00002   0.00778   0.00013   0.00791   2.00839
   D15       -1.13902  -0.00001   0.00643   0.00031   0.00673  -1.13229
   D16       -3.13865   0.00001  -0.00099  -0.00017  -0.00116  -3.13981
   D17        0.02765   0.00001  -0.00233   0.00011  -0.00222   0.02543
   D18        0.00112   0.00000   0.00018  -0.00032  -0.00014   0.00098
   D19       -3.11576   0.00000  -0.00116  -0.00004  -0.00120  -3.11696
   D20        3.13975   0.00001   0.00076   0.00043   0.00119   3.14094
   D21       -0.01753   0.00000   0.00141   0.00011   0.00152  -0.01601
   D22       -0.00024   0.00002  -0.00028   0.00057   0.00029   0.00005
   D23        3.12566   0.00001   0.00038   0.00024   0.00062   3.12628
   D24       -0.00160  -0.00003  -0.00002  -0.00004  -0.00006  -0.00166
   D25        3.09654  -0.00003  -0.00195   0.00014  -0.00180   3.09474
   D26        3.11737  -0.00003   0.00121  -0.00031   0.00090   3.11828
   D27       -0.06767  -0.00003  -0.00072  -0.00012  -0.00084  -0.06851
   D28       -0.00076  -0.00004   0.00028  -0.00063  -0.00035  -0.00111
   D29        3.14114   0.00000  -0.00007  -0.00015  -0.00022   3.14092
   D30       -3.12661  -0.00002  -0.00038  -0.00030  -0.00068  -3.12729
   D31        0.01529   0.00001  -0.00073   0.00018  -0.00055   0.01474
   D32        0.00143   0.00004  -0.00016   0.00041   0.00025   0.00168
   D33       -3.09835   0.00004   0.00182   0.00026   0.00208  -3.09628
   D34       -3.14048   0.00001   0.00020  -0.00008   0.00011  -3.14036
   D35        0.04292   0.00001   0.00217  -0.00024   0.00194   0.04486
   D36        2.00330  -0.00002  -0.00138  -0.00150  -0.00288   2.00042
   D37       -2.60861   0.00000  -0.00149  -0.00170  -0.00319  -2.61180
   D38        0.44244  -0.00006  -0.00106  -0.00158  -0.00265   0.43979
   D39       -1.03524   0.00004  -0.00209  -0.00169  -0.00378  -1.03902
   D40       -1.18943  -0.00002  -0.00372  -0.00129  -0.00502  -1.19445
   D41        0.48185  -0.00001  -0.00383  -0.00150  -0.00533   0.47653
   D42       -2.75029  -0.00006  -0.00340  -0.00138  -0.00478  -2.75507
   D43        2.05521   0.00003  -0.00443  -0.00148  -0.00591   2.04930
   D44        1.06656   0.00000   0.00059   0.00011   0.00070   1.06726
   D45       -3.09629   0.00000   0.00061   0.00002   0.00063  -3.09566
   D46       -1.04331   0.00000   0.00047   0.00001   0.00048  -1.04283
   D47       -1.03405  -0.00001   0.00062   0.00007   0.00069  -1.03335
   D48        1.08629   0.00000   0.00064  -0.00002   0.00062   1.08691
   D49        3.13927   0.00000   0.00050  -0.00004   0.00047   3.13974
   D50       -3.12290   0.00000   0.00047   0.00012   0.00059  -3.12231
   D51       -1.00256   0.00000   0.00049   0.00003   0.00052  -1.00204
   D52        1.05042   0.00000   0.00035   0.00002   0.00036   1.05079
   D53       -1.05845   0.00000  -0.00009  -0.00002  -0.00011  -1.05855
   D54        1.06103   0.00001  -0.00019   0.00005  -0.00014   1.06089
   D55       -3.14095   0.00000  -0.00011   0.00015   0.00004  -3.14091
   D56        3.09589  -0.00001  -0.00004   0.00000  -0.00004   3.09585
   D57       -1.06782  -0.00001  -0.00014   0.00006  -0.00007  -1.06789
   D58        1.01339  -0.00001  -0.00006   0.00017   0.00011   1.01350
   D59        1.06212   0.00002  -0.00023   0.00021  -0.00001   1.06211
   D60       -3.10159   0.00002  -0.00033   0.00028  -0.00005  -3.10163
   D61       -1.02038   0.00002  -0.00025   0.00038   0.00013  -1.02025
   D62       -0.92117   0.00000   0.00084  -0.00319  -0.00236  -0.92353
   D63        2.17678   0.00002   0.00009  -0.00281  -0.00272   2.17406
   D64       -3.06152   0.00001   0.00091  -0.00308  -0.00217  -3.06369
   D65        0.03642   0.00003   0.00017  -0.00269  -0.00253   0.03389
   D66        1.17113  -0.00007   0.00120  -0.00365  -0.00245   1.16867
   D67       -2.01412  -0.00004   0.00046  -0.00327  -0.00281  -2.01692
   D68        2.98244  -0.00003  -0.00291  -0.00142  -0.00432   2.97812
   D69       -0.11289  -0.00005  -0.00211  -0.00182  -0.00393  -0.11682
   D70       -2.99288  -0.00001   0.00215   0.00110   0.00326  -2.98962
   D71        0.10480   0.00001   0.00142   0.00150   0.00293   0.10773
   D72        0.06325   0.00006   0.00105   0.00170   0.00273   0.06599
   D73       -0.05059   0.00001  -0.00116  -0.00017  -0.00133  -0.05191
   D74        2.34424  -0.00004   0.00344   0.00104   0.00448   2.34872
   D75       -1.03370   0.00000  -0.00007  -0.00016  -0.00023  -1.03392
   D76        1.08691   0.00000  -0.00011  -0.00013  -0.00024   1.08667
   D77        3.10789  -0.00001  -0.00002  -0.00019  -0.00021   3.10768
   D78       -3.12623   0.00000  -0.00009  -0.00014  -0.00022  -3.12646
   D79       -1.00563   0.00000  -0.00013  -0.00011  -0.00023  -1.00586
   D80        1.01535  -0.00001  -0.00004  -0.00016  -0.00021   1.01515
   D81        1.07346   0.00001  -0.00012  -0.00011  -0.00023   1.07323
   D82       -3.08912   0.00000  -0.00016  -0.00008  -0.00023  -3.08936
   D83       -1.06814   0.00000  -0.00007  -0.00014  -0.00021  -1.06835
   D84       -0.23619   0.00000  -0.00106  -0.00081  -0.00187  -0.23806
   D85        2.88535  -0.00002  -0.00080  -0.00070  -0.00149   2.88385
   D86       -2.35617   0.00001  -0.00103  -0.00081  -0.00184  -2.35801
   D87        0.76536   0.00000  -0.00077  -0.00069  -0.00146   0.76390
   D88        1.90141   0.00000  -0.00111  -0.00083  -0.00194   1.89948
   D89       -1.26024  -0.00001  -0.00084  -0.00072  -0.00156  -1.26180
   D90        3.11760   0.00000   0.00006  -0.00014  -0.00008   3.11752
   D91        0.01575  -0.00001  -0.00003  -0.00016  -0.00019   0.01556
   D92       -0.00646   0.00001  -0.00017  -0.00024  -0.00041  -0.00687
   D93       -3.10831   0.00001  -0.00026  -0.00026  -0.00052  -3.10882
   D94       -3.11653   0.00000  -0.00007  -0.00002  -0.00009  -3.11662
   D95       -0.01622   0.00001  -0.00077   0.00022  -0.00056  -0.01678
   D96        0.00991  -0.00001   0.00013   0.00007   0.00020   0.01010
   D97        3.11022   0.00000  -0.00057   0.00030  -0.00027   3.10994
   D98        0.00067  -0.00001   0.00015   0.00033   0.00048   0.00115
   D99       -2.92088   0.00003  -0.00167   0.00007  -0.00160  -2.92248
   D100       3.10616   0.00000   0.00024   0.00035   0.00059   3.10675
   D101       0.18462   0.00003  -0.00159   0.00009  -0.00150   0.18312
   D102      -0.00997   0.00001  -0.00004   0.00014   0.00010  -0.00987
   D103       3.07891   0.00001  -0.00084   0.00018  -0.00066   3.07825
   D104      -3.11024   0.00000   0.00068  -0.00010   0.00058  -3.10966
   D105      -0.02137   0.00000  -0.00013  -0.00005  -0.00018  -0.02155
   D106       0.00569   0.00000  -0.00007  -0.00028  -0.00035   0.00534
   D107       2.92751   0.00001   0.00192  -0.00006   0.00185   2.92936
   D108      -3.08375   0.00000   0.00072  -0.00032   0.00039  -3.08336
   D109      -0.16194   0.00000   0.00270  -0.00010   0.00260  -0.15934
   D110      -0.50727  -0.00001  -0.00066  -0.00051  -0.00117  -0.50844
   D111      -2.07077  -0.00004   0.00039  -0.00096  -0.00057  -2.07134
   D112       1.16134   0.00003   0.00036  -0.00068  -0.00032   1.16102
   D113       2.77333  -0.00004   0.00007  -0.00097  -0.00090   2.77243
   D114       2.89433   0.00000  -0.00290  -0.00079  -0.00369   2.89064
   D115       1.33083  -0.00002  -0.00185  -0.00124  -0.00309   1.32774
   D116      -1.72024   0.00004  -0.00187  -0.00097  -0.00284  -1.72308
   D117      -0.10825  -0.00002  -0.00217  -0.00126  -0.00343  -0.11167
   D118      -1.05088  -0.00001  -0.00003  -0.00030  -0.00033  -1.05121
   D119       3.10733  -0.00001   0.00010  -0.00030  -0.00020   3.10713
   D120       1.08397   0.00000   0.00000  -0.00026  -0.00026   1.08371
   D121       1.05653   0.00000   0.00001  -0.00023  -0.00023   1.05631
   D122      -1.06844   0.00000   0.00013  -0.00024  -0.00010  -1.06854
   D123      -3.09180   0.00001   0.00004  -0.00020  -0.00016  -3.09196
   D124      -3.13277   0.00000   0.00000  -0.00026  -0.00026  -3.13303
   D125       1.02544   0.00000   0.00013  -0.00026  -0.00013   1.02531
   D126      -0.99792   0.00001   0.00003  -0.00022  -0.00019  -0.99811
   D127       0.49325   0.00000  -0.00203  -0.00217  -0.00420   0.48905
   D128      -2.64818   0.00002  -0.00158  -0.00172  -0.00330  -2.65148
   D129       2.61649  -0.00002  -0.00212  -0.00223  -0.00435   2.61214
   D130      -0.52494   0.00000  -0.00168  -0.00177  -0.00345  -0.52839
   D131      -1.63433  -0.00001  -0.00200  -0.00220  -0.00420  -1.63852
   D132       1.50743   0.00001  -0.00155  -0.00174  -0.00330   1.50413
   D133      -3.13366   0.00000   0.00052   0.00009   0.00061  -3.13305
   D134      -0.00198   0.00001  -0.00051   0.00042  -0.00008  -0.00206
   D135       0.00779  -0.00002   0.00014  -0.00030  -0.00017   0.00762
   D136       3.13947  -0.00001  -0.00089   0.00003  -0.00086   3.13861
   D137       3.13353   0.00000  -0.00039   0.00004  -0.00035   3.13319
   D138       0.01145   0.00002  -0.00077   0.00038  -0.00039   0.01106
   D139      -0.00794   0.00002  -0.00004   0.00039   0.00034  -0.00759
   D140      -3.13002   0.00003  -0.00042   0.00073   0.00030  -3.12972
   D141      -0.00484   0.00002  -0.00018   0.00011  -0.00007  -0.00490
   D142       3.04923   0.00003   0.00186   0.00026   0.00212   3.05135
   D143      -3.13740   0.00001   0.00076  -0.00019   0.00056  -3.13684
   D144      -0.08333   0.00001   0.00280  -0.00004   0.00275  -0.08058
   D145       0.00528   0.00000  -0.00007  -0.00033  -0.00040   0.00488
   D146      -3.11110   0.00003  -0.00021   0.00051   0.00029  -3.11081
   D147       3.12737  -0.00002   0.00031  -0.00067  -0.00037   3.12701
   D148       0.01099   0.00001   0.00016   0.00017   0.00033   0.01132
   D149      -0.00032  -0.00001   0.00015   0.00014   0.00029  -0.00003
   D150      -3.06022  -0.00002  -0.00176   0.00002  -0.00174  -3.06196
   D151       3.11625  -0.00004   0.00030  -0.00070  -0.00040   3.11585
   D152       0.05634  -0.00006  -0.00161  -0.00081  -0.00242   0.05392
   D153      -1.53316   0.00002   0.00193   0.00123   0.00317  -1.52999
   D154       0.16574  -0.00003   0.00155   0.00170   0.00326   0.16900
   D155       1.64793   0.00004   0.00231   0.00140   0.00371   1.65164
   D156      -3.13590  -0.00003   0.00158   0.00108   0.00266  -3.13324
   D157       1.50781   0.00003   0.00427   0.00139   0.00566   1.51347
   D158      -3.07648  -0.00001   0.00389   0.00186   0.00575  -3.07072
   D159      -1.59429   0.00005   0.00465   0.00156   0.00621  -1.58808
   D160      -0.09493  -0.00002   0.00392   0.00124   0.00516  -0.08977
   D161       0.00811  -0.00001   0.00101  -0.00051   0.00050   0.00861
   D162      -2.50782   0.00000  -0.00326  -0.00321  -0.00647  -2.51429
   D163       1.71250  -0.00002   0.00461   0.00371   0.00832   1.72082
   D164       0.01381   0.00002   0.00494   0.00328   0.00822   0.02203
   D165      -1.48109  -0.00005   0.00422   0.00360   0.00783  -1.47326
   D166      -2.97721   0.00001   0.00495   0.00389   0.00884  -2.96837
   D167      -0.64482  -0.00002  -0.00091   0.00145   0.00054  -0.64428
   D168      -2.34351   0.00002  -0.00059   0.00102   0.00043  -2.34307
   D169       2.44477  -0.00005  -0.00130   0.00134   0.00004   2.44482
   D170       0.94865   0.00002  -0.00058   0.00163   0.00106   0.94971
   D171       0.83993  -0.00002  -0.00093  -0.00058  -0.00150   0.83843
   D172      -2.31814   0.00001  -0.00116   0.00102  -0.00014  -2.31828
   D173       0.08595   0.00004  -0.00027  -0.00008  -0.00035   0.08560
   D174      -3.10658   0.00004   0.00022   0.00046   0.00068  -3.10589
   D175      -3.03996   0.00001  -0.00005  -0.00160  -0.00165  -3.04162
   D176       0.05069   0.00001   0.00044  -0.00106  -0.00062   0.05008
   D177      -1.15584  -0.00001   0.00485   0.00164   0.00649  -1.14935
   D178       0.88897  -0.00001   0.00473   0.00156   0.00629   0.89526
   D179       3.01561  -0.00001   0.00466   0.00165   0.00631   3.02192
   D180       1.97009   0.00002   0.00463   0.00316   0.00779   1.97788
   D181      -2.26829   0.00001   0.00451   0.00308   0.00759  -2.26070
   D182      -0.14165   0.00002   0.00444   0.00317   0.00761  -0.13404
   D183       3.08363   0.00001   0.00134   0.00094   0.00228   3.08591
   D184       1.40017   0.00000   0.00144   0.00115   0.00259   1.40276
   D185      -1.65449   0.00005   0.00097   0.00101   0.00198  -1.65250
   D186      -0.18261  -0.00005   0.00192   0.00111   0.00304  -0.17957
   D187      -1.54183   0.00004  -0.00004  -0.00008  -0.00012  -1.54195
   D188       0.48681   0.00001   0.00001  -0.00017  -0.00015   0.48666
   D189       2.56609   0.00001   0.00012  -0.00005   0.00007   2.56616
   D190       1.65058   0.00004  -0.00052  -0.00063  -0.00115   1.64943
   D191      -2.60397   0.00002  -0.00047  -0.00071  -0.00118  -2.60515
   D192      -0.52469   0.00002  -0.00037  -0.00060  -0.00096  -0.52565
   D193       0.87480   0.00002   0.00010  -0.00053  -0.00043   0.87437
   D194      -2.30568   0.00002   0.00071  -0.00065   0.00006  -2.30562
   D195      -1.19918  -0.00001   0.00009  -0.00055  -0.00045  -1.19963
   D196       1.90353  -0.00001   0.00071  -0.00067   0.00004   1.90357
   D197       3.02947   0.00003   0.00005  -0.00060  -0.00056   3.02892
   D198      -0.15101   0.00002   0.00066  -0.00072  -0.00006  -0.15107
   D199       0.87405   0.00006   0.00135   0.00141   0.00276   0.87681
   D200      -2.22659   0.00007   0.00070   0.00154   0.00225  -2.22434
   D201      -0.00099   0.00002  -0.00159   0.00000  -0.00159  -0.00258
   D202      -2.93887   0.00003  -0.00085  -0.00055  -0.00140  -2.94027
   D203       3.10118   0.00001  -0.00096  -0.00013  -0.00109   3.10009
   D204       0.16330   0.00002  -0.00022  -0.00068  -0.00090   0.16240
   D205       2.17663  -0.00002  -0.00080  -0.00189  -0.00269   2.17393
   D206      -2.55605   0.00001  -0.00184  -0.00145  -0.00329  -2.55934
   D207       0.50850  -0.00005  -0.00187  -0.00170  -0.00357   0.50493
   D208      -1.10874   0.00000  -0.00157  -0.00143  -0.00300  -1.11174
   D209      -2.44801  -0.00002   0.00560   0.00353   0.00914  -2.43887
   D210      -0.35461  -0.00002   0.00570   0.00347   0.00917  -0.34544
   D211       1.71853   0.00000   0.00540   0.00343   0.00883   1.72736
   D212       0.89530  -0.00002   0.00635   0.00299   0.00934   0.90464
   D213       2.98870  -0.00001   0.00644   0.00293   0.00937   2.99807
   D214      -1.22134   0.00000   0.00614   0.00288   0.00903  -1.21232
         Item               Value     Threshold  Converged?
 Maximum Force            0.000356     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.025340     0.001800     NO 
 RMS     Displacement     0.005859     0.001200     NO 
 Predicted change in Energy=-4.780996D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.146427   -2.705898   -3.370288
      2          6           0       -3.394199   -1.360988   -3.550166
      3          6           0       -2.139391   -1.249429   -2.727660
      4          6           0       -1.730992   -0.337107   -1.764219
      5          7           0       -1.078108   -2.161497   -2.832839
      6          6           0       -0.088362   -1.782979   -1.954099
      7          7           0       -0.452663   -0.678148   -1.290716
      8          6           0       -5.239742   -0.746481   -0.107059
      9          6           0       -5.843509    0.305214    0.848987
     10          6           0       -5.139827    1.681440    0.747241
     11          6           0       -3.664667    1.562833    1.107836
     12          8           0       -3.286082    1.030930    2.194527
     13          8           0       -2.790618    2.006265    0.184949
     14          6           0       -2.258854   -3.812746    3.274766
     15          6           0       -0.833622   -3.582350    3.823387
     16          6           0       -0.055436   -2.544158    3.056531
     17          6           0       -0.253056   -1.927867    1.830559
     18          7           0        1.124809   -1.968747    3.558876
     19          6           0        1.589740   -1.039764    2.660827
     20          7           0        0.773306   -0.997599    1.598971
     21          6           0        4.628532   -4.058798   -1.297002
     22          6           0        5.108817   -2.664242   -1.754371
     23          6           0        4.084311   -1.591321   -1.498985
     24          6           0        3.080822   -1.470350   -0.549300
     25          7           0        3.985067   -0.426477   -2.274333
     26          6           0        2.950147    0.341084   -1.795627
     27          7           0        2.385098   -0.271192   -0.748146
     28          1           0       -5.062926   -2.711664   -3.971841
     29          1           0       -4.423815   -2.860635   -2.321667
     30          1           0       -3.536872   -3.561526   -3.692254
     31          1           0       -4.055380   -0.534628   -3.267644
     32          1           0       -3.159034   -1.219152   -4.616064
     33          1           0       -2.267088    0.513325   -1.372220
     34          1           0       -1.053418   -2.968527   -3.442068
     35          1           0        0.840080   -2.316154   -1.834873
     36          1           0       -4.182919   -0.928509    0.124179
     37          1           0       -5.310517   -0.412147   -1.151812
     38          1           0       -5.774753   -1.701816   -0.022096
     39          1           0       -6.912222    0.435894    0.628825
     40          1           0       -5.763406   -0.050576    1.883644
     41          1           0       -5.229381    2.096727   -0.262739
     42          1           0       -5.611928    2.383093    1.448832
     43          1           0       -2.844809   -2.886690    3.299277
     44          1           0       -2.778396   -4.563850    3.880073
     45          1           0       -2.233317   -4.176953    2.239872
     46          1           0       -0.903614   -3.270601    4.876308
     47          1           0       -0.284087   -4.536167    3.817767
     48          1           0       -1.058040   -2.057537    1.128229
     49          1           0        1.542603   -2.177889    4.456710
     50          1           0        2.446186   -0.401789    2.803305
     51          1           0        4.415506   -4.073537   -0.221129
     52          1           0        3.719303   -4.359309   -1.831319
     53          1           0        5.401920   -4.810628   -1.490412
     54          1           0        5.346095   -2.696002   -2.827718
     55          1           0        6.047630   -2.417330   -1.237168
     56          1           0        2.810930   -2.150478    0.239413
     57          1           0        4.568737   -0.197039   -3.068657
     58          1           0        2.622941    1.278816   -2.210920
     59          8           0       -0.673748    1.259411    1.065387
     60          1           0       -1.007768    0.867203    1.899561
     61          1           0       -1.663449    1.679350    0.552298
     62          6           0        3.105976    2.667324    1.328634
     63          8           0        2.507634    1.594078    1.626097
     64          7           0        2.430221    3.763642    0.854882
     65          6           0        0.968778    3.806872    0.759623
     66          6           0        0.431422    3.265670   -0.570817
     67          8           0        0.815624    2.130603   -1.022075
     68          7           0       -0.488707    4.016910   -1.207719
     69          1           0        0.538719    3.146595    1.522714
     70          1           0        0.627200    4.832143    0.939239
     71          1           0        2.957342    4.590232    0.600720
     72          1           0       -0.775013    4.889591   -0.776226
     73          6           0       -1.284334    3.543922   -2.355920
     74          1           0       -1.376752    4.343472   -3.098024
     75          1           0       -0.778119    2.685864   -2.801700
     76          1           0       -2.273581    3.231211   -2.002833
     77          6           0        4.608319    2.815803    1.495741
     78          1           0        4.856651    2.770008    2.562677
     79          1           0        5.109558    1.974832    1.005627
     80          1           0        4.998889    3.753869    1.087529
     81         27           0        0.786222    0.398750    0.173665
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1010153      0.0743729      0.0675609
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5178.1395193703 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34259 LenP2D=  125315.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000228    0.000144   -0.000891 Ang=   0.11 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7603 S= 0.5051
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Density matrix is not changing but DIIS error= 1.22D-06 CofLast= 7.12D-02.
 SCF Done:  E(UB3LYP) =  -1899.44092418     A.U. after   35 cycles
            NFock= 35  Conv=0.15D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7605 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7605,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34259 LenP2D=  125315.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000031386    0.000026712    0.000034180
      3        6           0.000008356    0.000048397   -0.000009607
      4        6           0.000061417   -0.000014083    0.000018515
      5        7           0.000022229    0.000026106    0.000009908
      6        6          -0.000027711    0.000006010   -0.000044485
      7        7          -0.000106977   -0.000050518   -0.000027507
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000803    0.000195091    0.000086183
     10        6           0.000142209   -0.000307400   -0.000025857
     11        6          -0.000156571    0.000171831    0.000043219
     12        8          -0.000010830   -0.000092246   -0.000041364
     13        8           0.000221717   -0.000027728    0.000016980
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000020051   -0.000022819    0.000075830
     16        6           0.000271743    0.000086793   -0.000211402
     17        6          -0.000051120   -0.000147887    0.000013861
     18        7          -0.000202032    0.000033430    0.000012873
     19        6          -0.000006702   -0.000172481    0.000062735
     20        7          -0.000007426    0.000283421    0.000045973
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000047003    0.000009505   -0.000050988
     23        6           0.000135956   -0.000172949    0.000216335
     24        6          -0.000198338   -0.000014276   -0.000012452
     25        7           0.000114018    0.000123687   -0.000091720
     26        6          -0.000080061   -0.000037851   -0.000159545
     27        7           0.000077383   -0.000005146   -0.000042026
     28        1           0.000000264    0.000015885    0.000004101
     29        1          -0.000007096    0.000004969   -0.000008840
     30        1          -0.000015360    0.000025866    0.000013437
     31        1          -0.000007463    0.000014709   -0.000023005
     32        1           0.000008358   -0.000035632   -0.000011948
     33        1          -0.000033808    0.000041540    0.000002907
     34        1          -0.000016648   -0.000000188    0.000004215
     35        1           0.000001534   -0.000017454    0.000000375
     36        1          -0.000005663    0.000008791    0.000033245
     37        1           0.000006231    0.000006821    0.000000455
     38        1          -0.000015631   -0.000003792   -0.000013121
     39        1          -0.000003096   -0.000025675    0.000008109
     40        1           0.000006122   -0.000039701   -0.000018785
     41        1          -0.000012923    0.000040674   -0.000018952
     42        1          -0.000042811    0.000093227   -0.000020526
     43        1           0.000012916    0.000005852   -0.000012190
     44        1           0.000007522    0.000002113   -0.000001554
     45        1           0.000005211    0.000009099   -0.000003905
     46        1          -0.000007621    0.000005970   -0.000002456
     47        1          -0.000010375    0.000008228   -0.000011389
     48        1           0.000003372    0.000017378    0.000001282
     49        1           0.000022135    0.000002644    0.000008327
     50        1           0.000006119    0.000040067   -0.000001336
     51        1           0.000008653   -0.000000564    0.000001996
     52        1           0.000006555   -0.000009687    0.000000246
     53        1           0.000009594   -0.000011545    0.000003571
     54        1           0.000008149    0.000015765    0.000005866
     55        1           0.000007313   -0.000001425    0.000002997
     56        1           0.000014621   -0.000002671   -0.000025225
     57        1          -0.000020623    0.000008541    0.000028237
     58        1          -0.000023496    0.000036473    0.000044618
     59        8           0.000246906   -0.000242728   -0.000002128
     60        1           0.000110330    0.000194686    0.000033187
     61        1          -0.000475805   -0.000115292    0.000076891
     62        6           0.000160860    0.000017499   -0.000097480
     63        8          -0.000217546   -0.000047815    0.000307711
     64        7           0.000049076   -0.000010601    0.000003201
     65        6           0.000033123   -0.000030037    0.000061643
     66        6          -0.000144472   -0.000001612   -0.000021900
     67        8           0.000057759    0.000053929   -0.000211370
     68        7           0.000028081   -0.000001889   -0.000059851
     69        1          -0.000039539    0.000029314    0.000030821
     70        1           0.000012910   -0.000007034    0.000004491
     71        1          -0.000013994   -0.000010104   -0.000025759
     72        1           0.000033221   -0.000040758    0.000035971
     73        6          -0.000034704    0.000061608    0.000042858
     74        1          -0.000020155   -0.000004440   -0.000028078
     75        1           0.000014773   -0.000025024    0.000025131
     76        1          -0.000003956   -0.000012658   -0.000013484
     77        6          -0.000045016    0.000008502   -0.000012000
     78        1           0.000017859   -0.000002547   -0.000003791
     79        1          -0.000006109   -0.000001245   -0.000006677
     80        1          -0.000002210   -0.000002507   -0.000007172
     81       27           0.000240555    0.000082615    0.000008190
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000475805 RMS     0.000082201

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000299482 RMS     0.000041311
 Search for a local minimum.
 Step number  25 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25
 DE= -8.75D-06 DEPred=-4.78D-06 R= 1.83D+00
 TightC=F SS=  1.41D+00  RLast= 5.69D-02 DXNew= 1.0693D+00 1.7062D-01
 Trust test= 1.83D+00 RLast= 5.69D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  0  1  1  0
     Eigenvalues ---    0.00094   0.00179   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00250   0.00346   0.00362   0.00437
     Eigenvalues ---    0.00519   0.00531   0.00584   0.00724   0.00741
     Eigenvalues ---    0.00828   0.00984   0.01162   0.01267   0.01328
     Eigenvalues ---    0.01345   0.01375   0.01448   0.01537   0.01575
     Eigenvalues ---    0.01664   0.01710   0.01782   0.01833   0.01840
     Eigenvalues ---    0.01885   0.01924   0.02011   0.02038   0.02151
     Eigenvalues ---    0.02163   0.02193   0.02256   0.02276   0.02312
     Eigenvalues ---    0.02351   0.02492   0.02590   0.02640   0.02955
     Eigenvalues ---    0.02989   0.03526   0.03709   0.03855   0.03979
     Eigenvalues ---    0.04042   0.04157   0.04189   0.04358   0.04709
     Eigenvalues ---    0.04890   0.05162   0.05311   0.05356   0.05382
     Eigenvalues ---    0.05385   0.05395   0.05406   0.05436   0.05482
     Eigenvalues ---    0.05505   0.05511   0.05535   0.05619   0.05789
     Eigenvalues ---    0.06229   0.06711   0.06867   0.06894   0.07051
     Eigenvalues ---    0.07445   0.07470   0.07551   0.07651   0.08023
     Eigenvalues ---    0.08143   0.08309   0.08965   0.09181   0.09352
     Eigenvalues ---    0.09489   0.09507   0.09644   0.10017   0.10367
     Eigenvalues ---    0.10763   0.11498   0.11942   0.12224   0.12666
     Eigenvalues ---    0.12765   0.12968   0.13022   0.13128   0.14108
     Eigenvalues ---    0.15159   0.15795   0.15930   0.15961   0.15970
     Eigenvalues ---    0.15984   0.15986   0.15990   0.15991   0.15994
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16005   0.16006   0.16007   0.16021
     Eigenvalues ---    0.16023   0.16044   0.16062   0.16153   0.16317
     Eigenvalues ---    0.16386   0.16977   0.17429   0.20329   0.21328
     Eigenvalues ---    0.21599   0.21624   0.22141   0.22225   0.22476
     Eigenvalues ---    0.22776   0.22899   0.23044   0.23211   0.23500
     Eigenvalues ---    0.23563   0.23820   0.24210   0.24533   0.24731
     Eigenvalues ---    0.24890   0.25013   0.26002   0.26684   0.27467
     Eigenvalues ---    0.27812   0.28012   0.28045   0.28165   0.28270
     Eigenvalues ---    0.29492   0.30474   0.31425   0.31446   0.31602
     Eigenvalues ---    0.31757   0.33595   0.33628   0.33642   0.33685
     Eigenvalues ---    0.33695   0.33755   0.33760   0.33774   0.33808
     Eigenvalues ---    0.33865   0.33980   0.33982   0.33995   0.34024
     Eigenvalues ---    0.34043   0.34058   0.34079   0.34095   0.34100
     Eigenvalues ---    0.34141   0.34165   0.34173   0.34178   0.34218
     Eigenvalues ---    0.34232   0.34258   0.34263   0.34286   0.34328
     Eigenvalues ---    0.34604   0.35170   0.35309   0.36048   0.36299
     Eigenvalues ---    0.36312   0.36343   0.36364   0.36372   0.39161
     Eigenvalues ---    0.39555   0.39927   0.42479   0.42587   0.42761
     Eigenvalues ---    0.45108   0.45163   0.45383   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45702   0.46537   0.48691   0.48964
     Eigenvalues ---    0.49016   0.49049   0.50599   0.54843   0.55024
     Eigenvalues ---    0.55385   0.55810   0.56023   0.71471   0.71586
     Eigenvalues ---    0.749121000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-1.98260567D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.65411   -0.11775   -0.93850    0.11504    0.28710
 Iteration  1 RMS(Cart)=  0.00560792 RMS(Int)=  0.00001217
 Iteration  2 RMS(Cart)=  0.00004311 RMS(Int)=  0.00000383
 Iteration  3 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000383
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00006   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00009   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00001   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00002   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00006   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00005   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00002   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00002   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00003   0.00000   0.00000   0.00000   8.85524
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    R2        2.07170   0.00000   0.00003   0.00000   0.00004   2.07174
    R3        2.07052   0.00001  -0.00004   0.00002  -0.00003   2.07049
    R4        2.07639   0.00002  -0.00004   0.00001  -0.00003   2.07637
    R5        2.84308  -0.00001  -0.00011   0.00004  -0.00008   2.84300
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    R8        2.62348  -0.00001  -0.00012   0.00001  -0.00012   2.62336
    R9        2.65185  -0.00001   0.00020  -0.00004   0.00016   2.65202
   R10        2.65548  -0.00004   0.00020  -0.00006   0.00013   2.65561
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   R17        2.91816  -0.00003   0.00012  -0.00010   0.00003   2.91818
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   R19        2.07724   0.00000  -0.00004  -0.00002  -0.00007   2.07717
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   R22        2.07672   0.00001  -0.00001   0.00000  -0.00001   2.07671
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   R32        2.07141  -0.00001   0.00000  -0.00001  -0.00001   2.07139
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   R37        2.08023   0.00000  -0.00003   0.00000  -0.00003   2.08021
   R38        2.61976   0.00011   0.00004   0.00008   0.00012   2.61988
   R39        2.65668  -0.00014   0.00017  -0.00016   0.00001   2.65669
   R40        2.65401  -0.00005  -0.00028  -0.00002  -0.00030   2.65371
   R41        2.03361   0.00000   0.00003   0.00000   0.00003   2.03365
   R42        2.59496   0.00008   0.00004   0.00007   0.00011   2.59507
   R43        1.91264   0.00000  -0.00001   0.00000   0.00000   1.91264
   R44        2.53243  -0.00004  -0.00002  -0.00002  -0.00004   2.53239
   R45        2.03601  -0.00002   0.00006  -0.00002   0.00003   2.03604
   R46        3.77068   0.00011   0.00042  -0.00005   0.00038   3.77106
   R47        2.91817   0.00001   0.00005  -0.00001   0.00004   2.91822
   R48        2.07276   0.00000  -0.00001   0.00000  -0.00001   2.07275
   R49        2.07225  -0.00001  -0.00002   0.00000  -0.00003   2.07222
   R50        2.07077   0.00000   0.00001   0.00000   0.00000   2.07077
   R51        2.84465  -0.00001  -0.00001   0.00000  -0.00001   2.84464
   R52        2.07817   0.00001   0.00001   0.00002   0.00002   2.07819
   R53        2.07855   0.00000  -0.00001   0.00001   0.00001   2.07856
   R54        2.62088   0.00014   0.00001   0.00009   0.00010   2.62099
   R55        2.65093  -0.00014   0.00006  -0.00012  -0.00006   2.65086
   R56        2.64666  -0.00008  -0.00011  -0.00001  -0.00012   2.64654
   R57        2.03309   0.00001   0.00006  -0.00003   0.00004   2.03312
   R58        2.59751   0.00009  -0.00001   0.00010   0.00009   2.59759
   R59        1.91252   0.00001   0.00000   0.00000   0.00000   1.91252
   R60        2.52926  -0.00008   0.00001  -0.00006  -0.00005   2.52921
   R61        2.03431  -0.00001   0.00000  -0.00001  -0.00001   2.03430
   R62        3.71030  -0.00006   0.00040   0.00001   0.00040   3.71070
   R63        1.85275   0.00002  -0.00030  -0.00019  -0.00049   1.85226
   R64        2.25117   0.00030   0.00781   0.00575   0.01356   2.26473
   R65        3.61892   0.00001  -0.00010  -0.00026  -0.00036   3.61856
   R66        2.38910   0.00000   0.00000   0.00001   0.00001   2.38912
   R67        2.59313   0.00000   0.00001   0.00000   0.00001   2.59314
   R68        2.87027  -0.00003  -0.00002  -0.00001  -0.00002   2.87025
   R69        4.81848  -0.00018  -0.00056   0.00162   0.00105   4.81953
   R70        2.76879   0.00006   0.00009  -0.00001   0.00008   2.76887
   R71        1.91386   0.00000  -0.00001   0.00000  -0.00001   1.91384
   R72        2.89796  -0.00004  -0.00004  -0.00005  -0.00009   2.89787
   R73        2.07287   0.00002   0.00001   0.00000   0.00001   2.07288
   R74        2.07019   0.00000  -0.00002   0.00002   0.00000   2.07019
   R75        2.41975   0.00005   0.00003   0.00002   0.00004   2.41979
   R76        2.54703   0.00000   0.00017   0.00000   0.00017   2.54720
   R77        3.97740  -0.00006   0.00124  -0.00032   0.00091   3.97831
   R78        1.91761   0.00001   0.00001   0.00000   0.00002   1.91763
   R79        2.78701   0.00005  -0.00018  -0.00003  -0.00021   2.78680
   R80        2.06883  -0.00001   0.00003   0.00002   0.00005   2.06888
   R81        2.06252   0.00000  -0.00001  -0.00002  -0.00003   2.06249
   R82        2.07101   0.00000  -0.00002  -0.00001  -0.00002   2.07099
   R83        2.07192   0.00001  -0.00006  -0.00001  -0.00007   2.07185
   R84        2.06896  -0.00001   0.00007   0.00002   0.00008   2.06904
   R85        2.06936   0.00000  -0.00002  -0.00001  -0.00002   2.06934
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    A2        1.93493   0.00000  -0.00006  -0.00001  -0.00007   1.93486
    A3        1.95206   0.00003  -0.00013   0.00008  -0.00006   1.95200
    A4        1.88889  -0.00001   0.00005  -0.00003   0.00002   1.88892
    A5        1.87433  -0.00003   0.00015  -0.00006   0.00009   1.87441
    A6        1.88695  -0.00001  -0.00003  -0.00002  -0.00005   1.88689
    A7        1.98809   0.00000  -0.00047   0.00003  -0.00044   1.98764
    A8        1.90859  -0.00001   0.00001  -0.00006  -0.00005   1.90854
    A9        1.90453   0.00002   0.00005   0.00009   0.00015   1.90467
   A10        1.88230   0.00000   0.00037  -0.00006   0.00032   1.88261
   A11        1.91948  -0.00001   0.00002   0.00002   0.00004   1.91953
   A12        1.85617   0.00000   0.00004  -0.00002   0.00002   1.85619
   A13        2.30970  -0.00006   0.00082  -0.00017   0.00064   2.31034
   A14        2.14313   0.00005  -0.00081   0.00022  -0.00059   2.14254
   A15        1.83035   0.00001  -0.00001  -0.00004  -0.00005   1.83030
   A16        1.91980   0.00001   0.00003   0.00005   0.00008   1.91989
   A17        2.24452  -0.00004  -0.00008  -0.00016  -0.00024   2.24427
   A18        2.11863   0.00003   0.00007   0.00011   0.00018   2.11880
   A19        1.89356  -0.00003  -0.00007   0.00002  -0.00005   1.89350
   A20        2.19221   0.00000   0.00004  -0.00003   0.00000   2.19221
   A21        2.19731   0.00003   0.00004   0.00002   0.00006   2.19737
   A22        1.92566   0.00002   0.00018  -0.00002   0.00015   1.92582
   A23        2.15821   0.00000  -0.00013   0.00006  -0.00007   2.15814
   A24        2.19931  -0.00002  -0.00004  -0.00004  -0.00008   2.19923
   A25        1.85540  -0.00002  -0.00013   0.00000  -0.00013   1.85527
   A26        2.23679   0.00009  -0.00194  -0.00011  -0.00206   2.23473
   A27        2.19006  -0.00007   0.00199   0.00010   0.00209   2.19215
   A28        1.93816   0.00005   0.00003   0.00021   0.00024   1.93840
   A29        1.93490   0.00001   0.00003  -0.00001   0.00002   1.93492
   A30        1.93271  -0.00004  -0.00024  -0.00010  -0.00034   1.93237
   A31        1.88897  -0.00003   0.00002  -0.00008  -0.00006   1.88892
   A32        1.88457   0.00000   0.00004  -0.00003   0.00001   1.88458
   A33        1.88256   0.00001   0.00013   0.00000   0.00013   1.88270
   A34        1.96795   0.00011   0.00035   0.00024   0.00059   1.96854
   A35        1.91472  -0.00002  -0.00011   0.00000  -0.00011   1.91461
   A36        1.91185  -0.00001  -0.00006   0.00012   0.00007   1.91192
   A37        1.89966  -0.00005  -0.00017  -0.00017  -0.00034   1.89932
   A38        1.89327  -0.00006   0.00000  -0.00018  -0.00017   1.89310
   A39        1.87394   0.00002  -0.00004  -0.00004  -0.00008   1.87386
   A40        1.93393  -0.00006  -0.00029  -0.00024  -0.00052   1.93342
   A41        1.93923   0.00000  -0.00001  -0.00012  -0.00014   1.93909
   A42        1.90731  -0.00005  -0.00020  -0.00032  -0.00052   1.90679
   A43        1.90380   0.00003   0.00031   0.00020   0.00051   1.90431
   A44        1.89089   0.00006   0.00001   0.00017   0.00017   1.89106
   A45        1.88747   0.00002   0.00020   0.00033   0.00053   1.88800
   A46        2.12328   0.00000   0.00060   0.00055   0.00117   2.12445
   A47        2.02733   0.00001  -0.00040  -0.00044  -0.00083   2.02649
   A48        2.13170  -0.00001  -0.00020  -0.00012  -0.00034   2.13136
   A49        1.78796   0.00006  -0.00091  -0.00120  -0.00212   1.78584
   A50        1.87837  -0.00006   0.00113   0.00102   0.00214   1.88051
   A51        1.93834  -0.00001  -0.00002  -0.00001  -0.00003   1.93831
   A52        1.92154  -0.00001   0.00008  -0.00005   0.00003   1.92157
   A53        1.94230   0.00000  -0.00002   0.00000  -0.00002   1.94228
   A54        1.88948   0.00001  -0.00006   0.00004  -0.00002   1.88946
   A55        1.89010   0.00001   0.00007   0.00003   0.00010   1.89020
   A56        1.88022   0.00000  -0.00004  -0.00001  -0.00005   1.88017
   A57        1.98067   0.00001  -0.00023  -0.00001  -0.00023   1.98044
   A58        1.90020  -0.00001  -0.00002  -0.00002  -0.00004   1.90016
   A59        1.90668   0.00000   0.00001  -0.00001   0.00000   1.90667
   A60        1.90135   0.00000   0.00010   0.00003   0.00012   1.90147
   A61        1.91400   0.00001   0.00017   0.00004   0.00021   1.91421
   A62        1.85681   0.00000  -0.00002  -0.00003  -0.00005   1.85676
   A63        2.32210  -0.00012  -0.00027  -0.00018  -0.00044   2.32165
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   A71        2.18973  -0.00002   0.00017  -0.00006   0.00011   2.18984
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   A136       1.90550  -0.00001   0.00006  -0.00006   0.00000   1.90550
   A137       1.97742   0.00000   0.00001   0.00005   0.00006   1.97748
   A138       1.87533  -0.00001  -0.00010  -0.00005  -0.00015   1.87518
   A139       1.89415  -0.00001   0.00012   0.00003   0.00015   1.89430
   A140       1.90481   0.00001  -0.00003  -0.00004  -0.00007   1.90474
   A141       1.70044  -0.00003  -0.00044   0.00052   0.00008   1.70053
   A142       1.54984   0.00007  -0.00040   0.00048   0.00008   1.54992
   A143       1.67160  -0.00003   0.00092  -0.00060   0.00031   1.67191
   A144       1.60329   0.00006   0.00063   0.00004   0.00067   1.60397
   A145       1.67283   0.00000  -0.00018  -0.00013  -0.00032   1.67251
   A146       1.54775   0.00005  -0.00038   0.00013  -0.00024   1.54751
   A147       1.49627   0.00005   0.00112  -0.00046   0.00065   1.49692
   A148       1.44811  -0.00003   0.00032  -0.00020   0.00013   1.44824
   A149       1.57345   0.00004  -0.00024  -0.00005  -0.00029   1.57316
   A150       1.60957   0.00000  -0.00088   0.00031  -0.00056   1.60901
   A151       1.47604  -0.00009   0.00072   0.00001   0.00073   1.47678
   A152       1.49918  -0.00007  -0.00137  -0.00015  -0.00152   1.49766
   A153       3.17326  -0.00005  -0.00211  -0.00060  -0.00271   3.17054
   A154       3.19671   0.00001   0.00067   0.00006   0.00074   3.19745
   A155       3.30374   0.00003   0.00019   0.00056   0.00076   3.30449
   A156       3.22144   0.00003   0.00052  -0.00012   0.00039   3.22183
   A157       3.32105  -0.00005  -0.00149  -0.00268  -0.00417   3.31688
   A158       3.00232   0.00004   0.00000   0.00028   0.00028   3.00260
   A159       3.03944  -0.00004   0.00050   0.00011   0.00061   3.04005
   A160       3.23160   0.00005  -0.00054   0.00003  -0.00051   3.23109
    D1        3.11304   0.00000   0.00044  -0.00009   0.00035   3.11340
    D2        1.00583   0.00001   0.00027   0.00001   0.00028   1.00611
    D3       -1.01787   0.00000   0.00018   0.00002   0.00020  -1.01767
    D4        1.02158   0.00000   0.00039  -0.00008   0.00032   1.02190
    D5       -1.08564   0.00001   0.00022   0.00003   0.00025  -1.08539
    D6       -3.10934   0.00000   0.00013   0.00004   0.00017  -3.10917
    D7       -1.08586  -0.00001   0.00057  -0.00009   0.00047  -1.08538
    D8        3.09011   0.00000   0.00040   0.00001   0.00040   3.09052
    D9        1.06641  -0.00001   0.00031   0.00002   0.00033   1.06674
   D10       -2.13068  -0.00001   0.00592  -0.00026   0.00566  -2.12501
   D11        1.01183   0.00000   0.00481  -0.00025   0.00456   1.01639
   D12       -0.00882  -0.00002   0.00590  -0.00036   0.00554  -0.00328
   D13        3.13369  -0.00002   0.00479  -0.00036   0.00443   3.13812
   D14        2.00839  -0.00003   0.00617  -0.00041   0.00576   2.01415
   D15       -1.13229  -0.00003   0.00506  -0.00041   0.00465  -1.12763
   D16       -3.13981   0.00001  -0.00087   0.00015  -0.00073  -3.14055
   D17        0.02543   0.00002  -0.00175   0.00024  -0.00151   0.02392
   D18        0.00098   0.00001   0.00009   0.00014   0.00023   0.00122
   D19       -3.11696   0.00001  -0.00078   0.00023  -0.00055  -3.11750
   D20        3.14094   0.00000   0.00093  -0.00064   0.00029   3.14123
   D21       -0.01601  -0.00001   0.00132  -0.00011   0.00121  -0.01480
   D22        0.00005   0.00000   0.00008  -0.00064  -0.00056  -0.00051
   D23        3.12628   0.00000   0.00048  -0.00011   0.00037   3.12665
   D24       -0.00166  -0.00002  -0.00023   0.00041   0.00019  -0.00148
   D25        3.09474  -0.00002  -0.00210   0.00030  -0.00179   3.09295
   D26        3.11828  -0.00002   0.00057   0.00033   0.00089   3.11917
   D27       -0.06851  -0.00002  -0.00130   0.00021  -0.00108  -0.06959
   D28       -0.00111  -0.00001  -0.00023   0.00094   0.00071  -0.00040
   D29        3.14092   0.00001  -0.00012   0.00059   0.00046   3.14138
   D30       -3.12729  -0.00001  -0.00063   0.00041  -0.00022  -3.12751
   D31        0.01474   0.00001  -0.00052   0.00005  -0.00047   0.01428
   D32        0.00168   0.00002   0.00028  -0.00083  -0.00055   0.00113
   D33       -3.09628   0.00001   0.00220  -0.00071   0.00150  -3.09478
   D34       -3.14036   0.00000   0.00017  -0.00046  -0.00029  -3.14066
   D35        0.04486  -0.00001   0.00209  -0.00034   0.00176   0.04662
   D36        2.00042  -0.00001  -0.00211  -0.00065  -0.00276   1.99766
   D37       -2.61180   0.00000  -0.00235  -0.00073  -0.00307  -2.61487
   D38        0.43979  -0.00005  -0.00180  -0.00076  -0.00257   0.43722
   D39       -1.03902   0.00003  -0.00261  -0.00076  -0.00337  -1.04240
   D40       -1.19445  -0.00001  -0.00439  -0.00079  -0.00518  -1.19962
   D41        0.47653   0.00000  -0.00462  -0.00087  -0.00549   0.47104
   D42       -2.75507  -0.00005  -0.00408  -0.00090  -0.00498  -2.76005
   D43        2.04930   0.00003  -0.00489  -0.00090  -0.00579   2.04351
   D44        1.06726   0.00000   0.00053  -0.00009   0.00044   1.06770
   D45       -3.09566   0.00000   0.00047  -0.00014   0.00033  -3.09533
   D46       -1.04283   0.00001   0.00033  -0.00011   0.00022  -1.04261
   D47       -1.03335  -0.00001   0.00046  -0.00012   0.00034  -1.03301
   D48        1.08691  -0.00001   0.00040  -0.00017   0.00023   1.08714
   D49        3.13974   0.00000   0.00026  -0.00014   0.00012   3.13986
   D50       -3.12231   0.00000   0.00043  -0.00005   0.00038  -3.12192
   D51       -1.00204   0.00000   0.00038  -0.00010   0.00028  -1.00177
   D52        1.05079   0.00001   0.00023  -0.00007   0.00016   1.05095
   D53       -1.05855   0.00000  -0.00026   0.00049   0.00022  -1.05834
   D54        1.06089   0.00000  -0.00008   0.00050   0.00042   1.06131
   D55       -3.14091   0.00000   0.00003   0.00063   0.00065  -3.14025
   D56        3.09585  -0.00001  -0.00024   0.00044   0.00020   3.09605
   D57       -1.06789  -0.00001  -0.00006   0.00046   0.00040  -1.06749
   D58        1.01350  -0.00001   0.00005   0.00058   0.00063   1.01413
   D59        1.06211   0.00002  -0.00010   0.00067   0.00057   1.06268
   D60       -3.10163   0.00002   0.00008   0.00069   0.00077  -3.10086
   D61       -1.02025   0.00002   0.00019   0.00081   0.00100  -1.01924
   D62       -0.92353   0.00000  -0.00156  -0.00303  -0.00460  -0.92813
   D63        2.17406   0.00001  -0.00153  -0.00323  -0.00476   2.16930
   D64       -3.06369   0.00001  -0.00156  -0.00286  -0.00443  -3.06812
   D65        0.03389   0.00003  -0.00153  -0.00306  -0.00459   0.02930
   D66        1.16867  -0.00007  -0.00197  -0.00346  -0.00544   1.16324
   D67       -2.01692  -0.00005  -0.00194  -0.00366  -0.00560  -2.02252
   D68        2.97812  -0.00002  -0.00335  -0.00175  -0.00510   2.97303
   D69       -0.11682  -0.00004  -0.00338  -0.00153  -0.00492  -0.12174
   D70       -2.98962   0.00000   0.00169   0.00110   0.00280  -2.98682
   D71        0.10773   0.00001   0.00175   0.00092   0.00268   0.11041
   D72        0.06599   0.00005   0.00357   0.00241   0.00595   0.07194
   D73       -0.05191   0.00001   0.00014   0.00085   0.00102  -0.05089
   D74        2.34872  -0.00010   0.00300   0.00194   0.00495   2.35367
   D75       -1.03392   0.00000  -0.00018  -0.00003  -0.00021  -1.03413
   D76        1.08667   0.00000  -0.00022  -0.00001  -0.00023   1.08644
   D77        3.10768  -0.00001  -0.00025  -0.00006  -0.00031   3.10736
   D78       -3.12646   0.00001  -0.00014  -0.00004  -0.00018  -3.12663
   D79       -1.00586   0.00000  -0.00018  -0.00002  -0.00020  -1.00606
   D80        1.01515  -0.00001  -0.00021  -0.00007  -0.00028   1.01486
   D81        1.07323   0.00001  -0.00013   0.00001  -0.00012   1.07311
   D82       -3.08936   0.00001  -0.00017   0.00002  -0.00014  -3.08950
   D83       -1.06835  -0.00001  -0.00020  -0.00002  -0.00023  -1.06858
   D84       -0.23806   0.00000  -0.00045  -0.00136  -0.00181  -0.23987
   D85        2.88385  -0.00002  -0.00058  -0.00162  -0.00220   2.88165
   D86       -2.35801   0.00001  -0.00034  -0.00135  -0.00169  -2.35971
   D87        0.76390  -0.00001  -0.00048  -0.00161  -0.00209   0.76181
   D88        1.89948   0.00001  -0.00046  -0.00135  -0.00182   1.89766
   D89       -1.26180  -0.00001  -0.00060  -0.00162  -0.00222  -1.26401
   D90        3.11752   0.00001   0.00001   0.00019   0.00019   3.11771
   D91        0.01556  -0.00001  -0.00052  -0.00017  -0.00069   0.01487
   D92       -0.00687   0.00003   0.00012   0.00042   0.00054  -0.00633
   D93       -3.10882   0.00001  -0.00041   0.00006  -0.00035  -3.10917
   D94       -3.11662   0.00000   0.00000  -0.00008  -0.00007  -3.11669
   D95       -0.01678   0.00002  -0.00016   0.00018   0.00003  -0.01675
   D96        0.01010  -0.00002  -0.00010  -0.00028  -0.00038   0.00972
   D97        3.10994   0.00000  -0.00026  -0.00002  -0.00028   3.10966
   D98        0.00115  -0.00003  -0.00009  -0.00041  -0.00050   0.00065
   D99       -2.92248   0.00002  -0.00119   0.00015  -0.00105  -2.92352
   D100       3.10675  -0.00001   0.00038  -0.00008   0.00030   3.10705
   D101       0.18312   0.00003  -0.00072   0.00047  -0.00024   0.18288
   D102      -0.00987   0.00001   0.00005   0.00003   0.00008  -0.00979
   D103       3.07825   0.00002  -0.00044   0.00017  -0.00027   3.07797
   D104      -3.10966  -0.00002   0.00022  -0.00023  -0.00001  -3.10968
   D105      -0.02155   0.00000  -0.00027  -0.00009  -0.00037  -0.02192
   D106       0.00534   0.00001   0.00003   0.00022   0.00025   0.00559
   D107       2.92936   0.00000   0.00142  -0.00042   0.00099   2.93035
   D108      -3.08336   0.00000   0.00051   0.00010   0.00060  -3.08276
   D109      -0.15934  -0.00002   0.00189  -0.00055   0.00134  -0.15800
   D110      -0.50844   0.00001  -0.00101   0.00036  -0.00064  -0.50908
   D111      -2.07134  -0.00005  -0.00054  -0.00015  -0.00069  -2.07203
   D112       1.16102  -0.00002  -0.00013  -0.00023  -0.00036   1.16066
   D113       2.77243  -0.00002  -0.00101   0.00009  -0.00092   2.77151
   D114       2.89064   0.00004  -0.00248   0.00107  -0.00140   2.88924
   D115       1.32774  -0.00002  -0.00201   0.00055  -0.00145   1.32629
   D116      -1.72308   0.00002  -0.00160   0.00048  -0.00112  -1.72420
   D117      -0.11167   0.00001  -0.00248   0.00079  -0.00168  -0.11336
   D118      -1.05121   0.00000  -0.00052  -0.00012  -0.00064  -1.05185
   D119       3.10713  -0.00001  -0.00041  -0.00021  -0.00062   3.10650
   D120       1.08371   0.00000  -0.00041  -0.00013  -0.00054   1.08317
   D121       1.05631   0.00000  -0.00037  -0.00009  -0.00046   1.05584
   D122      -1.06854   0.00000  -0.00027  -0.00018  -0.00045  -1.06898
   D123      -3.09196   0.00001  -0.00027  -0.00009  -0.00036  -3.09232
   D124      -3.13303   0.00000  -0.00041  -0.00012  -0.00053  -3.13357
   D125       1.02531  -0.00001  -0.00031  -0.00021  -0.00052   1.02479
   D126      -0.99811   0.00000  -0.00031  -0.00012  -0.00043  -0.99854
   D127       0.48905   0.00000  -0.00289  -0.00165  -0.00454   0.48452
   D128      -2.65148   0.00001  -0.00208  -0.00206  -0.00414  -2.65561
   D129       2.61214  -0.00001  -0.00306  -0.00160  -0.00467   2.60748
   D130      -0.52839   0.00000  -0.00225  -0.00202  -0.00427  -0.53266
   D131      -1.63852   0.00000  -0.00292  -0.00165  -0.00456  -1.64309
   D132       1.50413   0.00000  -0.00211  -0.00206  -0.00416   1.49997
   D133      -3.13305   0.00000   0.00071  -0.00027   0.00044  -3.13261
   D134      -0.00206   0.00002   0.00011   0.00019   0.00030  -0.00176
   D135       0.00762   0.00000   0.00001   0.00008   0.00010   0.00772
   D136       3.13861   0.00001  -0.00059   0.00054  -0.00004   3.13857
   D137       3.13319  -0.00001  -0.00062   0.00018  -0.00044   3.13275
   D138       0.01106   0.00002   0.00004   0.00049   0.00053   0.01158
   D139      -0.00759   0.00000   0.00000  -0.00013  -0.00013  -0.00773
   D140      -3.12972   0.00002   0.00066   0.00017   0.00083  -3.12889
   D141      -0.00490   0.00001  -0.00002   0.00000  -0.00002  -0.00493
   D142       3.05135   0.00001   0.00288  -0.00003   0.00285   3.05420
   D143      -3.13684   0.00000   0.00053  -0.00042   0.00011  -3.13673
   D144      -0.08058  -0.00001   0.00343  -0.00045   0.00298  -0.07760
   D145       0.00488   0.00001  -0.00001   0.00014   0.00013   0.00500
   D146      -3.11081   0.00003   0.00089   0.00025   0.00114  -3.10967
   D147       3.12701  -0.00002  -0.00067  -0.00017  -0.00084   3.12617
   D148       0.01132   0.00000   0.00023  -0.00005   0.00018   0.01150
   D149      -0.00003  -0.00001   0.00002  -0.00008  -0.00006  -0.00009
   D150      -3.06196  -0.00001  -0.00270  -0.00004  -0.00274  -3.06470
   D151       3.11585  -0.00003  -0.00087  -0.00020  -0.00107   3.11479
   D152       0.05392  -0.00003  -0.00358  -0.00016  -0.00374   0.05018
   D153      -1.52999   0.00003   0.00267   0.00199   0.00466  -1.52533
   D154       0.16900   0.00000   0.00219   0.00256   0.00476   0.17376
   D155       1.65164   0.00005   0.00338   0.00209   0.00548   1.65712
   D156      -3.13324  -0.00003   0.00204   0.00195   0.00398  -3.12925
   D157       1.51347   0.00002   0.00601   0.00194   0.00795   1.52143
   D158      -3.07072   0.00000   0.00552   0.00252   0.00805  -3.06268
   D159      -1.58808   0.00004   0.00672   0.00205   0.00876  -1.57932
   D160      -0.08977  -0.00004   0.00537   0.00190   0.00727  -0.08250
   D161       0.00861  -0.00002  -0.00057  -0.00140  -0.00196   0.00666
   D162      -2.51429  -0.00003  -0.00437  -0.00393  -0.00827  -2.52256
   D163       1.72082  -0.00004   0.00375   0.00384   0.00758   1.72840
   D164       0.02203  -0.00001   0.00424   0.00329   0.00752   0.02955
   D165      -1.47326  -0.00006   0.00312   0.00375   0.00686  -1.46640
   D166      -2.96837   0.00002   0.00437   0.00393   0.00830  -2.96007
   D167      -0.64428   0.00001  -0.00061   0.00206   0.00144  -0.64284
   D168      -2.34307   0.00004  -0.00013   0.00151   0.00138  -2.34169
   D169       2.44482  -0.00001  -0.00125   0.00197   0.00073   2.44554
   D170       0.94971   0.00006   0.00001   0.00215   0.00216   0.95187
   D171       0.83843  -0.00003  -0.00134   0.00034  -0.00100   0.83743
   D172      -2.31828  -0.00002  -0.00092  -0.00020  -0.00112  -2.31940
   D173       0.08560   0.00004   0.00006   0.00034   0.00040   0.08600
   D174      -3.10589   0.00004   0.00039  -0.00033   0.00006  -3.10583
   D175      -3.04162   0.00003  -0.00034   0.00085   0.00052  -3.04110
   D176       0.05008   0.00003   0.00000   0.00018   0.00018   0.05025
   D177      -1.14935   0.00000   0.00466   0.00294   0.00760  -1.14175
   D178       0.89526   0.00000   0.00454   0.00289   0.00742   0.90268
   D179       3.02192   0.00000   0.00455   0.00282   0.00737   3.02929
   D180       1.97788   0.00001   0.00505   0.00243   0.00748   1.98536
   D181      -2.26070   0.00001   0.00493   0.00237   0.00730  -2.25340
   D182      -0.13404   0.00001   0.00494   0.00231   0.00725  -0.12679
   D183       3.08591  -0.00002   0.00191  -0.00082   0.00109   3.08700
   D184       1.40276  -0.00002   0.00227  -0.00076   0.00151   1.40426
   D185      -1.65250   0.00003   0.00164  -0.00073   0.00091  -1.65159
   D186      -0.17957  -0.00006   0.00237  -0.00075   0.00162  -0.17795
   D187      -1.54195   0.00007   0.00107  -0.00007   0.00100  -1.54095
   D188       0.48666   0.00001   0.00095  -0.00049   0.00047   0.48712
   D189       2.56616   0.00001   0.00111  -0.00042   0.00070   2.56685
   D190       1.64943   0.00007   0.00074   0.00060   0.00134   1.65077
   D191      -2.60515   0.00002   0.00062   0.00018   0.00080  -2.60434
   D192      -0.52565   0.00002   0.00078   0.00026   0.00103  -0.52462
   D193       0.87437   0.00001  -0.00047  -0.00126  -0.00173   0.87264
   D194      -2.30562   0.00001  -0.00023  -0.00069  -0.00093  -2.30654
   D195      -1.19963  -0.00001  -0.00047  -0.00113  -0.00161  -1.20124
   D196       1.90357   0.00000  -0.00024  -0.00056  -0.00080   1.90277
   D197       3.02892   0.00003  -0.00047  -0.00097  -0.00144   3.02747
   D198      -0.15107   0.00003  -0.00023  -0.00040  -0.00064  -0.15170
   D199       0.87681   0.00004   0.00208   0.00142   0.00351   0.88031
   D200      -2.22434   0.00004   0.00184   0.00082   0.00267  -2.22167
   D201      -0.00258   0.00003  -0.00098   0.00017  -0.00081  -0.00339
   D202      -2.94027   0.00003  -0.00022  -0.00036  -0.00058  -2.94085
   D203       3.10009   0.00003  -0.00074   0.00075   0.00000   3.10010
   D204       0.16240   0.00003   0.00002   0.00022   0.00024   0.16265
   D205       2.17393  -0.00003  -0.00223  -0.00044  -0.00267   2.17127
   D206      -2.55934   0.00004  -0.00263   0.00004  -0.00259  -2.56193
   D207       0.50493   0.00001  -0.00311   0.00017  -0.00293   0.50200
   D208      -1.11174   0.00000  -0.00230  -0.00016  -0.00246  -1.11420
   D209      -2.43887  -0.00003   0.00386   0.00366   0.00752  -2.43135
   D210      -0.34544  -0.00003   0.00393   0.00366   0.00759  -0.33785
   D211       1.72736   0.00000   0.00384   0.00367   0.00751   1.73486
   D212       0.90464  -0.00003   0.00462   0.00314   0.00776   0.91240
   D213       2.99807  -0.00003   0.00469   0.00314   0.00783   3.00590
   D214      -1.21232   0.00000   0.00460   0.00315   0.00775  -1.20457
         Item               Value     Threshold  Converged?
 Maximum Force            0.000300     0.000450     YES
 RMS     Force            0.000041     0.000300     YES
 Maximum Displacement     0.023227     0.001800     NO 
 RMS     Displacement     0.005625     0.001200     NO 
 Predicted change in Energy=-4.632418D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.142964   -2.712064   -3.366942
      2          6           0       -3.392286   -1.366694   -3.549912
      3          6           0       -2.136790   -1.253132   -2.728810
      4          6           0       -1.729724   -0.342947   -1.762876
      5          7           0       -1.073126   -2.162066   -2.838135
      6          6           0       -0.083210   -1.783316   -1.959784
      7          7           0       -0.449779   -0.681918   -1.292057
      8          6           0       -5.237733   -0.753057   -0.103955
      9          6           0       -5.846300    0.300868    0.846599
     10          6           0       -5.144817    1.678346    0.743309
     11          6           0       -3.670916    1.562827    1.109229
     12          8           0       -3.294289    1.039343    2.199934
     13          8           0       -2.794497    2.000301    0.184579
     14          6           0       -2.252384   -3.814924    3.277919
     15          6           0       -0.826455   -3.584170    3.824715
     16          6           0       -0.050311   -2.544668    3.057563
     17          6           0       -0.249951   -1.929015    1.831525
     18          7           0        1.128950   -1.966536    3.559107
     19          6           0        1.591533   -1.037048    2.660281
     20          7           0        0.774481   -0.997130    1.598841
     21          6           0        4.634108   -4.054130   -1.295559
     22          6           0        5.115168   -2.658927   -1.750213
     23          6           0        4.089922   -1.586553   -1.495521
     24          6           0        3.081624   -1.469652   -0.550352
     25          7           0        3.994627   -0.418326   -2.266200
     26          6           0        2.957184    0.347062   -1.789351
     27          7           0        2.386862   -0.269717   -0.747416
     28          1           0       -5.059996   -2.719962   -3.967694
     29          1           0       -4.419244   -2.865123   -2.317797
     30          1           0       -3.532704   -3.567604   -3.687755
     31          1           0       -4.054033   -0.540558   -3.268056
     32          1           0       -3.158286   -1.226322   -4.616241
     33          1           0       -2.267611    0.504951   -1.367985
     34          1           0       -1.046825   -2.966868   -3.450241
     35          1           0        0.847007   -2.314073   -1.843737
     36          1           0       -4.181526   -0.933226    0.131524
     37          1           0       -5.305171   -0.422142   -1.149980
     38          1           0       -5.772050   -1.708627   -0.017675
     39          1           0       -6.914424    0.429205    0.622262
     40          1           0       -5.769383   -0.051437    1.882703
     41          1           0       -5.232045    2.090573   -0.268070
     42          1           0       -5.620639    2.380485    1.441796
     43          1           0       -2.838922   -2.889300    3.304425
     44          1           0       -2.770537   -4.567096    3.883099
     45          1           0       -2.228103   -4.177957    2.242588
     46          1           0       -0.895154   -3.273504    4.878037
     47          1           0       -0.276372   -4.537644    3.817437
     48          1           0       -1.054875   -2.060770    1.129487
     49          1           0        1.547559   -2.174423    4.456851
     50          1           0        2.446578   -0.397026    2.802122
     51          1           0        4.419512   -4.070395   -0.220026
     52          1           0        3.725755   -4.353846   -1.831780
     53          1           0        5.407837   -4.805637   -1.488867
     54          1           0        5.354600   -2.689425   -2.823131
     55          1           0        6.052951   -2.412596   -1.230864
     56          1           0        2.807780   -2.153316    0.233956
     57          1           0        4.581849   -0.185739   -3.056983
     58          1           0        2.631325    1.286134   -2.202653
     59          8           0       -0.676121    1.256624    1.062801
     60          1           0       -1.003497    0.865963    1.900026
     61          1           0       -1.674681    1.677225    0.550708
     62          6           0        3.099609    2.674835    1.328306
     63          8           0        2.503622    1.599954    1.624613
     64          7           0        2.421444    3.769216    0.853502
     65          6           0        0.959943    3.807789    0.756493
     66          6           0        0.425320    3.263516   -0.573741
     67          8           0        0.814550    2.129954   -1.024535
     68          7           0       -0.497352    4.011178   -1.211364
     69          1           0        0.530990    3.146643    1.519459
     70          1           0        0.614960    4.832137    0.934847
     71          1           0        2.946380    4.597439    0.600171
     72          1           0       -0.787343    4.882678   -0.779924
     73          6           0       -1.290538    3.535365   -2.359944
     74          1           0       -1.379220    4.331940   -3.105734
     75          1           0       -0.784841    2.674417   -2.800673
     76          1           0       -2.281505    3.226181   -2.008609
     77          6           0        4.601212    2.827486    1.498166
     78          1           0        4.848569    2.774531    2.564959
     79          1           0        5.106031    1.991928    1.002399
     80          1           0        4.988901    3.769889    1.097295
     81         27           0        0.785705    0.398267    0.172310
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009993      0.0743362      0.0675293
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5177.4104069410 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34256 LenP2D=  125299.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000270    0.000152   -0.000767 Ang=   0.09 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7605 S= 0.5052
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44093242     A.U. after   32 cycles
            NFock= 32  Conv=0.93D-09     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7607 S= 0.5053
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7607,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34256 LenP2D=  125299.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000051225    0.000015471    0.000000537
      3        6           0.000047258    0.000173380    0.000007744
      4        6           0.000063705   -0.000030217    0.000022164
      5        7           0.000001052   -0.000054077    0.000053582
      6        6           0.000027835    0.000084848   -0.000134856
      7        7          -0.000204300   -0.000177871    0.000033627
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000004511    0.000169281    0.000072242
     10        6           0.000127675   -0.000213206   -0.000019768
     11        6          -0.000148500    0.000109984    0.000034032
     12        8          -0.000036592   -0.000042109   -0.000053591
     13        8           0.000058542   -0.000033317   -0.000022203
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000023762   -0.000032292    0.000054488
     16        6           0.000219456    0.000017404   -0.000181045
     17        6          -0.000055122   -0.000053231    0.000052410
     18        7          -0.000217506    0.000066870    0.000018367
     19        6          -0.000004366   -0.000159537    0.000029331
     20        7           0.000081803    0.000178388    0.000026531
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000049303    0.000011543   -0.000025860
     23        6           0.000077256   -0.000124303    0.000143619
     24        6          -0.000167475    0.000041809   -0.000005031
     25        7           0.000100552    0.000142380   -0.000055847
     26        6          -0.000118315   -0.000041035   -0.000102647
     27        7           0.000132914   -0.000083206   -0.000078160
     28        1           0.000005367    0.000015052    0.000000015
     29        1          -0.000006690    0.000007057   -0.000013699
     30        1          -0.000013730    0.000023490    0.000010846
     31        1          -0.000001273    0.000008569   -0.000029530
     32        1           0.000006071   -0.000036259   -0.000006992
     33        1          -0.000027950    0.000032606    0.000000432
     34        1          -0.000011811    0.000001197    0.000001584
     35        1           0.000006625   -0.000017199    0.000001518
     36        1          -0.000002790    0.000010882    0.000032063
     37        1           0.000004520    0.000007830    0.000006668
     38        1          -0.000009856    0.000010341   -0.000000651
     39        1           0.000000806   -0.000022727    0.000003329
     40        1           0.000002474   -0.000032890   -0.000014130
     41        1          -0.000002125    0.000026607   -0.000011953
     42        1          -0.000034083    0.000059165   -0.000013367
     43        1           0.000010540    0.000003882   -0.000006260
     44        1           0.000010594    0.000001609   -0.000003526
     45        1           0.000002153    0.000003113   -0.000003209
     46        1          -0.000003310    0.000003869   -0.000005418
     47        1          -0.000003848    0.000007419   -0.000002710
     48        1           0.000007094    0.000014038    0.000004350
     49        1           0.000029554   -0.000001919    0.000012021
     50        1           0.000016027    0.000059996    0.000008863
     51        1          -0.000002036   -0.000000052    0.000001740
     52        1          -0.000002305   -0.000001596   -0.000001944
     53        1           0.000005046   -0.000009170    0.000004242
     54        1           0.000006058    0.000007684    0.000007248
     55        1           0.000007041   -0.000008313   -0.000003595
     56        1           0.000025052   -0.000018177   -0.000038099
     57        1          -0.000020679   -0.000000695    0.000020384
     58        1           0.000013177    0.000015620    0.000025094
     59        8           0.000285995   -0.000313511    0.000072531
     60        1           0.000087656    0.000178232    0.000015893
     61        1          -0.000310410   -0.000040519    0.000108240
     62        6           0.000099583    0.000005853   -0.000161769
     63        8          -0.000145073    0.000001962    0.000295114
     64        7           0.000004084    0.000014050    0.000021766
     65        6           0.000027568    0.000004727    0.000052085
     66        6          -0.000048695   -0.000047278    0.000094839
     67        8          -0.000027949   -0.000015918   -0.000259984
     68        7           0.000014060    0.000037549   -0.000098341
     69        1          -0.000032469    0.000032387   -0.000000313
     70        1           0.000019336   -0.000005918    0.000002666
     71        1          -0.000016901   -0.000013688   -0.000030793
     72        1           0.000046814   -0.000048115    0.000049071
     73        6          -0.000058871    0.000061284    0.000059506
     74        1          -0.000015293   -0.000011572   -0.000028095
     75        1           0.000023496   -0.000027508    0.000022827
     76        1           0.000012884   -0.000000114    0.000000176
     77        6          -0.000037732    0.000021966    0.000028971
     78        1           0.000003484   -0.000009482   -0.000004584
     79        1           0.000005002   -0.000001172   -0.000007669
     80        1           0.000002671   -0.000001376   -0.000002268
     81       27           0.000183218    0.000174963   -0.000036980
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000313511 RMS     0.000074883

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000272542 RMS     0.000037989
 Search for a local minimum.
 Step number  26 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26
 DE= -8.24D-06 DEPred=-4.63D-06 R= 1.78D+00
 TightC=F SS=  1.41D+00  RLast= 5.88D-02 DXNew= 1.0693D+00 1.7641D-01
 Trust test= 1.78D+00 RLast= 5.88D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  0  1  1  0
     Eigenvalues ---    0.00083   0.00182   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00252   0.00346   0.00359   0.00432
     Eigenvalues ---    0.00513   0.00530   0.00563   0.00736   0.00749
     Eigenvalues ---    0.00827   0.00954   0.01171   0.01271   0.01310
     Eigenvalues ---    0.01338   0.01378   0.01464   0.01541   0.01574
     Eigenvalues ---    0.01680   0.01689   0.01779   0.01833   0.01841
     Eigenvalues ---    0.01881   0.01924   0.02027   0.02033   0.02148
     Eigenvalues ---    0.02167   0.02196   0.02251   0.02277   0.02311
     Eigenvalues ---    0.02357   0.02477   0.02581   0.02618   0.02931
     Eigenvalues ---    0.03090   0.03505   0.03635   0.03716   0.03938
     Eigenvalues ---    0.04030   0.04132   0.04198   0.04308   0.04711
     Eigenvalues ---    0.04879   0.05165   0.05302   0.05356   0.05381
     Eigenvalues ---    0.05382   0.05395   0.05405   0.05435   0.05482
     Eigenvalues ---    0.05506   0.05510   0.05535   0.05591   0.05800
     Eigenvalues ---    0.06214   0.06708   0.06886   0.06901   0.07058
     Eigenvalues ---    0.07371   0.07470   0.07604   0.07747   0.07900
     Eigenvalues ---    0.08190   0.08297   0.08802   0.09169   0.09337
     Eigenvalues ---    0.09437   0.09506   0.09620   0.10042   0.10492
     Eigenvalues ---    0.10624   0.10991   0.11862   0.12245   0.12627
     Eigenvalues ---    0.12767   0.12971   0.13005   0.13066   0.14176
     Eigenvalues ---    0.15170   0.15797   0.15943   0.15955   0.15965
     Eigenvalues ---    0.15984   0.15986   0.15990   0.15992   0.15993
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16006   0.16006   0.16008   0.16022
     Eigenvalues ---    0.16028   0.16050   0.16064   0.16133   0.16302
     Eigenvalues ---    0.16398   0.16971   0.17374   0.20304   0.21216
     Eigenvalues ---    0.21567   0.21630   0.21904   0.22205   0.22506
     Eigenvalues ---    0.22659   0.22786   0.22905   0.23137   0.23529
     Eigenvalues ---    0.23554   0.23932   0.24143   0.24493   0.24668
     Eigenvalues ---    0.24922   0.25005   0.25443   0.27183   0.27325
     Eigenvalues ---    0.27739   0.28025   0.28075   0.28188   0.28272
     Eigenvalues ---    0.29480   0.30532   0.31444   0.31582   0.31661
     Eigenvalues ---    0.32337   0.33595   0.33628   0.33643   0.33686
     Eigenvalues ---    0.33696   0.33756   0.33759   0.33771   0.33804
     Eigenvalues ---    0.33871   0.33979   0.33982   0.34009   0.34024
     Eigenvalues ---    0.34043   0.34058   0.34078   0.34094   0.34102
     Eigenvalues ---    0.34129   0.34165   0.34173   0.34176   0.34221
     Eigenvalues ---    0.34232   0.34259   0.34262   0.34286   0.34362
     Eigenvalues ---    0.34604   0.35102   0.35643   0.36071   0.36300
     Eigenvalues ---    0.36318   0.36345   0.36364   0.36378   0.39237
     Eigenvalues ---    0.39562   0.40218   0.42513   0.42595   0.42942
     Eigenvalues ---    0.45128   0.45165   0.45407   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45702   0.45949   0.48714   0.48925
     Eigenvalues ---    0.49043   0.49079   0.49957   0.54845   0.55006
     Eigenvalues ---    0.55425   0.55745   0.55943   0.71466   0.71571
     Eigenvalues ---    0.749871000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-1.75835357D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.45871    0.31473   -1.39830    0.22034    0.40453
 Iteration  1 RMS(Cart)=  0.00509600 RMS(Int)=  0.00001200
 Iteration  2 RMS(Cart)=  0.00003595 RMS(Int)=  0.00000515
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000515
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00004   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00010   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00001   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00004   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00006   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00004   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00000   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00001   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00001   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93183  -0.00006  -0.00010  -0.00002  -0.00012   2.93170
    R2        2.07174   0.00000   0.00003  -0.00001   0.00003   2.07177
    R3        2.07049   0.00002  -0.00001   0.00002   0.00001   2.07050
    R4        2.07637   0.00001   0.00000   0.00000   0.00000   2.07637
    R5        2.84300   0.00000  -0.00009   0.00003  -0.00007   2.84293
    R6        2.06996   0.00000   0.00000   0.00000   0.00000   2.06997
    R7        2.08000   0.00000  -0.00003   0.00001  -0.00003   2.07997
    R8        2.62336   0.00001  -0.00014   0.00006  -0.00009   2.62328
    R9        2.65202  -0.00003   0.00015  -0.00008   0.00008   2.65209
   R10        2.65561  -0.00007   0.00007  -0.00008  -0.00001   2.65559
   R11        2.03897  -0.00001  -0.00008  -0.00003  -0.00011   2.03887
   R12        2.60130   0.00005  -0.00011   0.00004  -0.00006   2.60124
   R13        1.91140   0.00000   0.00000   0.00001   0.00001   1.91141
   R14        2.53062   0.00002  -0.00006   0.00002  -0.00004   2.53058
   R15        2.03571   0.00000  -0.00002  -0.00001  -0.00003   2.03568
   R16        4.15636   0.00001  -0.00055  -0.00091  -0.00146   4.15490
   R17        2.91818  -0.00003  -0.00006  -0.00004  -0.00009   2.91809
   R18        2.07309  -0.00001  -0.00001   0.00000  -0.00001   2.07308
   R19        2.07717   0.00000  -0.00005   0.00000  -0.00006   2.07711
   R20        2.07531   0.00001  -0.00004   0.00001  -0.00003   2.07528
   R21        2.92767   0.00009   0.00051   0.00012   0.00063   2.92830
   R22        2.07671   0.00000   0.00001  -0.00001   0.00000   2.07671
   R23        2.07315   0.00000   0.00002   0.00001   0.00003   2.07318
   R24        2.87811  -0.00008  -0.00031  -0.00015  -0.00046   2.87765
   R25        2.07046  -0.00002  -0.00011  -0.00002  -0.00013   2.07033
   R26        2.07637  -0.00001  -0.00011  -0.00003  -0.00014   2.07623
   R27        2.39446   0.00004  -0.00068  -0.00029  -0.00097   2.39349
   R28        2.54551   0.00006   0.00093   0.00041   0.00134   2.54684
   R29        4.37819   0.00007   0.01393   0.00762   0.02156   4.39975
   R30        2.30857  -0.00004  -0.00884  -0.00333  -0.01217   2.29640
   R31        2.91870   0.00001   0.00011  -0.00004   0.00006   2.91876
   R32        2.07139  -0.00001  -0.00002   0.00000  -0.00002   2.07137
   R33        2.07051   0.00000   0.00001   0.00000   0.00001   2.07052
   R34        2.07379   0.00000  -0.00001   0.00000  -0.00001   2.07378
   R35        2.84809   0.00000  -0.00002   0.00000  -0.00002   2.84808
   R36        2.07932   0.00000   0.00000   0.00001   0.00000   2.07932
   R37        2.08021   0.00000  -0.00002   0.00001  -0.00001   2.08020
   R38        2.61988   0.00009   0.00018   0.00002   0.00021   2.62009
   R39        2.65669  -0.00015  -0.00012  -0.00011  -0.00023   2.65646
   R40        2.65371   0.00000  -0.00031   0.00008  -0.00022   2.65349
   R41        2.03365   0.00000   0.00002   0.00001   0.00003   2.03368
   R42        2.59507   0.00007   0.00014   0.00006   0.00019   2.59526
   R43        1.91264   0.00000   0.00000  -0.00001   0.00000   1.91264
   R44        2.53239  -0.00003  -0.00004  -0.00003  -0.00008   2.53231
   R45        2.03604  -0.00002   0.00001  -0.00003  -0.00002   2.03602
   R46        3.77106   0.00008   0.00082   0.00122   0.00204   3.77310
   R47        2.91822  -0.00001   0.00008  -0.00007   0.00001   2.91822
   R48        2.07275   0.00000  -0.00002   0.00001  -0.00001   2.07274
   R49        2.07222   0.00000  -0.00003   0.00001  -0.00002   2.07220
   R50        2.07077   0.00000   0.00000  -0.00001   0.00000   2.07077
   R51        2.84464  -0.00002  -0.00001  -0.00004  -0.00005   2.84459
   R52        2.07819   0.00001   0.00002   0.00002   0.00004   2.07823
   R53        2.07856   0.00001   0.00001   0.00002   0.00003   2.07859
   R54        2.62099   0.00009   0.00017   0.00001   0.00019   2.62117
   R55        2.65086  -0.00012  -0.00017  -0.00003  -0.00020   2.65066
   R56        2.64654  -0.00004  -0.00019   0.00003  -0.00016   2.64638
   R57        2.03312   0.00001   0.00006  -0.00001   0.00005   2.03317
   R58        2.59759   0.00008   0.00014   0.00006   0.00019   2.59779
   R59        1.91252   0.00000   0.00000   0.00000   0.00000   1.91252
   R60        2.52921  -0.00006  -0.00007  -0.00005  -0.00012   2.52909
   R61        2.03430  -0.00001  -0.00002   0.00000  -0.00002   2.03428
   R62        3.71070  -0.00006   0.00007  -0.00007   0.00000   3.71070
   R63        1.85226   0.00006  -0.00024   0.00000  -0.00024   1.85201
   R64        2.26473   0.00027   0.00799   0.00410   0.01208   2.27682
   R65        3.61856  -0.00002   0.00011  -0.00027  -0.00017   3.61839
   R66        2.38912  -0.00003   0.00002   0.00001   0.00003   2.38915
   R67        2.59314   0.00000   0.00004  -0.00010  -0.00006   2.59307
   R68        2.87025  -0.00003  -0.00009   0.00002  -0.00007   2.87018
   R69        4.81953  -0.00019  -0.00192  -0.00429  -0.00621   4.81332
   R70        2.76887   0.00002   0.00012  -0.00002   0.00010   2.76897
   R71        1.91384   0.00000  -0.00001  -0.00001  -0.00002   1.91382
   R72        2.89787  -0.00002  -0.00011  -0.00002  -0.00013   2.89774
   R73        2.07288   0.00003   0.00008   0.00004   0.00012   2.07300
   R74        2.07019   0.00000  -0.00002   0.00000  -0.00002   2.07017
   R75        2.41979  -0.00004   0.00000  -0.00012  -0.00011   2.41968
   R76        2.54720  -0.00002   0.00011   0.00007   0.00018   2.54738
   R77        3.97831  -0.00003  -0.00010   0.00227   0.00217   3.98048
   R78        1.91763   0.00000   0.00001   0.00000   0.00001   1.91764
   R79        2.78680   0.00007  -0.00002  -0.00009  -0.00011   2.78670
   R80        2.06888  -0.00001   0.00002   0.00002   0.00004   2.06893
   R81        2.06249   0.00000  -0.00003   0.00000  -0.00002   2.06247
   R82        2.07099  -0.00001   0.00000  -0.00003  -0.00003   2.07096
   R83        2.07185   0.00000  -0.00006   0.00000  -0.00005   2.07179
   R84        2.06904   0.00000   0.00007   0.00000   0.00007   2.06911
   R85        2.06934   0.00000  -0.00001  -0.00001  -0.00002   2.06932
    A1        1.92447   0.00001   0.00008   0.00002   0.00010   1.92457
    A2        1.93486   0.00000  -0.00004   0.00001  -0.00003   1.93483
    A3        1.95200   0.00003   0.00008   0.00002   0.00009   1.95210
    A4        1.88892  -0.00001  -0.00002  -0.00001  -0.00003   1.88888
    A5        1.87441  -0.00002  -0.00006  -0.00002  -0.00008   1.87433
    A6        1.88689  -0.00001  -0.00004  -0.00002  -0.00006   1.88684
    A7        1.98764   0.00003  -0.00037   0.00013  -0.00025   1.98739
    A8        1.90854  -0.00001  -0.00012   0.00001  -0.00010   1.90844
    A9        1.90467   0.00001   0.00027   0.00000   0.00028   1.90495
   A10        1.88261  -0.00002   0.00017  -0.00011   0.00006   1.88267
   A11        1.91953  -0.00002   0.00004  -0.00002   0.00002   1.91955
   A12        1.85619   0.00000   0.00003  -0.00002   0.00001   1.85620
   A13        2.31034  -0.00015   0.00036  -0.00024   0.00012   2.31046
   A14        2.14254   0.00013  -0.00035   0.00020  -0.00015   2.14239
   A15        1.83030   0.00002  -0.00001   0.00004   0.00003   1.83034
   A16        1.91989   0.00000   0.00005  -0.00001   0.00004   1.91993
   A17        2.24427  -0.00003  -0.00025  -0.00011  -0.00036   2.24392
   A18        2.11880   0.00002   0.00020   0.00012   0.00032   2.11912
   A19        1.89350  -0.00003  -0.00008  -0.00004  -0.00012   1.89338
   A20        2.19221   0.00000  -0.00002   0.00003   0.00001   2.19222
   A21        2.19737   0.00003   0.00010   0.00001   0.00011   2.19748
   A22        1.92582   0.00000   0.00012   0.00002   0.00014   1.92596
   A23        2.15814   0.00001  -0.00005   0.00001  -0.00004   2.15810
   A24        2.19923  -0.00001  -0.00007  -0.00003  -0.00010   2.19913
   A25        1.85527   0.00001  -0.00009  -0.00001  -0.00009   1.85517
   A26        2.23473   0.00015  -0.00130   0.00001  -0.00129   2.23344
   A27        2.19215  -0.00015   0.00133   0.00003   0.00136   2.19351
   A28        1.93840   0.00005   0.00027   0.00012   0.00039   1.93880
   A29        1.93492   0.00001   0.00004  -0.00001   0.00003   1.93495
   A30        1.93237  -0.00001  -0.00038   0.00002  -0.00036   1.93201
   A31        1.88892  -0.00003  -0.00007  -0.00006  -0.00013   1.88879
   A32        1.88458  -0.00001   0.00004  -0.00005  -0.00001   1.88457
   A33        1.88270   0.00000   0.00009  -0.00003   0.00006   1.88276
   A34        1.96854   0.00006   0.00077   0.00002   0.00079   1.96933
   A35        1.91461  -0.00001  -0.00014   0.00001  -0.00013   1.91448
   A36        1.91192   0.00001   0.00010   0.00012   0.00022   1.91214
   A37        1.89932  -0.00003  -0.00040  -0.00012  -0.00052   1.89880
   A38        1.89310  -0.00004  -0.00032   0.00000  -0.00032   1.89277
   A39        1.87386   0.00001  -0.00004  -0.00004  -0.00008   1.87378
   A40        1.93342  -0.00004  -0.00036  -0.00013  -0.00049   1.93293
   A41        1.93909   0.00000  -0.00011  -0.00007  -0.00018   1.93890
   A42        1.90679  -0.00003  -0.00077  -0.00004  -0.00081   1.90598
   A43        1.90431   0.00002   0.00053   0.00004   0.00057   1.90488
   A44        1.89106   0.00004   0.00019   0.00008   0.00026   1.89133
   A45        1.88800   0.00002   0.00056   0.00014   0.00069   1.88869
   A46        2.12445   0.00002   0.00064   0.00031   0.00097   2.12542
   A47        2.02649  -0.00003  -0.00031  -0.00038  -0.00069   2.02581
   A48        2.13136   0.00000  -0.00031   0.00005  -0.00028   2.13108
   A49        1.78584   0.00004  -0.00104  -0.00074  -0.00178   1.78405
   A50        1.88051   0.00000   0.00102   0.00116   0.00217   1.88268
   A51        1.93831  -0.00001  -0.00006   0.00000  -0.00006   1.93824
   A52        1.92157  -0.00001   0.00000  -0.00003  -0.00003   1.92154
   A53        1.94228   0.00000  -0.00001   0.00000  -0.00001   1.94227
   A54        1.88946   0.00001  -0.00002   0.00001  -0.00001   1.88945
   A55        1.89020   0.00001   0.00014   0.00000   0.00014   1.89034
   A56        1.88017   0.00000  -0.00005   0.00002  -0.00003   1.88014
   A57        1.98044   0.00004  -0.00023   0.00011  -0.00011   1.98033
   A58        1.90016  -0.00002  -0.00006  -0.00002  -0.00008   1.90008
   A59        1.90667  -0.00001   0.00000  -0.00003  -0.00004   1.90664
   A60        1.90147  -0.00001   0.00014  -0.00001   0.00013   1.90160
   A61        1.91421  -0.00001   0.00023  -0.00004   0.00019   1.91439
   A62        1.85676   0.00000  -0.00007  -0.00001  -0.00008   1.85668
   A63        2.32165  -0.00006  -0.00066   0.00011  -0.00054   2.32111
   A64        2.13414   0.00005   0.00068  -0.00009   0.00058   2.13472
   A65        1.82727   0.00000  -0.00003  -0.00002  -0.00004   1.82722
   A66        1.91364  -0.00002   0.00004   0.00001   0.00005   1.91369
   A67        2.25266   0.00000  -0.00004   0.00001  -0.00003   2.25264
   A68        2.11624   0.00001   0.00003  -0.00003   0.00000   2.11623
   A69        1.90434   0.00003  -0.00005   0.00004  -0.00001   1.90434
   A70        2.18818   0.00001   0.00001   0.00003   0.00004   2.18822
   A71        2.18984  -0.00004   0.00005  -0.00006  -0.00001   2.18983
   A72        1.91050  -0.00001   0.00000   0.00000   0.00000   1.91050
   A73        2.19349  -0.00002  -0.00006  -0.00009  -0.00015   2.19334
   A74        2.17784   0.00003   0.00006   0.00010   0.00016   2.17800
   A75        1.86897   0.00000   0.00004  -0.00004   0.00001   1.86897
   A76        2.19762   0.00003   0.00080  -0.00015   0.00067   2.19829
   A77        2.19397  -0.00003  -0.00083   0.00014  -0.00070   2.19327
   A78        1.94232   0.00000  -0.00001   0.00002   0.00001   1.94233
   A79        1.94016   0.00000  -0.00004   0.00003  -0.00001   1.94014
   A80        1.92593  -0.00002  -0.00015  -0.00002  -0.00017   1.92576
   A81        1.88954   0.00000   0.00017  -0.00003   0.00015   1.88969
   A82        1.87649   0.00001  -0.00001   0.00002   0.00001   1.87649
   A83        1.88723   0.00001   0.00005  -0.00002   0.00002   1.88726
   A84        1.96238   0.00003  -0.00007   0.00004  -0.00003   1.96235
   A85        1.90711  -0.00002  -0.00014   0.00002  -0.00013   1.90698
   A86        1.90595   0.00000   0.00001   0.00000   0.00001   1.90597
   A87        1.91040   0.00000   0.00011   0.00000   0.00011   1.91051
   A88        1.91904  -0.00001   0.00014  -0.00007   0.00007   1.91911
   A89        1.85588   0.00000  -0.00005   0.00001  -0.00004   1.85584
   A90        2.30565  -0.00002  -0.00052   0.00006  -0.00046   2.30519
   A91        2.14908   0.00001   0.00056  -0.00010   0.00046   2.14954
   A92        1.82845   0.00000  -0.00004   0.00004   0.00000   1.82845
   A93        1.91449  -0.00002   0.00006  -0.00005   0.00001   1.91451
   A94        2.25011   0.00002  -0.00010   0.00006  -0.00004   2.25007
   A95        2.11853   0.00001   0.00004  -0.00001   0.00003   2.11856
   A96        1.90117   0.00000  -0.00003  -0.00002  -0.00005   1.90112
   A97        2.19106   0.00001   0.00000   0.00006   0.00006   2.19112
   A98        2.19076  -0.00001   0.00000  -0.00004  -0.00004   2.19072
   A99        1.91248  -0.00001   0.00003   0.00000   0.00003   1.91251
   A100       2.19075  -0.00002   0.00005  -0.00004   0.00001   2.19076
   A101       2.17962   0.00003  -0.00012   0.00005  -0.00008   2.17954
   A102       1.86815   0.00002  -0.00002   0.00003   0.00001   1.86815
   A103       2.25244  -0.00003   0.00010  -0.00026  -0.00016   2.25228
   A104       2.15956   0.00001   0.00012   0.00018   0.00029   2.15984
   A105       1.79935   0.00001   0.00118   0.00050   0.00170   1.80105
   A106       2.06410  -0.00018  -0.00251  -0.00158  -0.00408   2.06002
   A107       2.20768   0.00013   0.00262   0.00202   0.00466   2.21234
   A108       1.99433   0.00000  -0.00402  -0.00142  -0.00546   1.98887
   A109       2.12489  -0.00006  -0.00028   0.00000  -0.00028   2.12461
   A110       2.12385   0.00003   0.00010  -0.00007   0.00004   2.12389
   A111       2.03435   0.00003   0.00019   0.00005   0.00025   2.03460
   A112       2.19527   0.00016   0.00232   0.00160   0.00391   2.19918
   A113       2.13750   0.00002  -0.00037   0.00009  -0.00028   2.13722
   A114       2.07441   0.00000   0.00026  -0.00006   0.00020   2.07461
   A115       2.07021  -0.00003   0.00010  -0.00005   0.00006   2.07027
   A116       1.97777   0.00008   0.00034   0.00006   0.00040   1.97817
   A117       1.90513   0.00002   0.00011   0.00007   0.00018   1.90531
   A118       1.90493  -0.00006  -0.00011  -0.00005  -0.00016   1.90477
   A119       1.82668  -0.00008  -0.00051  -0.00029  -0.00080   1.82589
   A120       1.94262   0.00002   0.00001   0.00014   0.00015   1.94277
   A121       1.90413   0.00002   0.00016   0.00006   0.00022   1.90435
   A122       2.11018  -0.00010  -0.00006  -0.00013  -0.00019   2.11000
   A123       2.03994   0.00005  -0.00018  -0.00010  -0.00028   2.03965
   A124       2.13243   0.00004   0.00025   0.00020   0.00045   2.13288
   A125       2.12218   0.00014  -0.00056  -0.00056  -0.00112   2.12106
   A126       2.06107   0.00000  -0.00010   0.00006  -0.00004   2.06103
   A127       2.16233   0.00001   0.00023   0.00001   0.00024   2.16258
   A128       2.04264  -0.00001  -0.00015   0.00001  -0.00013   2.04251
   A129       1.91704  -0.00003   0.00010   0.00007   0.00017   1.91721
   A130       1.89633   0.00001   0.00002  -0.00009  -0.00007   1.89626
   A131       1.90465   0.00000  -0.00004   0.00010   0.00007   1.90472
   A132       1.91389   0.00000  -0.00005  -0.00001  -0.00006   1.91383
   A133       1.92881   0.00000  -0.00012  -0.00010  -0.00022   1.92858
   A134       1.90273   0.00002   0.00009   0.00003   0.00012   1.90285
   A135       1.90393   0.00000  -0.00008   0.00008  -0.00001   1.90393
   A136       1.90550   0.00001   0.00014  -0.00005   0.00009   1.90559
   A137       1.97748   0.00000   0.00001   0.00003   0.00004   1.97752
   A138       1.87518   0.00000  -0.00011  -0.00002  -0.00013   1.87505
   A139       1.89430  -0.00001   0.00006   0.00000   0.00006   1.89436
   A140       1.90474   0.00000  -0.00002  -0.00004  -0.00007   1.90467
   A141       1.70053  -0.00003  -0.00026   0.00026  -0.00001   1.70052
   A142       1.54992   0.00008   0.00042   0.00023   0.00065   1.55057
   A143       1.67191  -0.00007   0.00025  -0.00055  -0.00031   1.67160
   A144       1.60397   0.00006   0.00062   0.00029   0.00092   1.60489
   A145       1.67251  -0.00002  -0.00036   0.00002  -0.00034   1.67217
   A146       1.54751   0.00006  -0.00016   0.00030   0.00015   1.54766
   A147       1.49692   0.00002   0.00093   0.00001   0.00093   1.49785
   A148       1.44824  -0.00004   0.00020   0.00010   0.00030   1.44854
   A149       1.57316   0.00003   0.00017  -0.00022  -0.00006   1.57311
   A150       1.60901   0.00002  -0.00091   0.00018  -0.00072   1.60828
   A151       1.47678  -0.00007   0.00022  -0.00010   0.00012   1.47689
   A152       1.49766  -0.00005  -0.00138  -0.00062  -0.00200   1.49566
   A153       3.17054   0.00001  -0.00187   0.00000  -0.00186   3.16868
   A154       3.19745  -0.00001   0.00066   0.00026   0.00093   3.19837
   A155       3.30449   0.00003   0.00036   0.00055   0.00091   3.30540
   A156       3.22183   0.00001   0.00067  -0.00032   0.00034   3.22217
   A157       3.31688   0.00004  -0.00231  -0.00037  -0.00267   3.31421
   A158       3.00260   0.00004   0.00069   0.00036   0.00105   3.00365
   A159       3.04005  -0.00002   0.00014   0.00018   0.00031   3.04037
   A160       3.23109   0.00003  -0.00046   0.00031  -0.00015   3.23094
    D1        3.11340  -0.00001   0.00002  -0.00004  -0.00002   3.11338
    D2        1.00611   0.00001   0.00014   0.00001   0.00015   1.00626
    D3       -1.01767   0.00000   0.00002   0.00002   0.00004  -1.01763
    D4        1.02190  -0.00001   0.00003  -0.00005  -0.00002   1.02188
    D5       -1.08539   0.00001   0.00014   0.00000   0.00015  -1.08524
    D6       -3.10917   0.00000   0.00002   0.00002   0.00004  -3.10913
    D7       -1.08538  -0.00001   0.00005  -0.00004   0.00001  -1.08537
    D8        3.09052   0.00000   0.00017   0.00001   0.00018   3.09070
    D9        1.06674   0.00000   0.00005   0.00003   0.00007   1.06681
   D10       -2.12501  -0.00001   0.00282  -0.00060   0.00222  -2.12279
   D11        1.01639   0.00000   0.00230  -0.00008   0.00223   1.01862
   D12       -0.00328  -0.00002   0.00255  -0.00058   0.00197  -0.00131
   D13        3.13812  -0.00001   0.00204  -0.00006   0.00198   3.14009
   D14        2.01415  -0.00004   0.00270  -0.00068   0.00202   2.01618
   D15       -1.12763  -0.00002   0.00219  -0.00015   0.00203  -1.12560
   D16       -3.14055   0.00000  -0.00039   0.00013  -0.00027  -3.14082
   D17        0.02392   0.00002  -0.00062   0.00019  -0.00042   0.02350
   D18        0.00122  -0.00001   0.00006  -0.00033  -0.00028   0.00094
   D19       -3.11750   0.00000  -0.00017  -0.00026  -0.00043  -3.11793
   D20        3.14123   0.00002   0.00051   0.00032   0.00084  -3.14112
   D21       -0.01480  -0.00001   0.00076  -0.00026   0.00051  -0.01429
   D22       -0.00051   0.00003   0.00012   0.00072   0.00084   0.00033
   D23        3.12665   0.00000   0.00037   0.00014   0.00051   3.12716
   D24       -0.00148  -0.00001  -0.00021  -0.00019  -0.00040  -0.00188
   D25        3.09295   0.00000  -0.00153   0.00058  -0.00094   3.09201
   D26        3.11917  -0.00002  -0.00002  -0.00026  -0.00027   3.11890
   D27       -0.06959  -0.00001  -0.00133   0.00051  -0.00081  -0.07040
   D28       -0.00040  -0.00004  -0.00026  -0.00089  -0.00115  -0.00155
   D29        3.14138  -0.00001   0.00012  -0.00026  -0.00014   3.14124
   D30       -3.12751  -0.00001  -0.00052  -0.00030  -0.00082  -3.12832
   D31        0.01428   0.00002  -0.00013   0.00032   0.00019   0.01447
   D32        0.00113   0.00003   0.00029   0.00066   0.00095   0.00208
   D33       -3.09478   0.00001   0.00165  -0.00008   0.00156  -3.09321
   D34       -3.14066   0.00000  -0.00011   0.00002  -0.00009  -3.14075
   D35        0.04662  -0.00002   0.00126  -0.00073   0.00053   0.04715
   D36        1.99766   0.00000  -0.00224  -0.00071  -0.00295   1.99471
   D37       -2.61487  -0.00002  -0.00255  -0.00066  -0.00321  -2.61808
   D38        0.43722  -0.00005  -0.00208  -0.00097  -0.00306   0.43417
   D39       -1.04240   0.00002  -0.00237  -0.00088  -0.00326  -1.04566
   D40       -1.19962   0.00002  -0.00384   0.00020  -0.00364  -1.20326
   D41        0.47104   0.00000  -0.00415   0.00025  -0.00390   0.46714
   D42       -2.76005  -0.00003  -0.00369  -0.00006  -0.00375  -2.76381
   D43        2.04351   0.00004  -0.00398   0.00002  -0.00396   2.03955
   D44        1.06770   0.00000   0.00016   0.00002   0.00018   1.06788
   D45       -3.09533  -0.00001   0.00007  -0.00011  -0.00004  -3.09536
   D46       -1.04261   0.00000  -0.00001  -0.00008  -0.00008  -1.04270
   D47       -1.03301  -0.00001   0.00004   0.00002   0.00006  -1.03296
   D48        1.08714  -0.00001  -0.00005  -0.00011  -0.00016   1.08698
   D49        3.13986   0.00000  -0.00013  -0.00008  -0.00021   3.13965
   D50       -3.12192   0.00000   0.00014   0.00005   0.00019  -3.12173
   D51       -1.00177   0.00000   0.00005  -0.00008  -0.00003  -1.00179
   D52        1.05095   0.00001  -0.00003  -0.00004  -0.00007   1.05087
   D53       -1.05834   0.00000   0.00007  -0.00047  -0.00040  -1.05874
   D54        1.06131  -0.00001   0.00042  -0.00056  -0.00014   1.06117
   D55       -3.14025  -0.00001   0.00055  -0.00046   0.00008  -3.14017
   D56        3.09605   0.00000   0.00001  -0.00041  -0.00040   3.09565
   D57       -1.06749  -0.00001   0.00036  -0.00050  -0.00013  -1.06763
   D58        1.01413  -0.00001   0.00050  -0.00040   0.00009   1.01422
   D59        1.06268   0.00002   0.00046  -0.00030   0.00016   1.06283
   D60       -3.10086   0.00001   0.00081  -0.00039   0.00042  -3.10044
   D61       -1.01924   0.00001   0.00094  -0.00030   0.00064  -1.01860
   D62       -0.92813  -0.00001  -0.00400  -0.00205  -0.00606  -0.93419
   D63        2.16930  -0.00001  -0.00338  -0.00245  -0.00583   2.16347
   D64       -3.06812   0.00001  -0.00398  -0.00190  -0.00589  -3.07401
   D65        0.02930   0.00001  -0.00336  -0.00230  -0.00566   0.02364
   D66        1.16324  -0.00004  -0.00505  -0.00213  -0.00718   1.15605
   D67       -2.02252  -0.00005  -0.00443  -0.00253  -0.00696  -2.02948
   D68        2.97303  -0.00001  -0.00324  -0.00133  -0.00457   2.96846
   D69       -0.12174  -0.00001  -0.00389  -0.00090  -0.00480  -0.12654
   D70       -2.98682   0.00001   0.00129   0.00107   0.00237  -2.98445
   D71        0.11041   0.00001   0.00194   0.00067   0.00263   0.11305
   D72        0.07194   0.00002   0.00539   0.00111   0.00649   0.07843
   D73       -0.05089   0.00001   0.00152   0.00021   0.00176  -0.04913
   D74        2.35367  -0.00016   0.00239   0.00064   0.00306   2.35673
   D75       -1.03413   0.00000  -0.00021  -0.00014  -0.00035  -1.03448
   D76        1.08644   0.00000  -0.00023  -0.00009  -0.00032   1.08612
   D77        3.10736  -0.00001  -0.00034  -0.00014  -0.00048   3.10688
   D78       -3.12663   0.00000  -0.00015  -0.00013  -0.00028  -3.12691
   D79       -1.00606   0.00000  -0.00016  -0.00008  -0.00025  -1.00631
   D80        1.01486  -0.00001  -0.00028  -0.00013  -0.00041   1.01445
   D81        1.07311   0.00000  -0.00008  -0.00014  -0.00022   1.07290
   D82       -3.08950   0.00001  -0.00009  -0.00009  -0.00019  -3.08969
   D83       -1.06858  -0.00001  -0.00021  -0.00014  -0.00035  -1.06892
   D84       -0.23987  -0.00001  -0.00064  -0.00033  -0.00097  -0.24083
   D85        2.88165  -0.00001  -0.00112  -0.00006  -0.00118   2.88046
   D86       -2.35971   0.00000  -0.00051  -0.00036  -0.00088  -2.36059
   D87        0.76181  -0.00001  -0.00100  -0.00010  -0.00110   0.76071
   D88        1.89766   0.00000  -0.00064  -0.00032  -0.00096   1.89670
   D89       -1.26401  -0.00001  -0.00112  -0.00006  -0.00118  -1.26519
   D90        3.11771  -0.00001  -0.00005  -0.00011  -0.00016   3.11755
   D91        0.01487   0.00000  -0.00078   0.00005  -0.00073   0.01414
   D92       -0.00633   0.00000   0.00036  -0.00034   0.00002  -0.00631
   D93       -3.10917   0.00000  -0.00036  -0.00018  -0.00055  -3.10972
   D94       -3.11669   0.00000   0.00007  -0.00006   0.00000  -3.11669
   D95       -0.01675   0.00002   0.00046   0.00019   0.00064  -0.01611
   D96        0.00972   0.00000  -0.00031   0.00014  -0.00017   0.00955
   D97        3.10966   0.00001   0.00008   0.00039   0.00047   3.11014
   D98        0.00065   0.00000  -0.00029   0.00043   0.00014   0.00079
   D99       -2.92352   0.00003  -0.00022   0.00059   0.00037  -2.92315
   D100       3.10705   0.00000   0.00037   0.00029   0.00065   3.10770
   D101       0.18288   0.00003   0.00044   0.00044   0.00088   0.18376
   D102      -0.00979   0.00000   0.00014   0.00013   0.00026  -0.00952
   D103       3.07797   0.00002   0.00003   0.00030   0.00033   3.07831
   D104      -3.10968  -0.00001  -0.00025  -0.00013  -0.00038  -3.11006
   D105      -0.02192   0.00001  -0.00036   0.00005  -0.00031  -0.02223
   D106       0.00559   0.00000   0.00009  -0.00034  -0.00025   0.00535
   D107       2.93035  -0.00002   0.00028  -0.00054  -0.00026   2.93009
   D108      -3.08276  -0.00002   0.00020  -0.00050  -0.00030  -3.08306
   D109      -0.15800  -0.00004   0.00039  -0.00070  -0.00031  -0.15832
   D110      -0.50908   0.00003  -0.00054   0.00006  -0.00048  -0.50956
   D111      -2.07203  -0.00005  -0.00090  -0.00019  -0.00109  -2.07312
   D112       1.16066  -0.00003  -0.00031  -0.00045  -0.00077   1.15989
   D113       2.77151  -0.00002  -0.00123  -0.00029  -0.00153   2.76998
   D114       2.88924   0.00005  -0.00062   0.00028  -0.00034   2.88890
   D115       1.32629  -0.00002  -0.00097   0.00002  -0.00095   1.32534
   D116      -1.72420  -0.00001  -0.00039  -0.00023  -0.00063  -1.72483
   D117      -0.11336   0.00001  -0.00131  -0.00008  -0.00139  -0.11474
   D118      -1.05185   0.00000  -0.00076   0.00010  -0.00066  -1.05251
   D119       3.10650   0.00000  -0.00075   0.00005  -0.00070   3.10581
   D120       1.08317   0.00000  -0.00062   0.00004  -0.00058   1.08259
   D121       1.05584   0.00000  -0.00058   0.00010  -0.00048   1.05537
   D122      -1.06898   0.00000  -0.00057   0.00005  -0.00052  -1.06950
   D123      -3.09232   0.00000  -0.00044   0.00004  -0.00040  -3.09272
   D124      -3.13357   0.00000  -0.00064   0.00008  -0.00057  -3.13413
   D125       1.02479   0.00000  -0.00063   0.00003  -0.00060   1.02419
   D126      -0.99854   0.00000  -0.00050   0.00001  -0.00049  -0.99903
   D127       0.48452   0.00001  -0.00301  -0.00220  -0.00521   0.47931
   D128      -2.65561   0.00001  -0.00229  -0.00244  -0.00473  -2.66034
   D129       2.60748   0.00000  -0.00316  -0.00215  -0.00531   2.60216
   D130      -0.53266   0.00000  -0.00244  -0.00239  -0.00483  -0.53748
   D131      -1.64309   0.00000  -0.00308  -0.00218  -0.00526  -1.64835
   D132       1.49997   0.00000  -0.00236  -0.00242  -0.00477   1.49519
   D133      -3.13261   0.00000   0.00044  -0.00023   0.00022  -3.13239
   D134      -0.00176   0.00002   0.00062   0.00017   0.00079  -0.00097
   D135       0.00772   0.00000  -0.00018  -0.00002  -0.00020   0.00751
   D136       3.13857   0.00002   0.00000   0.00037   0.00037   3.13894
   D137       3.13275   0.00000  -0.00042   0.00026  -0.00017   3.13258
   D138       0.01158   0.00001   0.00088   0.00014   0.00102   0.01261
   D139      -0.00773   0.00000   0.00013   0.00008   0.00021  -0.00752
   D140      -3.12889   0.00001   0.00144  -0.00004   0.00140  -3.12749
   D141      -0.00493   0.00000   0.00017  -0.00005   0.00013  -0.00480
   D142       3.05420  -0.00002   0.00274  -0.00077   0.00197   3.05618
   D143      -3.13673  -0.00001   0.00001  -0.00040  -0.00040  -3.13713
   D144      -0.07760  -0.00003   0.00258  -0.00113   0.00145  -0.07615
   D145       0.00500   0.00000  -0.00003  -0.00011  -0.00014   0.00487
   D146      -3.10967   0.00002   0.00149  -0.00021   0.00128  -3.10839
   D147       3.12617  -0.00001  -0.00133   0.00001  -0.00133   3.12484
   D148       0.01150   0.00000   0.00019  -0.00009   0.00009   0.01159
   D149      -0.00009   0.00000  -0.00009   0.00010   0.00001  -0.00009
   D150      -3.06470   0.00002  -0.00249   0.00080  -0.00169  -3.06639
   D151       3.11479  -0.00002  -0.00159   0.00019  -0.00140   3.11339
   D152       0.05018   0.00001  -0.00399   0.00090  -0.00310   0.04709
   D153      -1.52533   0.00003   0.00330   0.00099   0.00429  -1.52104
   D154       0.17376   0.00002   0.00308   0.00127   0.00435   0.17811
   D155       1.65712   0.00003   0.00409   0.00128   0.00538   1.66249
   D156      -3.12925  -0.00002   0.00268   0.00069   0.00337  -3.12588
   D157       1.52143   0.00001   0.00625   0.00014   0.00640   1.52782
   D158      -3.06268  -0.00001   0.00603   0.00042   0.00646  -3.05622
   D159      -1.57932   0.00001   0.00704   0.00044   0.00748  -1.57183
   D160      -0.08250  -0.00005   0.00563  -0.00015   0.00548  -0.07702
   D161       0.00666  -0.00002  -0.00239  -0.00052  -0.00287   0.00378
   D162      -2.52256  -0.00003  -0.00528  -0.00260  -0.00784  -2.53040
   D163       1.72840  -0.00004   0.00314   0.00282   0.00595   1.73435
   D164       0.02955  -0.00002   0.00342   0.00253   0.00594   0.03549
   D165      -1.46640  -0.00004   0.00247   0.00252   0.00498  -1.46143
   D166      -2.96007   0.00001   0.00376   0.00316   0.00691  -2.95316
   D167      -0.64284   0.00003   0.00076   0.00128   0.00204  -0.64080
   D168      -2.34169   0.00005   0.00104   0.00099   0.00203  -2.33966
   D169       2.44554   0.00003   0.00010   0.00097   0.00107   2.44661
   D170       0.95187   0.00008   0.00138   0.00162   0.00301   0.95488
   D171       0.83743  -0.00004  -0.00164  -0.00057  -0.00222   0.83521
   D172      -2.31940  -0.00001  -0.00046  -0.00164  -0.00210  -2.32150
   D173       0.08600   0.00003   0.00061  -0.00041   0.00019   0.08619
   D174      -3.10583   0.00003   0.00048  -0.00076  -0.00029  -3.10612
   D175      -3.04110   0.00000  -0.00052   0.00060   0.00008  -3.04102
   D176       0.05025   0.00000  -0.00065   0.00025  -0.00040   0.04985
   D177      -1.14175  -0.00002   0.00367   0.00248   0.00616  -1.13559
   D178       0.90268  -0.00002   0.00357   0.00248   0.00605   0.90873
   D179       3.02929  -0.00001   0.00365   0.00241   0.00606   3.03535
   D180       1.98536   0.00001   0.00479   0.00147   0.00626   1.99163
   D181      -2.25340   0.00001   0.00469   0.00147   0.00616  -2.24724
   D182      -0.12679   0.00001   0.00477   0.00140   0.00617  -0.12062
   D183       3.08700  -0.00002   0.00194   0.00138   0.00332   3.09032
   D184       1.40426   0.00000   0.00244   0.00137   0.00381   1.40808
   D185      -1.65159   0.00003   0.00188   0.00168   0.00356  -1.64803
   D186      -0.17795  -0.00004   0.00211   0.00153   0.00365  -0.17430
   D187      -1.54095   0.00005   0.00149   0.00145   0.00294  -1.53801
   D188       0.48712   0.00002   0.00113   0.00117   0.00230   0.48942
   D189       2.56685   0.00002   0.00132   0.00126   0.00257   2.56942
   D190       1.65077   0.00005   0.00161   0.00181   0.00341   1.65418
   D191      -2.60434   0.00002   0.00125   0.00152   0.00277  -2.60157
   D192      -0.52462   0.00002   0.00144   0.00161   0.00305  -0.52157
   D193       0.87264   0.00003  -0.00089  -0.00055  -0.00144   0.87120
   D194      -2.30654   0.00001  -0.00055  -0.00131  -0.00187  -2.30841
   D195      -1.20124   0.00001  -0.00088  -0.00048  -0.00136  -1.20259
   D196       1.90277  -0.00001  -0.00054  -0.00125  -0.00179   1.90098
   D197       3.02747   0.00003  -0.00077  -0.00045  -0.00123   3.02625
   D198      -0.15170   0.00001  -0.00044  -0.00122  -0.00166  -0.15336
   D199       0.88031  -0.00002   0.00234   0.00056   0.00289   0.88320
   D200      -2.22167   0.00000   0.00199   0.00137   0.00336  -2.21831
   D201      -0.00339   0.00003  -0.00010   0.00066   0.00056  -0.00284
   D202      -2.94085   0.00001  -0.00001   0.00013   0.00012  -2.94073
   D203       3.10010   0.00001   0.00023  -0.00012   0.00011   3.10020
   D204       0.16265  -0.00001   0.00032  -0.00066  -0.00033   0.16231
   D205       2.17127  -0.00006  -0.00290  -0.00167  -0.00457   2.16669
   D206      -2.56193   0.00002  -0.00247  -0.00145  -0.00393  -2.56586
   D207       0.50200   0.00002  -0.00310  -0.00109  -0.00418   0.49781
   D208      -1.11420  -0.00002  -0.00231  -0.00134  -0.00364  -1.11784
   D209      -2.43135  -0.00002   0.00235   0.00269   0.00504  -2.42631
   D210      -0.33785  -0.00003   0.00237   0.00266   0.00503  -0.33282
   D211       1.73486   0.00000   0.00246   0.00271   0.00517   1.74003
   D212       0.91240  -0.00004   0.00244   0.00216   0.00460   0.91700
   D213       3.00590  -0.00005   0.00246   0.00213   0.00459   3.01049
   D214      -1.20457  -0.00002   0.00255   0.00217   0.00473  -1.19984
         Item               Value     Threshold  Converged?
 Maximum Force            0.000273     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.031247     0.001800     NO 
 RMS     Displacement     0.005101     0.001200     NO 
 Predicted change in Energy=-4.207752D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.137728   -2.719865   -3.365093
      2          6           0       -3.389953   -1.373058   -3.548829
      3          6           0       -2.133680   -1.257531   -2.729259
      4          6           0       -1.727837   -0.348332   -1.761949
      5          7           0       -1.067546   -2.163189   -2.842188
      6          6           0       -0.077981   -1.784054   -1.963660
      7          7           0       -0.446382   -0.684792   -1.293465
      8          6           0       -5.235590   -0.759199   -0.104142
      9          6           0       -5.847663    0.294172    0.844697
     10          6           0       -5.149642    1.673825    0.741980
     11          6           0       -3.676440    1.561853    1.110788
     12          8           0       -3.300012    1.045950    2.204577
     13          8           0       -2.799228    1.994948    0.183801
     14          6           0       -2.247757   -3.814735    3.281263
     15          6           0       -0.821874   -3.582796    3.827774
     16          6           0       -0.046540   -2.543345    3.059751
     17          6           0       -0.246926   -1.929746    1.832682
     18          7           0        1.131646   -1.962680    3.560560
     19          6           0        1.593057   -1.033898    2.660249
     20          7           0        0.776009   -0.996707    1.598760
     21          6           0        4.640265   -4.050284   -1.290101
     22          6           0        5.121525   -2.655165   -1.744812
     23          6           0        4.095800   -1.582939   -1.491599
     24          6           0        3.083195   -1.468910   -0.550548
     25          7           0        4.004074   -0.412371   -2.258958
     26          6           0        2.964636    0.351744   -1.784124
     27          7           0        2.389623   -0.268249   -0.746765
     28          1           0       -5.055584   -2.729545   -3.964585
     29          1           0       -4.412281   -2.873615   -2.315592
     30          1           0       -3.526298   -3.574227   -3.686826
     31          1           0       -4.052962   -0.548345   -3.265766
     32          1           0       -3.157570   -1.231760   -4.615374
     33          1           0       -2.267720    0.497219   -1.364907
     34          1           0       -1.039672   -2.966321   -3.456420
     35          1           0        0.853787   -2.312534   -1.849854
     36          1           0       -4.179334   -0.937299    0.132663
     37          1           0       -5.302311   -0.429328   -1.150510
     38          1           0       -5.768299   -1.715627   -0.017623
     39          1           0       -6.915707    0.420066    0.618607
     40          1           0       -5.771684   -0.057017    1.881267
     41          1           0       -5.236433    2.085217   -0.269704
     42          1           0       -5.628916    2.374182    1.439780
     43          1           0       -2.834876   -2.889486    3.307563
     44          1           0       -2.765297   -4.567009    3.886845
     45          1           0       -2.223371   -4.178232    2.246104
     46          1           0       -0.890736   -3.271503    4.880903
     47          1           0       -0.271328   -4.536001    3.821188
     48          1           0       -1.051314   -2.064123    1.130500
     49          1           0        1.550687   -2.168839    4.458500
     50          1           0        2.447300   -0.392638    2.801252
     51          1           0        4.425194   -4.066351   -0.214665
     52          1           0        3.732262   -4.350169   -1.826798
     53          1           0        5.414224   -4.801680   -1.482904
     54          1           0        5.362082   -2.686189   -2.817486
     55          1           0        6.058776   -2.408459   -1.224648
     56          1           0        2.805987   -2.154915    0.230563
     57          1           0        4.594100   -0.177820   -3.047073
     58          1           0        2.639998    1.291627   -2.196520
     59          8           0       -0.677708    1.255118    1.058366
     60          1           0       -0.999160    0.864897    1.897938
     61          1           0       -1.684491    1.675818    0.547452
     62          6           0        3.090826    2.682660    1.328496
     63          8           0        2.497426    1.605077    1.620227
     64          7           0        2.410286    3.775721    0.854150
     65          6           0        0.948889    3.809013    0.752913
     66          6           0        0.419487    3.262121   -0.578256
     67          8           0        0.815015    2.130358   -1.027915
     68          7           0       -0.505811    4.005458   -1.217327
     69          1           0        0.519922    3.146326    1.514626
     70          1           0        0.599878    4.832203    0.930002
     71          1           0        2.932855    4.606596    0.604675
     72          1           0       -0.800418    4.875669   -0.786398
     73          6           0       -1.294940    3.526325   -2.367249
     74          1           0       -1.381944    4.320957   -3.115339
     75          1           0       -0.787137    2.664737   -2.804261
     76          1           0       -2.286838    3.217334   -2.018431
     77          6           0        4.591329    2.839859    1.503515
     78          1           0        4.836176    2.778752    2.570422
     79          1           0        5.100866    2.010564    1.002013
     80          1           0        4.976286    3.787150    1.111657
     81         27           0        0.786197    0.398130    0.170164
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009751      0.0743086      0.0675117
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.8559041148 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34250 LenP2D=  125284.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000416    0.000262   -0.000786 Ang=   0.11 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7607 S= 0.5053
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1899.44094076     A.U. after   19 cycles
            NFock= 19  Conv=0.28D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7608 S= 0.5054
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7608,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34250 LenP2D=  125284.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000050877   -0.000010723   -0.000021186
      3        6           0.000091584    0.000168288    0.000088371
      4        6           0.000050503   -0.000021862    0.000032868
      5        7          -0.000090900   -0.000026276   -0.000041085
      6        6           0.000167281    0.000009060   -0.000063800
      7        7          -0.000284605   -0.000154720   -0.000007584
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000012186    0.000077993    0.000043399
     10        6           0.000064973   -0.000051000   -0.000000433
     11        6          -0.000055655    0.000010123   -0.000005782
     12        8          -0.000063792    0.000022354   -0.000038337
     13        8           0.000027945    0.000010042   -0.000040593
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000014397   -0.000022115    0.000017540
     16        6           0.000121264   -0.000019417   -0.000057358
     17        6          -0.000074645   -0.000005413    0.000027043
     18        7          -0.000146388    0.000067630   -0.000001466
     19        6          -0.000033775   -0.000111109   -0.000030541
     20        7           0.000154412    0.000061755    0.000079497
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000031332    0.000007160    0.000006674
     23        6          -0.000030319   -0.000020496    0.000048890
     24        6          -0.000064615    0.000069945   -0.000005860
     25        7           0.000069910    0.000087881   -0.000027378
     26        6          -0.000137766   -0.000006532    0.000010149
     27        7           0.000119117   -0.000110294   -0.000092202
     28        1           0.000008513    0.000007569   -0.000004743
     29        1          -0.000005029    0.000006640   -0.000014946
     30        1          -0.000007292    0.000012242    0.000003728
     31        1           0.000004532    0.000003268   -0.000023512
     32        1          -0.000001873   -0.000024264    0.000002079
     33        1          -0.000012846    0.000008022   -0.000001440
     34        1          -0.000012201    0.000015220   -0.000018153
     35        1           0.000018788   -0.000019116    0.000008349
     36        1           0.000003808    0.000010054    0.000020847
     37        1           0.000000578    0.000004058    0.000011127
     38        1          -0.000001684    0.000019017    0.000010103
     39        1           0.000002641   -0.000009300   -0.000001852
     40        1          -0.000001271   -0.000017191   -0.000005695
     41        1           0.000006874    0.000005987   -0.000001429
     42        1          -0.000012136    0.000010208   -0.000003289
     43        1           0.000004188   -0.000000018    0.000002943
     44        1           0.000010208    0.000001021   -0.000004059
     45        1          -0.000001493   -0.000002931   -0.000001196
     46        1           0.000003675   -0.000002027   -0.000004511
     47        1           0.000004297    0.000005190    0.000004996
     48        1           0.000002789   -0.000002175   -0.000000434
     49        1           0.000023892   -0.000005242    0.000006953
     50        1           0.000014760    0.000050005    0.000007662
     51        1          -0.000010731    0.000001342    0.000000696
     52        1          -0.000008520    0.000005135   -0.000003404
     53        1          -0.000001093   -0.000001617    0.000002370
     54        1           0.000003371   -0.000002026    0.000005066
     55        1           0.000002447   -0.000009531   -0.000006436
     56        1           0.000029380   -0.000030420   -0.000027677
     57        1          -0.000006940   -0.000012633   -0.000000924
     58        1           0.000044746   -0.000015224   -0.000006480
     59        8           0.000232939   -0.000246186    0.000099751
     60        1           0.000034581    0.000094948    0.000034336
     61        1          -0.000239612    0.000049740    0.000075546
     62        6           0.000004790   -0.000024550   -0.000166491
     63        8          -0.000061527    0.000071886    0.000245985
     64        7          -0.000007607    0.000029813    0.000037680
     65        6           0.000040316   -0.000012738    0.000015353
     66        6           0.000002081   -0.000047767    0.000086809
     67        8          -0.000088412   -0.000053971   -0.000178332
     68        7           0.000016249    0.000048755   -0.000083622
     69        1          -0.000020498    0.000012684    0.000000255
     70        1           0.000019939   -0.000007981   -0.000001784
     71        1          -0.000008396   -0.000011227   -0.000022558
     72        1           0.000056506   -0.000039140    0.000048201
     73        6          -0.000042069    0.000051714    0.000044068
     74        1          -0.000018244   -0.000008859   -0.000024666
     75        1           0.000024629   -0.000021608    0.000019658
     76        1           0.000011417    0.000003971    0.000012237
     77        6          -0.000020753    0.000021356    0.000037101
     78        1          -0.000005163   -0.000013175   -0.000006918
     79        1           0.000006879   -0.000002343   -0.000006365
     80        1           0.000004900    0.000001078    0.000004757
     81       27           0.000138693    0.000186274   -0.000111974
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000284605 RMS     0.000060020

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000205389 RMS     0.000033409
 Search for a local minimum.
 Step number  27 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
 DE= -8.34D-06 DEPred=-4.21D-06 R= 1.98D+00
 TightC=F SS=  1.41D+00  RLast= 5.18D-02 DXNew= 1.0693D+00 1.5542D-01
 Trust test= 1.98D+00 RLast= 5.18D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  0  1  1  0
     Eigenvalues ---    0.00080   0.00185   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00249   0.00340   0.00359   0.00418
     Eigenvalues ---    0.00509   0.00526   0.00543   0.00727   0.00734
     Eigenvalues ---    0.00834   0.00922   0.01100   0.01273   0.01277
     Eigenvalues ---    0.01339   0.01378   0.01463   0.01543   0.01565
     Eigenvalues ---    0.01675   0.01740   0.01779   0.01832   0.01844
     Eigenvalues ---    0.01874   0.01927   0.02016   0.02034   0.02131
     Eigenvalues ---    0.02175   0.02226   0.02242   0.02278   0.02296
     Eigenvalues ---    0.02361   0.02454   0.02564   0.02719   0.02995
     Eigenvalues ---    0.03019   0.03289   0.03588   0.03726   0.03938
     Eigenvalues ---    0.04027   0.04133   0.04206   0.04331   0.04721
     Eigenvalues ---    0.04875   0.05163   0.05303   0.05354   0.05380
     Eigenvalues ---    0.05383   0.05397   0.05409   0.05434   0.05482
     Eigenvalues ---    0.05508   0.05510   0.05535   0.05576   0.05805
     Eigenvalues ---    0.06194   0.06708   0.06864   0.06897   0.07020
     Eigenvalues ---    0.07286   0.07470   0.07559   0.07698   0.07859
     Eigenvalues ---    0.08142   0.08280   0.08598   0.09173   0.09251
     Eigenvalues ---    0.09373   0.09511   0.09597   0.10051   0.10239
     Eigenvalues ---    0.10757   0.10847   0.11806   0.12255   0.12676
     Eigenvalues ---    0.12771   0.12958   0.12990   0.13056   0.14186
     Eigenvalues ---    0.15238   0.15805   0.15883   0.15960   0.15977
     Eigenvalues ---    0.15984   0.15986   0.15989   0.15992   0.15995
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16003   0.16006   0.16007   0.16009   0.16022
     Eigenvalues ---    0.16036   0.16048   0.16067   0.16081   0.16249
     Eigenvalues ---    0.16417   0.17146   0.17423   0.20350   0.20889
     Eigenvalues ---    0.21462   0.21650   0.21845   0.22191   0.22455
     Eigenvalues ---    0.22609   0.22781   0.22912   0.23156   0.23540
     Eigenvalues ---    0.23560   0.24084   0.24221   0.24451   0.24646
     Eigenvalues ---    0.24954   0.25018   0.25179   0.27149   0.27388
     Eigenvalues ---    0.27748   0.28021   0.28114   0.28190   0.28403
     Eigenvalues ---    0.29498   0.30562   0.31445   0.31581   0.31673
     Eigenvalues ---    0.32657   0.33596   0.33630   0.33643   0.33685
     Eigenvalues ---    0.33694   0.33756   0.33762   0.33774   0.33803
     Eigenvalues ---    0.33873   0.33980   0.33982   0.34002   0.34024
     Eigenvalues ---    0.34043   0.34061   0.34078   0.34094   0.34104
     Eigenvalues ---    0.34130   0.34165   0.34173   0.34175   0.34220
     Eigenvalues ---    0.34232   0.34258   0.34261   0.34286   0.34370
     Eigenvalues ---    0.34605   0.35093   0.35943   0.36136   0.36300
     Eigenvalues ---    0.36320   0.36331   0.36366   0.36582   0.39206
     Eigenvalues ---    0.39537   0.40180   0.42505   0.42594   0.42925
     Eigenvalues ---    0.45115   0.45168   0.45278   0.45492   0.45594
     Eigenvalues ---    0.45607   0.45701   0.45930   0.48766   0.48805
     Eigenvalues ---    0.49041   0.49217   0.49323   0.54849   0.54991
     Eigenvalues ---    0.55497   0.55614   0.55938   0.71437   0.71615
     Eigenvalues ---    0.749891000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-1.39754731D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56257   -0.12996   -0.78010    0.04971    0.29778
 Iteration  1 RMS(Cart)=  0.00374621 RMS(Int)=  0.00000767
 Iteration  2 RMS(Cart)=  0.00002465 RMS(Int)=  0.00000353
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000353
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00001   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00006   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00003   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00006   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00007   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00001   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00001   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00004   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00001   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228  -0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93170  -0.00004  -0.00020   0.00002  -0.00019   2.93152
    R2        2.07177  -0.00001   0.00002  -0.00002   0.00001   2.07177
    R3        2.07050   0.00002   0.00003   0.00002   0.00004   2.07054
    R4        2.07637   0.00001   0.00003  -0.00001   0.00002   2.07640
    R5        2.84293   0.00002  -0.00002   0.00001  -0.00001   2.84292
    R6        2.06997   0.00000   0.00000   0.00000   0.00001   2.06997
    R7        2.07997   0.00001  -0.00002   0.00002  -0.00001   2.07997
    R8        2.62328   0.00002  -0.00006   0.00006  -0.00001   2.62327
    R9        2.65209  -0.00005   0.00002  -0.00007  -0.00005   2.65204
   R10        2.65559  -0.00007  -0.00009  -0.00005  -0.00014   2.65546
   R11        2.03887   0.00000  -0.00007  -0.00002  -0.00009   2.03878
   R12        2.60124   0.00007   0.00001   0.00006   0.00007   2.60131
   R13        1.91141   0.00000   0.00000   0.00000   0.00000   1.91141
   R14        2.53058   0.00001  -0.00002   0.00001  -0.00001   2.53057
   R15        2.03568   0.00001  -0.00002   0.00001  -0.00001   2.03566
   R16        4.15490   0.00000  -0.00088   0.00034  -0.00055   4.15435
   R17        2.91809  -0.00003  -0.00016  -0.00004  -0.00019   2.91790
   R18        2.07308   0.00000  -0.00002   0.00000  -0.00001   2.07307
   R19        2.07711   0.00001  -0.00003   0.00001  -0.00003   2.07708
   R20        2.07528   0.00002   0.00000   0.00001   0.00001   2.07528
   R21        2.92830   0.00003   0.00059  -0.00003   0.00056   2.92886
   R22        2.07671   0.00000   0.00001  -0.00002   0.00000   2.07670
   R23        2.07318   0.00000   0.00003   0.00000   0.00003   2.07321
   R24        2.87765  -0.00004  -0.00036  -0.00008  -0.00045   2.87720
   R25        2.07033   0.00000  -0.00012   0.00001  -0.00011   2.07023
   R26        2.07623   0.00000  -0.00011   0.00000  -0.00011   2.07612
   R27        2.39349   0.00002  -0.00040  -0.00032  -0.00071   2.39278
   R28        2.54684   0.00002   0.00068   0.00037   0.00105   2.54789
   R29        4.39975   0.00007   0.01002   0.00725   0.01727   4.41701
   R30        2.29640  -0.00005  -0.00584  -0.00424  -0.01008   2.28632
   R31        2.91876  -0.00001   0.00005  -0.00002   0.00004   2.91880
   R32        2.07137   0.00000  -0.00002   0.00000  -0.00002   2.07135
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07378   0.00000  -0.00001   0.00000  -0.00001   2.07377
   R35        2.84808  -0.00001  -0.00004   0.00001  -0.00002   2.84805
   R36        2.07932   0.00000   0.00001   0.00000   0.00001   2.07933
   R37        2.08020   0.00001   0.00000   0.00001   0.00001   2.08020
   R38        2.62009   0.00003   0.00022  -0.00002   0.00019   2.62028
   R39        2.65646  -0.00010  -0.00032  -0.00003  -0.00035   2.65612
   R40        2.65349   0.00004  -0.00017   0.00009  -0.00008   2.65341
   R41        2.03368   0.00000   0.00001   0.00000   0.00001   2.03369
   R42        2.59526   0.00003   0.00018   0.00002   0.00020   2.59546
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.53231   0.00000  -0.00006   0.00000  -0.00006   2.53225
   R45        2.03602  -0.00002  -0.00004  -0.00001  -0.00005   2.03597
   R46        3.77310  -0.00001   0.00158   0.00015   0.00172   3.77482
   R47        2.91822  -0.00002   0.00003  -0.00007  -0.00004   2.91818
   R48        2.07274   0.00000  -0.00001   0.00001   0.00000   2.07274
   R49        2.07220   0.00001  -0.00002   0.00002  -0.00001   2.07219
   R50        2.07077   0.00000   0.00000   0.00000   0.00000   2.07076
   R51        2.84459  -0.00001  -0.00004  -0.00001  -0.00005   2.84454
   R52        2.07823   0.00001   0.00003   0.00001   0.00004   2.07827
   R53        2.07859   0.00001   0.00002   0.00001   0.00004   2.07863
   R54        2.62117   0.00002   0.00023  -0.00007   0.00016   2.62134
   R55        2.65066  -0.00005  -0.00028   0.00004  -0.00024   2.65042
   R56        2.64638   0.00002  -0.00017   0.00008  -0.00008   2.64630
   R57        2.03317  -0.00001   0.00003  -0.00001   0.00002   2.03319
   R58        2.59779   0.00004   0.00020   0.00000   0.00020   2.59799
   R59        1.91252   0.00000   0.00001  -0.00001   0.00000   1.91252
   R60        2.52909  -0.00003  -0.00012  -0.00002  -0.00014   2.52895
   R61        2.03428   0.00000  -0.00002   0.00000  -0.00001   2.03426
   R62        3.71070  -0.00004  -0.00029   0.00006  -0.00022   3.71047
   R63        1.85201   0.00005  -0.00004  -0.00008  -0.00013   1.85189
   R64        2.27682   0.00016   0.00598   0.00396   0.00994   2.28675
   R65        3.61839  -0.00003   0.00018  -0.00027  -0.00010   3.61830
   R66        2.38915  -0.00001   0.00003   0.00001   0.00004   2.38919
   R67        2.59307   0.00000  -0.00005  -0.00003  -0.00008   2.59300
   R68        2.87018  -0.00002  -0.00009   0.00000  -0.00009   2.87009
   R69        4.81332  -0.00015  -0.00577  -0.00394  -0.00970   4.80361
   R70        2.76897  -0.00001   0.00010  -0.00001   0.00009   2.76907
   R71        1.91382   0.00000  -0.00001   0.00000  -0.00001   1.91381
   R72        2.89774   0.00000  -0.00012  -0.00002  -0.00014   2.89760
   R73        2.07300   0.00002   0.00010   0.00005   0.00015   2.07315
   R74        2.07017   0.00000  -0.00001  -0.00002  -0.00003   2.07014
   R75        2.41968  -0.00006  -0.00004  -0.00015  -0.00019   2.41949
   R76        2.54738  -0.00005   0.00006   0.00006   0.00012   2.54750
   R77        3.98048   0.00002   0.00038   0.00083   0.00121   3.98170
   R78        1.91764  -0.00001   0.00001  -0.00002  -0.00002   1.91762
   R79        2.78670   0.00006   0.00003  -0.00003   0.00000   2.78670
   R80        2.06893  -0.00001   0.00000   0.00002   0.00002   2.06894
   R81        2.06247   0.00000  -0.00001   0.00000  -0.00001   2.06245
   R82        2.07096  -0.00001   0.00000  -0.00001  -0.00001   2.07095
   R83        2.07179   0.00000  -0.00001  -0.00003  -0.00004   2.07175
   R84        2.06911   0.00000   0.00002   0.00003   0.00005   2.06916
   R85        2.06932   0.00000  -0.00001   0.00000  -0.00001   2.06931
    A1        1.92457   0.00001   0.00008  -0.00001   0.00007   1.92464
    A2        1.93483   0.00000  -0.00001   0.00001   0.00000   1.93483
    A3        1.95210   0.00002   0.00020  -0.00004   0.00016   1.95226
    A4        1.88888   0.00000  -0.00007   0.00002  -0.00005   1.88883
    A5        1.87433  -0.00001  -0.00019   0.00005  -0.00014   1.87419
    A6        1.88684  -0.00001  -0.00003  -0.00002  -0.00005   1.88678
    A7        1.98739   0.00005  -0.00008   0.00011   0.00002   1.98741
    A8        1.90844  -0.00001  -0.00015   0.00005  -0.00010   1.90834
    A9        1.90495  -0.00001   0.00031  -0.00007   0.00024   1.90519
   A10        1.88267  -0.00003  -0.00010  -0.00008  -0.00018   1.88249
   A11        1.91955  -0.00001   0.00002   0.00000   0.00002   1.91957
   A12        1.85620   0.00001   0.00000  -0.00001  -0.00002   1.85618
   A13        2.31046  -0.00016  -0.00020  -0.00019  -0.00039   2.31007
   A14        2.14239   0.00016   0.00017   0.00018   0.00035   2.14274
   A15        1.83034   0.00001   0.00003   0.00001   0.00003   1.83037
   A16        1.91993   0.00000   0.00005  -0.00002   0.00003   1.91996
   A17        2.24392  -0.00001  -0.00030  -0.00003  -0.00033   2.24358
   A18        2.11912   0.00001   0.00025   0.00005   0.00030   2.11942
   A19        1.89338   0.00000  -0.00010   0.00003  -0.00007   1.89331
   A20        2.19222   0.00000  -0.00002   0.00003   0.00001   2.19223
   A21        2.19748   0.00000   0.00012  -0.00005   0.00007   2.19755
   A22        1.92596  -0.00004   0.00008  -0.00005   0.00002   1.92598
   A23        2.15810   0.00003   0.00001   0.00004   0.00005   2.15815
   A24        2.19913   0.00001  -0.00009   0.00002  -0.00007   2.19906
   A25        1.85517   0.00003  -0.00006   0.00005  -0.00001   1.85516
   A26        2.23344   0.00018  -0.00029   0.00007  -0.00023   2.23321
   A27        2.19351  -0.00021   0.00033  -0.00012   0.00022   2.19373
   A28        1.93880   0.00003   0.00039   0.00004   0.00043   1.93922
   A29        1.93495   0.00000   0.00003  -0.00003   0.00000   1.93496
   A30        1.93201   0.00001  -0.00031   0.00009  -0.00023   1.93179
   A31        1.88879  -0.00002  -0.00012  -0.00004  -0.00016   1.88863
   A32        1.88457  -0.00002   0.00000  -0.00004  -0.00004   1.88454
   A33        1.88276  -0.00001   0.00001  -0.00003  -0.00002   1.88274
   A34        1.96933  -0.00001   0.00075  -0.00017   0.00058   1.96990
   A35        1.91448   0.00001  -0.00010   0.00005  -0.00005   1.91443
   A36        1.91214   0.00002   0.00022   0.00004   0.00026   1.91239
   A37        1.89880   0.00000  -0.00045   0.00001  -0.00044   1.89837
   A38        1.89277  -0.00001  -0.00041   0.00009  -0.00032   1.89245
   A39        1.87378   0.00000  -0.00005  -0.00001  -0.00006   1.87372
   A40        1.93293   0.00000  -0.00028  -0.00012  -0.00040   1.93252
   A41        1.93890   0.00000  -0.00014  -0.00001  -0.00015   1.93875
   A42        1.90598  -0.00001  -0.00088   0.00017  -0.00071   1.90527
   A43        1.90488   0.00000   0.00048  -0.00007   0.00041   1.90528
   A44        1.89133   0.00001   0.00024   0.00005   0.00028   1.89161
   A45        1.88869   0.00000   0.00063  -0.00002   0.00060   1.88929
   A46        2.12542   0.00003   0.00046   0.00038   0.00084   2.12627
   A47        2.02581  -0.00005  -0.00022  -0.00042  -0.00065   2.02516
   A48        2.13108   0.00002  -0.00023   0.00003  -0.00019   2.13089
   A49        1.78405  -0.00002  -0.00082  -0.00089  -0.00171   1.78234
   A50        1.88268   0.00003   0.00084   0.00087   0.00171   1.88439
   A51        1.93824   0.00000  -0.00006   0.00003  -0.00004   1.93821
   A52        1.92154  -0.00002  -0.00007   0.00000  -0.00007   1.92147
   A53        1.94227   0.00000   0.00000   0.00001   0.00001   1.94229
   A54        1.88945   0.00001   0.00002   0.00001   0.00003   1.88948
   A55        1.89034   0.00000   0.00014  -0.00005   0.00009   1.89043
   A56        1.88014   0.00001  -0.00002   0.00001  -0.00002   1.88012
   A57        1.98033   0.00004  -0.00008   0.00012   0.00004   1.98037
   A58        1.90008  -0.00001  -0.00009   0.00003  -0.00006   1.90002
   A59        1.90664  -0.00001  -0.00003  -0.00003  -0.00006   1.90658
   A60        1.90160  -0.00001   0.00010  -0.00006   0.00005   1.90165
   A61        1.91439  -0.00001   0.00017  -0.00007   0.00010   1.91449
   A62        1.85668   0.00001  -0.00008   0.00000  -0.00008   1.85660
   A63        2.32111   0.00001  -0.00060   0.00021  -0.00039   2.32072
   A64        2.13472  -0.00003   0.00060  -0.00022   0.00038   2.13510
   A65        1.82722   0.00002  -0.00001   0.00001   0.00000   1.82723
   A66        1.91369  -0.00002   0.00002   0.00001   0.00003   1.91373
   A67        2.25264   0.00001  -0.00006   0.00006   0.00000   2.25263
   A68        2.11623   0.00001   0.00006  -0.00006   0.00000   2.11623
   A69        1.90434   0.00002   0.00001   0.00000   0.00000   1.90434
   A70        2.18822   0.00001   0.00010   0.00002   0.00012   2.18834
   A71        2.18983  -0.00003  -0.00008  -0.00001  -0.00009   2.18975
   A72        1.91050  -0.00001   0.00000   0.00003   0.00003   1.91053
   A73        2.19334  -0.00002  -0.00019  -0.00004  -0.00023   2.19311
   A74        2.17800   0.00003   0.00020   0.00004   0.00024   2.17823
   A75        1.86897  -0.00001  -0.00002  -0.00005  -0.00007   1.86890
   A76        2.19829  -0.00003   0.00043  -0.00017   0.00026   2.19854
   A77        2.19327   0.00003  -0.00062   0.00011  -0.00052   2.19275
   A78        1.94233   0.00000   0.00003   0.00000   0.00003   1.94236
   A79        1.94014   0.00001  -0.00003   0.00003   0.00000   1.94015
   A80        1.92576   0.00000  -0.00016   0.00004  -0.00012   1.92564
   A81        1.88969  -0.00001   0.00011  -0.00006   0.00005   1.88973
   A82        1.87649   0.00000   0.00001   0.00002   0.00003   1.87652
   A83        1.88726   0.00000   0.00004  -0.00003   0.00001   1.88727
   A84        1.96235   0.00004   0.00007   0.00006   0.00012   1.96247
   A85        1.90698  -0.00001  -0.00013   0.00002  -0.00010   1.90687
   A86        1.90597  -0.00001  -0.00001   0.00000   0.00000   1.90597
   A87        1.91051  -0.00001   0.00011  -0.00003   0.00007   1.91058
   A88        1.91911  -0.00002   0.00003  -0.00007  -0.00004   1.91907
   A89        1.85584   0.00000  -0.00007   0.00002  -0.00006   1.85578
   A90        2.30519   0.00004  -0.00042   0.00019  -0.00023   2.30496
   A91        2.14954  -0.00005   0.00041  -0.00020   0.00021   2.14975
   A92        1.82845   0.00001   0.00001   0.00001   0.00002   1.82847
   A93        1.91451  -0.00003  -0.00001  -0.00003  -0.00004   1.91446
   A94        2.25007   0.00002  -0.00002   0.00005   0.00003   2.25010
   A95        2.11856   0.00001   0.00004  -0.00002   0.00003   2.11859
   A96        1.90112   0.00002  -0.00003   0.00002   0.00000   1.90112
   A97        2.19112   0.00001   0.00007   0.00002   0.00009   2.19121
   A98        2.19072  -0.00002  -0.00006  -0.00004  -0.00011   2.19061
   A99        1.91251  -0.00003   0.00001  -0.00004  -0.00003   1.91248
   A100       2.19076  -0.00001  -0.00007  -0.00003  -0.00010   2.19067
   A101       2.17954   0.00004   0.00003   0.00009   0.00011   2.17965
   A102       1.86815   0.00003   0.00002   0.00004   0.00006   1.86822
   A103       2.25228  -0.00005  -0.00004  -0.00020  -0.00024   2.25204
   A104       2.15984   0.00002   0.00011   0.00009   0.00020   2.16004
   A105       1.80105  -0.00003   0.00045   0.00004   0.00050   1.80155
   A106       2.06002  -0.00013  -0.00309  -0.00095  -0.00403   2.05599
   A107       2.21234   0.00012   0.00271   0.00133   0.00406   2.21640
   A108       1.98887   0.00004  -0.00242  -0.00131  -0.00376   1.98511
   A109       2.12461   0.00002  -0.00027   0.00026  -0.00001   2.12460
   A110       2.12389   0.00000   0.00007  -0.00015  -0.00008   2.12381
   A111       2.03460  -0.00001   0.00019  -0.00008   0.00011   2.03471
   A112       2.19918   0.00007   0.00306   0.00191   0.00496   2.20415
   A113       2.13722   0.00005  -0.00024   0.00020  -0.00004   2.13718
   A114       2.07461  -0.00001   0.00019  -0.00011   0.00008   2.07469
   A115       2.07027  -0.00003   0.00001  -0.00012  -0.00010   2.07017
   A116       1.97817   0.00003   0.00048   0.00008   0.00055   1.97872
   A117       1.90531   0.00002   0.00012   0.00018   0.00029   1.90560
   A118       1.90477  -0.00004  -0.00014  -0.00019  -0.00033   1.90444
   A119       1.82589  -0.00005  -0.00077  -0.00009  -0.00086   1.82502
   A120       1.94277   0.00003   0.00016   0.00000   0.00016   1.94293
   A121       1.90435   0.00001   0.00013   0.00005   0.00018   1.90453
   A122       2.11000  -0.00008  -0.00013   0.00000  -0.00013   2.10986
   A123       2.03965   0.00009  -0.00016   0.00007  -0.00009   2.03956
   A124       2.13288  -0.00001   0.00029  -0.00008   0.00021   2.13309
   A125       2.12106   0.00018   0.00012   0.00004   0.00017   2.12123
   A126       2.06103   0.00001   0.00000   0.00007   0.00006   2.06110
   A127       2.16258  -0.00001   0.00017  -0.00006   0.00011   2.16269
   A128       2.04251   0.00001  -0.00011   0.00011  -0.00001   2.04250
   A129       1.91721  -0.00002  -0.00004   0.00010   0.00007   1.91728
   A130       1.89626   0.00000   0.00006  -0.00010  -0.00003   1.89623
   A131       1.90472   0.00002  -0.00002   0.00019   0.00017   1.90489
   A132       1.91383   0.00000  -0.00002  -0.00003  -0.00005   1.91378
   A133       1.92858  -0.00001  -0.00019  -0.00012  -0.00031   1.92827
   A134       1.90285   0.00001   0.00021  -0.00004   0.00016   1.90301
   A135       1.90393  -0.00001   0.00008  -0.00021  -0.00013   1.90380
   A136       1.90559   0.00002   0.00004   0.00021   0.00024   1.90583
   A137       1.97752   0.00000   0.00000   0.00003   0.00003   1.97755
   A138       1.87505   0.00000  -0.00008   0.00002  -0.00006   1.87499
   A139       1.89436   0.00000  -0.00003   0.00002   0.00000   1.89435
   A140       1.90467  -0.00001  -0.00002  -0.00007  -0.00009   1.90459
   A141       1.70052  -0.00001  -0.00010  -0.00012  -0.00022   1.70030
   A142       1.55057   0.00006   0.00085  -0.00016   0.00069   1.55126
   A143       1.67160  -0.00009  -0.00057  -0.00043  -0.00100   1.67060
   A144       1.60489   0.00004   0.00056   0.00001   0.00057   1.60546
   A145       1.67217  -0.00003  -0.00027  -0.00009  -0.00036   1.67181
   A146       1.54766   0.00002   0.00020   0.00017   0.00036   1.54803
   A147       1.49785   0.00001   0.00069   0.00031   0.00101   1.49886
   A148       1.44854  -0.00003   0.00009   0.00004   0.00014   1.44868
   A149       1.57311   0.00001   0.00026  -0.00005   0.00022   1.57332
   A150       1.60828   0.00007  -0.00043   0.00052   0.00010   1.60839
   A151       1.47689   0.00000  -0.00028   0.00007  -0.00021   1.47669
   A152       1.49566  -0.00004  -0.00125  -0.00021  -0.00147   1.49419
   A153       3.16868   0.00004  -0.00114  -0.00001  -0.00114   3.16755
   A154       3.19837   0.00000   0.00059   0.00019   0.00079   3.19916
   A155       3.30540   0.00003   0.00046  -0.00011   0.00035   3.30576
   A156       3.22217  -0.00003   0.00028  -0.00058  -0.00031   3.22186
   A157       3.31421   0.00003  -0.00160  -0.00127  -0.00286   3.31135
   A158       3.00365   0.00002   0.00101  -0.00010   0.00091   3.00456
   A159       3.04037   0.00001  -0.00012   0.00016   0.00004   3.04041
   A160       3.23094  -0.00001  -0.00004  -0.00001  -0.00005   3.23089
    D1        3.11338  -0.00001  -0.00031   0.00005  -0.00026   3.11312
    D2        1.00626   0.00000  -0.00001   0.00004   0.00003   1.00629
    D3       -1.01763   0.00000  -0.00010   0.00007  -0.00003  -1.01765
    D4        1.02188  -0.00001  -0.00027   0.00003  -0.00024   1.02164
    D5       -1.08524   0.00000   0.00002   0.00003   0.00005  -1.08519
    D6       -3.10913   0.00001  -0.00006   0.00005  -0.00001  -3.10914
    D7       -1.08537  -0.00001  -0.00036   0.00008  -0.00028  -1.08566
    D8        3.09070   0.00000  -0.00007   0.00007   0.00001   3.09070
    D9        1.06681   0.00000  -0.00015   0.00010  -0.00006   1.06675
   D10       -2.12279  -0.00001  -0.00082   0.00005  -0.00076  -2.12355
   D11        1.01862  -0.00001  -0.00048  -0.00014  -0.00062   1.01800
   D12       -0.00131  -0.00001  -0.00114   0.00013  -0.00101  -0.00232
   D13        3.14009  -0.00001  -0.00080  -0.00006  -0.00086   3.13923
   D14        2.01618  -0.00002  -0.00119   0.00007  -0.00111   2.01506
   D15       -1.12560  -0.00002  -0.00085  -0.00012  -0.00097  -1.12657
   D16       -3.14082   0.00000   0.00016   0.00004   0.00020  -3.14062
   D17        0.02350   0.00001   0.00049   0.00001   0.00050   0.02399
   D18        0.00094   0.00000  -0.00013   0.00021   0.00008   0.00102
   D19       -3.11793   0.00001   0.00019   0.00018   0.00038  -3.11756
   D20       -3.14112  -0.00002   0.00001  -0.00056  -0.00055   3.14152
   D21       -0.01429  -0.00001  -0.00006  -0.00015  -0.00021  -0.01451
   D22        0.00033  -0.00002   0.00026  -0.00071  -0.00044  -0.00011
   D23        3.12716  -0.00001   0.00020  -0.00030  -0.00011   3.12705
   D24       -0.00188   0.00002  -0.00005   0.00037   0.00032  -0.00156
   D25        3.09201   0.00002  -0.00034   0.00026  -0.00008   3.09192
   D26        3.11890   0.00000  -0.00036   0.00040   0.00004   3.11894
   D27       -0.07040   0.00000  -0.00065   0.00029  -0.00036  -0.07076
   D28       -0.00155   0.00003  -0.00031   0.00099   0.00067  -0.00088
   D29        3.14124   0.00001   0.00020   0.00043   0.00063  -3.14131
   D30       -3.12832   0.00002  -0.00024   0.00058   0.00034  -3.12799
   D31        0.01447   0.00000   0.00027   0.00002   0.00029   0.01476
   D32        0.00208  -0.00003   0.00022  -0.00083  -0.00061   0.00147
   D33       -3.09321  -0.00004   0.00054  -0.00073  -0.00020  -3.09341
   D34       -3.14075  -0.00001  -0.00031  -0.00025  -0.00056  -3.14131
   D35        0.04715  -0.00002   0.00000  -0.00016  -0.00016   0.04699
   D36        1.99471   0.00001  -0.00135  -0.00016  -0.00151   1.99320
   D37       -2.61808  -0.00001  -0.00150  -0.00028  -0.00178  -2.61986
   D38        0.43417   0.00000  -0.00146  -0.00026  -0.00173   0.43244
   D39       -1.04566   0.00000  -0.00122  -0.00033  -0.00155  -1.04721
   D40       -1.20326   0.00002  -0.00171  -0.00028  -0.00200  -1.20526
   D41        0.46714   0.00000  -0.00187  -0.00040  -0.00227   0.46487
   D42       -2.76381   0.00001  -0.00183  -0.00039  -0.00222  -2.76602
   D43        2.03955   0.00001  -0.00159  -0.00045  -0.00204   2.03752
   D44        1.06788   0.00000  -0.00014  -0.00008  -0.00022   1.06766
   D45       -3.09536  -0.00001  -0.00028  -0.00015  -0.00042  -3.09579
   D46       -1.04270   0.00000  -0.00027  -0.00011  -0.00038  -1.04307
   D47       -1.03296   0.00000  -0.00027  -0.00004  -0.00031  -1.03326
   D48        1.08698  -0.00001  -0.00040  -0.00011  -0.00051   1.08647
   D49        3.13965   0.00000  -0.00039  -0.00007  -0.00046   3.13918
   D50       -3.12173   0.00000  -0.00009  -0.00004  -0.00014  -3.12187
   D51       -1.00179   0.00000  -0.00023  -0.00011  -0.00034  -1.00214
   D52        1.05087   0.00001  -0.00022  -0.00008  -0.00029   1.05058
   D53       -1.05874   0.00000  -0.00006  -0.00003  -0.00009  -1.05883
   D54        1.06117  -0.00001   0.00026  -0.00020   0.00005   1.06122
   D55       -3.14017   0.00000   0.00038  -0.00013   0.00025  -3.13992
   D56        3.09565   0.00000  -0.00011   0.00002  -0.00010   3.09556
   D57       -1.06763  -0.00001   0.00020  -0.00016   0.00004  -1.06758
   D58        1.01422  -0.00001   0.00033  -0.00008   0.00025   1.01447
   D59        1.06283   0.00001   0.00041  -0.00003   0.00038   1.06322
   D60       -3.10044   0.00000   0.00073  -0.00020   0.00053  -3.09992
   D61       -1.01860   0.00000   0.00085  -0.00013   0.00073  -1.01787
   D62       -0.93419   0.00000  -0.00447  -0.00040  -0.00488  -0.93907
   D63        2.16347  -0.00001  -0.00407  -0.00074  -0.00482   2.15865
   D64       -3.07401   0.00001  -0.00443  -0.00027  -0.00471  -3.07872
   D65        0.02364  -0.00001  -0.00403  -0.00061  -0.00464   0.01900
   D66        1.15605   0.00000  -0.00558  -0.00023  -0.00581   1.15024
   D67       -2.02948  -0.00002  -0.00518  -0.00057  -0.00575  -2.03523
   D68        2.96846   0.00001  -0.00246  -0.00089  -0.00336   2.96510
   D69       -0.12654   0.00002  -0.00288  -0.00052  -0.00342  -0.12996
   D70       -2.98445   0.00001   0.00065   0.00087   0.00153  -2.98293
   D71        0.11305   0.00000   0.00108   0.00054   0.00162   0.11467
   D72        0.07843  -0.00001   0.00526   0.00081   0.00607   0.08449
   D73       -0.04913   0.00001   0.00250   0.00026   0.00279  -0.04634
   D74        2.35673  -0.00012   0.00129   0.00073   0.00202   2.35875
   D75       -1.03448   0.00000  -0.00018  -0.00003  -0.00021  -1.03469
   D76        1.08612   0.00000  -0.00016   0.00000  -0.00016   1.08596
   D77        3.10688   0.00000  -0.00032   0.00000  -0.00033   3.10656
   D78       -3.12691   0.00000  -0.00012  -0.00006  -0.00018  -3.12709
   D79       -1.00631   0.00000  -0.00010  -0.00003  -0.00013  -1.00644
   D80        1.01445   0.00000  -0.00026  -0.00003  -0.00029   1.01416
   D81        1.07290   0.00000  -0.00005  -0.00007  -0.00012   1.07278
   D82       -3.08969   0.00000  -0.00003  -0.00004  -0.00007  -3.08975
   D83       -1.06892   0.00000  -0.00019  -0.00004  -0.00023  -1.06916
   D84       -0.24083   0.00000  -0.00030  -0.00071  -0.00101  -0.24185
   D85        2.88046  -0.00001  -0.00080  -0.00066  -0.00146   2.87900
   D86       -2.36059  -0.00001  -0.00021  -0.00079  -0.00100  -2.36158
   D87        0.76071  -0.00001  -0.00071  -0.00074  -0.00145   0.75926
   D88        1.89670   0.00000  -0.00026  -0.00072  -0.00098   1.89572
   D89       -1.26519   0.00000  -0.00077  -0.00067  -0.00143  -1.26662
   D90        3.11755   0.00001  -0.00008   0.00051   0.00043   3.11797
   D91        0.01414   0.00000  -0.00067   0.00018  -0.00049   0.01365
   D92       -0.00631   0.00001   0.00036   0.00046   0.00082  -0.00550
   D93       -3.10972   0.00000  -0.00024   0.00013  -0.00010  -3.10982
   D94       -3.11669   0.00000   0.00004  -0.00026  -0.00021  -3.11690
   D95       -0.01611   0.00001   0.00082  -0.00004   0.00078  -0.01533
   D96        0.00955   0.00000  -0.00034  -0.00021  -0.00056   0.00900
   D97        3.11014   0.00001   0.00043   0.00000   0.00043   3.11057
   D98        0.00079  -0.00001  -0.00024  -0.00055  -0.00079   0.00000
   D99       -2.92315   0.00001   0.00086  -0.00002   0.00084  -2.92232
   D100       3.10770  -0.00001   0.00030  -0.00025   0.00005   3.10775
   D101       0.18376   0.00001   0.00139   0.00028   0.00167   0.18543
   D102      -0.00952   0.00000   0.00021  -0.00012   0.00009  -0.00944
   D103       3.07831   0.00002   0.00050   0.00040   0.00090   3.07921
   D104      -3.11006  -0.00001  -0.00057  -0.00034  -0.00091  -3.11097
   D105      -0.02223   0.00001  -0.00028   0.00018  -0.00010  -0.02233
   D106       0.00535   0.00001   0.00002   0.00040   0.00042   0.00577
   D107       2.93009  -0.00002  -0.00091  -0.00016  -0.00107   2.92902
   D108      -3.08306  -0.00001  -0.00026  -0.00011  -0.00037  -3.08343
   D109      -0.15832  -0.00004  -0.00119  -0.00067  -0.00186  -0.16018
   D110      -0.50956   0.00003   0.00016  -0.00068  -0.00051  -0.51007
   D111      -2.07312  -0.00002  -0.00065  -0.00050  -0.00114  -2.07426
   D112       1.15989  -0.00006  -0.00038  -0.00109  -0.00147   1.15842
   D113       2.76998   0.00001  -0.00084  -0.00058  -0.00143   2.76855
   D114       2.88890   0.00005   0.00135  -0.00003   0.00133   2.89023
   D115       1.32534   0.00000   0.00054   0.00015   0.00070   1.32604
   D116      -1.72483  -0.00003   0.00081  -0.00044   0.00037  -1.72446
   D117      -0.11474   0.00003   0.00035   0.00007   0.00041  -0.11433
   D118      -1.05251   0.00001  -0.00057   0.00027  -0.00030  -1.05281
   D119       3.10581   0.00000  -0.00065   0.00025  -0.00040   3.10541
   D120       1.08259   0.00000  -0.00049   0.00022  -0.00027   1.08231
   D121       1.05537   0.00000  -0.00042   0.00021  -0.00022   1.05515
   D122      -1.06950   0.00000  -0.00051   0.00019  -0.00032  -1.06982
   D123      -3.09272   0.00000  -0.00035   0.00016  -0.00019  -3.09291
   D124      -3.13413   0.00000  -0.00049   0.00022  -0.00028  -3.13441
   D125       1.02419   0.00000  -0.00058   0.00020  -0.00038   1.02381
   D126      -0.99903   0.00000  -0.00042   0.00017  -0.00025  -0.99928
   D127       0.47931   0.00001  -0.00264  -0.00093  -0.00357   0.47574
   D128      -2.66034  -0.00001  -0.00253  -0.00118  -0.00371  -2.66405
   D129       2.60216   0.00001  -0.00268  -0.00088  -0.00356   2.59860
   D130      -0.53748   0.00000  -0.00257  -0.00113  -0.00371  -0.54119
   D131      -1.64835   0.00000  -0.00269  -0.00092  -0.00361  -1.65196
   D132       1.49519  -0.00001  -0.00258  -0.00117  -0.00376   1.49144
   D133      -3.13239   0.00000  -0.00002  -0.00035  -0.00037  -3.13276
   D134      -0.00097   0.00001   0.00076  -0.00002   0.00073  -0.00024
   D135       0.00751   0.00001  -0.00012  -0.00013  -0.00025   0.00727
   D136       3.13894   0.00002   0.00066   0.00020   0.00086   3.13980
   D137       3.13258   0.00000  -0.00002   0.00021   0.00018   3.13276
   D138       0.01261   0.00000   0.00119  -0.00010   0.00109   0.01370
   D139      -0.00752  -0.00001   0.00006   0.00001   0.00007  -0.00745
   D140      -3.12749  -0.00001   0.00127  -0.00030   0.00098  -3.12651
   D141      -0.00480  -0.00001   0.00013   0.00020   0.00034  -0.00447
   D142       3.05618  -0.00003   0.00140  -0.00078   0.00062   3.05679
   D143      -3.13713  -0.00002  -0.00058  -0.00010  -0.00067  -3.13780
   D144      -0.07615  -0.00004   0.00069  -0.00108  -0.00039  -0.07654
   D145       0.00487   0.00001   0.00002   0.00011   0.00014   0.00500
   D146      -3.10839  -0.00001   0.00120  -0.00047   0.00073  -3.10766
   D147       3.12484   0.00001  -0.00119   0.00042  -0.00077   3.12408
   D148       0.01159  -0.00001  -0.00001  -0.00016  -0.00018   0.01141
   D149      -0.00009   0.00000  -0.00009  -0.00019  -0.00029  -0.00037
   D150      -3.06639   0.00002  -0.00127   0.00074  -0.00052  -3.06691
   D151       3.11339   0.00001  -0.00126   0.00039  -0.00088   3.11251
   D152       0.04709   0.00004  -0.00243   0.00132  -0.00111   0.04597
   D153      -1.52104   0.00002   0.00283   0.00023   0.00306  -1.51798
   D154       0.17811   0.00002   0.00281   0.00009   0.00291   0.18101
   D155       1.66249   0.00002   0.00356   0.00043   0.00399   1.66648
   D156      -3.12588  -0.00002   0.00227   0.00022   0.00249  -3.12340
   D157       1.52782   0.00000   0.00427  -0.00091   0.00337   1.53119
   D158      -3.05622  -0.00001   0.00426  -0.00104   0.00322  -3.05300
   D159      -1.57183   0.00000   0.00501  -0.00071   0.00430  -1.56753
   D160      -0.07702  -0.00004   0.00371  -0.00091   0.00280  -0.07422
   D161       0.00378  -0.00002  -0.00315  -0.00062  -0.00374   0.00004
   D162      -2.53040  -0.00003  -0.00458  -0.00172  -0.00628  -2.53668
   D163       1.73435  -0.00003   0.00168   0.00159   0.00326   1.73761
   D164       0.03549  -0.00003   0.00176   0.00169   0.00344   0.03892
   D165      -1.46143  -0.00003   0.00104   0.00138   0.00241  -1.45901
   D166      -2.95316   0.00001   0.00228   0.00164   0.00391  -2.94925
   D167      -0.64080   0.00005   0.00155   0.00101   0.00256  -0.63824
   D168      -2.33966   0.00006   0.00163   0.00110   0.00274  -2.33692
   D169       2.44661   0.00005   0.00091   0.00080   0.00172   2.44833
   D170       0.95488   0.00010   0.00215   0.00106   0.00321   0.95809
   D171       0.83521  -0.00006  -0.00116  -0.00291  -0.00407   0.83114
   D172      -2.32150  -0.00002  -0.00150  -0.00076  -0.00227  -2.32377
   D173       0.08619   0.00004   0.00064   0.00147   0.00211   0.08830
   D174      -3.10612   0.00005  -0.00037   0.00089   0.00051  -3.10561
   D175      -3.04102   0.00000   0.00097  -0.00057   0.00039  -3.04063
   D176       0.04985   0.00000  -0.00005  -0.00115  -0.00120   0.04865
   D177      -1.13559  -0.00003   0.00287  -0.00037   0.00250  -1.13309
   D178       0.90873  -0.00003   0.00285  -0.00035   0.00250   0.91123
   D179       3.03535  -0.00003   0.00285  -0.00027   0.00258   3.03793
   D180       1.99163   0.00001   0.00255   0.00167   0.00422   1.99585
   D181      -2.24724   0.00001   0.00252   0.00169   0.00422  -2.24302
   D182      -0.12062   0.00002   0.00252   0.00177   0.00430  -0.11632
   D183       3.09032  -0.00003   0.00137   0.00240   0.00377   3.09409
   D184       1.40808   0.00000   0.00174   0.00254   0.00428   1.41236
   D185      -1.64803  -0.00001   0.00163   0.00254   0.00417  -1.64385
   D186      -0.17430  -0.00002   0.00133   0.00256   0.00389  -0.17041
   D187      -1.53801   0.00006   0.00234   0.00073   0.00306  -1.53495
   D188       0.48942   0.00002   0.00174   0.00077   0.00251   0.49193
   D189       2.56942   0.00002   0.00189   0.00082   0.00271   2.57213
   D190       1.65418   0.00005   0.00335   0.00130   0.00465   1.65883
   D191      -2.60157   0.00002   0.00275   0.00135   0.00410  -2.59747
   D192      -0.52157   0.00002   0.00290   0.00139   0.00429  -0.51728
   D193       0.87120   0.00002  -0.00129   0.00019  -0.00110   0.87010
   D194      -2.30841   0.00001  -0.00143  -0.00026  -0.00169  -2.31010
   D195      -1.20259   0.00001  -0.00120   0.00000  -0.00120  -1.20380
   D196       1.90098   0.00000  -0.00134  -0.00046  -0.00180   1.89919
   D197       3.02625   0.00002  -0.00099   0.00000  -0.00099   3.02525
   D198      -0.15336   0.00001  -0.00113  -0.00046  -0.00159  -0.15495
   D199       0.88320  -0.00005   0.00167  -0.00056   0.00110   0.88431
   D200      -2.21831  -0.00004   0.00183  -0.00009   0.00174  -2.21657
   D201      -0.00284   0.00002   0.00097   0.00056   0.00153  -0.00130
   D202      -2.94073   0.00000   0.00065  -0.00014   0.00051  -2.94021
   D203       3.10020   0.00001   0.00082   0.00010   0.00092   3.10112
   D204       0.16231  -0.00001   0.00050  -0.00059  -0.00010   0.16221
   D205       2.16669  -0.00003  -0.00254  -0.00067  -0.00321   2.16349
   D206      -2.56586   0.00003  -0.00168  -0.00083  -0.00251  -2.56837
   D207       0.49781   0.00006  -0.00191  -0.00024  -0.00214   0.49567
   D208      -1.11784  -0.00001  -0.00162  -0.00078  -0.00241  -1.12024
   D209      -2.42631  -0.00001   0.00050   0.00135   0.00185  -2.42446
   D210      -0.33282  -0.00002   0.00050   0.00131   0.00181  -0.33101
   D211       1.74003   0.00000   0.00077   0.00131   0.00208   1.74212
   D212       0.91700  -0.00004   0.00017   0.00066   0.00083   0.91783
   D213       3.01049  -0.00005   0.00017   0.00062   0.00079   3.01128
   D214      -1.19984  -0.00003   0.00044   0.00062   0.00106  -1.19878
         Item               Value     Threshold  Converged?
 Maximum Force            0.000206     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.030153     0.001800     NO 
 RMS     Displacement     0.003743     0.001200     NO 
 Predicted change in Energy=-3.455596D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.134207   -2.725954   -3.363944
      2          6           0       -3.388650   -1.377943   -3.547032
      3          6           0       -2.131785   -1.261330   -2.728534
      4          6           0       -1.726545   -0.351756   -1.761329
      5          7           0       -1.064469   -2.165426   -2.842479
      6          6           0       -0.074574   -1.784665   -1.964970
      7          7           0       -0.444282   -0.686357   -1.293940
      8          6           0       -5.234179   -0.762755   -0.105228
      9          6           0       -5.848904    0.289863    0.842566
     10          6           0       -5.153158    1.671083    0.741034
     11          6           0       -3.680597    1.561215    1.112054
     12          8           0       -3.304432    1.050684    2.208015
     13          8           0       -2.802695    1.990832    0.183296
     14          6           0       -2.245369   -3.813087    3.284005
     15          6           0       -0.819496   -3.580564    3.830348
     16          6           0       -0.044359   -2.541384    3.061785
     17          6           0       -0.244793   -1.929445    1.833780
     18          7           0        1.132678   -1.958773    3.562521
     19          6           0        1.593920   -1.030945    2.660983
     20          7           0        0.777686   -0.996230    1.598825
     21          6           0        4.644046   -4.048857   -1.285248
     22          6           0        5.124949   -2.654123   -1.741439
     23          6           0        4.099130   -1.581760   -1.489342
     24          6           0        3.084262   -1.468777   -0.550477
     25          7           0        4.009762   -0.410061   -2.255017
     26          6           0        2.969493    0.353867   -1.781388
     27          7           0        2.391931   -0.267388   -0.746299
     28          1           0       -5.052759   -2.736375   -3.962362
     29          1           0       -4.407346   -2.881268   -2.314282
     30          1           0       -3.522042   -3.579185   -3.687320
     31          1           0       -4.052600   -0.554582   -3.262229
     32          1           0       -3.157564   -1.234902   -4.613622
     33          1           0       -2.267734    0.492629   -1.363710
     34          1           0       -1.035944   -2.968428   -3.456852
     35          1           0        0.858347   -2.311357   -1.852392
     36          1           0       -4.177888   -0.939438    0.132438
     37          1           0       -5.300347   -0.433343   -1.151761
     38          1           0       -5.765689   -1.719871   -0.018901
     39          1           0       -6.916790    0.414291    0.614940
     40          1           0       -5.773982   -0.060846    1.879391
     41          1           0       -5.239414    2.082351   -0.270684
     42          1           0       -5.634999    2.369766    1.438651
     43          1           0       -2.832706   -2.887980    3.310045
     44          1           0       -2.762608   -4.565281    3.889946
     45          1           0       -2.220962   -4.177019    2.249005
     46          1           0       -0.888444   -3.268771    4.883328
     47          1           0       -0.268844   -4.533716    3.824339
     48          1           0       -1.048573   -2.065701    1.131251
     49          1           0        1.551731   -2.163535    4.460776
     50          1           0        2.447880   -0.389252    2.801512
     51          1           0        4.429340   -4.063963   -0.209727
     52          1           0        3.735949   -4.349415   -1.821405
     53          1           0        5.418128   -4.800231   -1.477632
     54          1           0        5.365508   -2.686347   -2.814099
     55          1           0        6.062213   -2.406674   -1.221610
     56          1           0        2.805329   -2.155555    0.229352
     57          1           0        4.601216   -0.174822   -3.041855
     58          1           0        2.645938    1.294225   -2.193530
     59          8           0       -0.678378    1.254542    1.054674
     60          1           0       -0.995614    0.863588    1.895430
     61          1           0       -1.692253    1.674682    0.544892
     62          6           0        3.084504    2.687749    1.328895
     63          8           0        2.492597    1.607752    1.614768
     64          7           0        2.403277    3.780371    0.854637
     65          6           0        0.942067    3.811018    0.749248
     66          6           0        0.416592    3.261812   -0.582442
     67          8           0        0.815836    2.130749   -1.030285
     68          7           0       -0.509866    4.002144   -1.223456
     69          1           0        0.511792    3.148084    1.510122
     70          1           0        0.591108    4.833834    0.924544
     71          1           0        2.924765    4.613213    0.609533
     72          1           0       -0.806782    4.872377   -0.794179
     73          6           0       -1.296197    3.520050   -2.374059
     74          1           0       -1.382718    4.313217   -3.123770
     75          1           0       -0.786487    2.658326   -2.808557
     76          1           0       -2.288529    3.210684   -2.026839
     77          6           0        4.584077    2.847478    1.509100
     78          1           0        4.825954    2.780277    2.576295
     79          1           0        5.097281    2.022645    1.003928
     80          1           0        4.967831    3.798153    1.124328
     81         27           0        0.787315    0.398384    0.168733
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009521      0.0742895      0.0674985
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.4576073721 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34247 LenP2D=  125266.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000404    0.000199   -0.000468 Ang=   0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7608 S= 0.5054
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44094764     A.U. after   46 cycles
            NFock= 46  Conv=0.36D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7606 S= 0.5053
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7606,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34247 LenP2D=  125266.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000029850   -0.000022545   -0.000032197
      3        6           0.000063975    0.000158997    0.000059824
      4        6           0.000018384    0.000016755    0.000031289
      5        7          -0.000070091   -0.000077459   -0.000001027
      6        6           0.000140819    0.000058979   -0.000101276
      7        7          -0.000198977   -0.000200577    0.000037927
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000012694   -0.000024411   -0.000001145
     10        6          -0.000010545    0.000088516    0.000009086
     11        6           0.000019914   -0.000052856   -0.000045458
     12        8          -0.000086758    0.000055692    0.000002010
     13        8          -0.000025389    0.000052465   -0.000066122
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000005671   -0.000011041   -0.000024315
     16        6          -0.000043537   -0.000076402    0.000037010
     17        6          -0.000012467    0.000093178    0.000039537
     18        7          -0.000017960    0.000046713   -0.000006509
     19        6          -0.000017047   -0.000003161   -0.000045831
     20        7           0.000094413   -0.000083137    0.000030301
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000003820    0.000000416    0.000033000
     23        6          -0.000099843    0.000069153   -0.000042176
     24        6           0.000051200    0.000051152   -0.000016947
     25        7           0.000020698    0.000008518    0.000022070
     26        6          -0.000085728    0.000022135    0.000077404
     27        7           0.000049213   -0.000075756   -0.000060017
     28        1           0.000007409    0.000000749   -0.000005592
     29        1          -0.000001581    0.000003833   -0.000008627
     30        1          -0.000000352   -0.000000472   -0.000001513
     31        1           0.000006784   -0.000000936   -0.000011134
     32        1          -0.000006660   -0.000007156    0.000006798
     33        1           0.000007424   -0.000010977   -0.000005893
     34        1          -0.000000254    0.000008756   -0.000013658
     35        1           0.000009835   -0.000004194    0.000003574
     36        1           0.000006550    0.000005968    0.000003354
     37        1          -0.000002666    0.000001278    0.000008095
     38        1           0.000006499    0.000017267    0.000014810
     39        1           0.000003164    0.000004814   -0.000005425
     40        1          -0.000003817    0.000001950    0.000003866
     41        1           0.000010812   -0.000013416    0.000005982
     42        1           0.000008966   -0.000033781    0.000006741
     43        1          -0.000002026   -0.000003039    0.000007974
     44        1           0.000005620   -0.000000183   -0.000003012
     45        1          -0.000002988   -0.000006987    0.000001113
     46        1           0.000004964   -0.000003051   -0.000003678
     47        1           0.000009252   -0.000000737    0.000011354
     48        1           0.000002951   -0.000006090    0.000001268
     49        1           0.000009332   -0.000005054    0.000001740
     50        1           0.000009618    0.000024352    0.000006368
     51        1          -0.000013292    0.000002102   -0.000000593
     52        1          -0.000009975    0.000008369   -0.000003465
     53        1          -0.000005652    0.000003873   -0.000000002
     54        1           0.000000189   -0.000008851    0.000001593
     55        1          -0.000002948   -0.000007156   -0.000006303
     56        1           0.000019570   -0.000028231   -0.000008044
     57        1           0.000006895   -0.000014761   -0.000014416
     58        1           0.000051811   -0.000032692   -0.000030614
     59        8           0.000183752   -0.000110725    0.000042133
     60        1           0.000020349    0.000000412    0.000015781
     61        1          -0.000120616    0.000039915    0.000110264
     62        6          -0.000020881    0.000025087    0.000077563
     63        8          -0.000018804    0.000052995    0.000095499
     64        7          -0.000036273    0.000045342   -0.000018384
     65        6           0.000017304   -0.000010575   -0.000018620
     66        6           0.000069821    0.000013302    0.000088206
     67        8          -0.000106084   -0.000098231   -0.000069490
     68        7          -0.000011141    0.000018566   -0.000051182
     69        1          -0.000001927    0.000000080   -0.000005235
     70        1           0.000003797   -0.000007217   -0.000006222
     71        1          -0.000000636   -0.000005395   -0.000019000
     72        1           0.000047759   -0.000027883    0.000037906
     73        6          -0.000015207    0.000031509    0.000019563
     74        1          -0.000015057   -0.000009379   -0.000020871
     75        1           0.000019388   -0.000012430    0.000013779
     76        1           0.000010526    0.000012577    0.000015430
     77        6           0.000001585    0.000002405   -0.000024533
     78        1           0.000011697   -0.000015655   -0.000015179
     79        1          -0.000016021   -0.000003260   -0.000006432
     80        1           0.000003487    0.000001404    0.000004228
     81       27           0.000057428    0.000135519   -0.000157887
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000200577 RMS     0.000045257

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000174721 RMS     0.000027855
 Search for a local minimum.
 Step number  28 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
 DE= -6.88D-06 DEPred=-3.46D-06 R= 1.99D+00
 TightC=F SS=  1.41D+00  RLast= 4.02D-02 DXNew= 1.0693D+00 1.2052D-01
 Trust test= 1.99D+00 RLast= 4.02D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00083   0.00197   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00247   0.00337   0.00358   0.00392
     Eigenvalues ---    0.00486   0.00522   0.00540   0.00694   0.00725
     Eigenvalues ---    0.00818   0.00851   0.01093   0.01238   0.01282
     Eigenvalues ---    0.01378   0.01381   0.01472   0.01530   0.01590
     Eigenvalues ---    0.01675   0.01763   0.01809   0.01829   0.01849
     Eigenvalues ---    0.01872   0.01927   0.01982   0.02035   0.02103
     Eigenvalues ---    0.02178   0.02207   0.02258   0.02274   0.02280
     Eigenvalues ---    0.02377   0.02387   0.02534   0.02681   0.02962
     Eigenvalues ---    0.02993   0.03200   0.03596   0.03751   0.03934
     Eigenvalues ---    0.04026   0.04140   0.04212   0.04348   0.04717
     Eigenvalues ---    0.04884   0.05161   0.05320   0.05352   0.05381
     Eigenvalues ---    0.05386   0.05399   0.05405   0.05432   0.05483
     Eigenvalues ---    0.05509   0.05509   0.05535   0.05556   0.05809
     Eigenvalues ---    0.06169   0.06745   0.06763   0.06896   0.06973
     Eigenvalues ---    0.07332   0.07469   0.07523   0.07678   0.08070
     Eigenvalues ---    0.08162   0.08279   0.08467   0.09154   0.09218
     Eigenvalues ---    0.09362   0.09511   0.09592   0.10030   0.10189
     Eigenvalues ---    0.10811   0.10939   0.11778   0.12256   0.12744
     Eigenvalues ---    0.12824   0.12930   0.12992   0.13053   0.14039
     Eigenvalues ---    0.15241   0.15795   0.15812   0.15963   0.15980
     Eigenvalues ---    0.15984   0.15987   0.15988   0.15993   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16006   0.16008   0.16014   0.16021
     Eigenvalues ---    0.16031   0.16044   0.16070   0.16087   0.16217
     Eigenvalues ---    0.16427   0.17236   0.17375   0.20444   0.20585
     Eigenvalues ---    0.21455   0.21645   0.21872   0.22201   0.22420
     Eigenvalues ---    0.22627   0.22783   0.22922   0.23153   0.23538
     Eigenvalues ---    0.23562   0.24084   0.24284   0.24433   0.24635
     Eigenvalues ---    0.24904   0.24988   0.25105   0.26998   0.27490
     Eigenvalues ---    0.27800   0.28024   0.28129   0.28184   0.28491
     Eigenvalues ---    0.29545   0.30590   0.31258   0.31456   0.31618
     Eigenvalues ---    0.31811   0.33595   0.33629   0.33642   0.33684
     Eigenvalues ---    0.33693   0.33756   0.33762   0.33777   0.33805
     Eigenvalues ---    0.33864   0.33981   0.33983   0.34001   0.34024
     Eigenvalues ---    0.34043   0.34060   0.34080   0.34095   0.34103
     Eigenvalues ---    0.34142   0.34165   0.34173   0.34174   0.34216
     Eigenvalues ---    0.34232   0.34247   0.34259   0.34290   0.34325
     Eigenvalues ---    0.34604   0.35099   0.35709   0.36042   0.36300
     Eigenvalues ---    0.36312   0.36332   0.36366   0.36451   0.39066
     Eigenvalues ---    0.39498   0.39841   0.42420   0.42586   0.42730
     Eigenvalues ---    0.45094   0.45163   0.45311   0.45492   0.45594
     Eigenvalues ---    0.45607   0.45702   0.46410   0.48665   0.48862
     Eigenvalues ---    0.49043   0.49137   0.49592   0.54852   0.55012
     Eigenvalues ---    0.55418   0.55661   0.55901   0.71464   0.71676
     Eigenvalues ---    0.750721000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-1.01794318D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39640    0.05601   -0.64143   -0.16870    0.35772
 Iteration  1 RMS(Cart)=  0.00287402 RMS(Int)=  0.00000560
 Iteration  2 RMS(Cart)=  0.00001155 RMS(Int)=  0.00000405
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000405
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00002   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00002   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00003   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00004   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00003   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00002   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00001   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00004   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00002   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93152  -0.00001  -0.00020   0.00006  -0.00014   2.93138
    R2        2.07177  -0.00001   0.00000  -0.00001  -0.00002   2.07176
    R3        2.07054   0.00001   0.00004   0.00000   0.00005   2.07058
    R4        2.07640   0.00000   0.00004  -0.00001   0.00002   2.07642
    R5        2.84292   0.00002   0.00002   0.00004   0.00006   2.84298
    R6        2.06997   0.00000   0.00000   0.00000   0.00000   2.06998
    R7        2.07997   0.00001   0.00000   0.00001   0.00001   2.07998
    R8        2.62327   0.00002   0.00002   0.00006   0.00007   2.62335
    R9        2.65204  -0.00004  -0.00008  -0.00006  -0.00015   2.65190
   R10        2.65546  -0.00005  -0.00017  -0.00002  -0.00018   2.65527
   R11        2.03878   0.00001  -0.00004  -0.00001  -0.00005   2.03873
   R12        2.60131   0.00007   0.00008   0.00007   0.00015   2.60146
   R13        1.91141   0.00000   0.00000   0.00000   0.00000   1.91141
   R14        2.53057   0.00002   0.00003  -0.00001   0.00002   2.53060
   R15        2.03566   0.00001  -0.00001   0.00001   0.00000   2.03566
   R16        4.15435  -0.00001  -0.00064   0.00068   0.00004   4.15439
   R17        2.91790  -0.00001  -0.00018   0.00001  -0.00017   2.91773
   R18        2.07307   0.00001  -0.00002   0.00001  -0.00001   2.07306
   R19        2.07708   0.00001  -0.00001   0.00000   0.00000   2.07709
   R20        2.07528   0.00001   0.00002   0.00000   0.00003   2.07531
   R21        2.92886  -0.00003   0.00041  -0.00013   0.00028   2.92914
   R22        2.07670   0.00000   0.00001  -0.00002  -0.00001   2.07669
   R23        2.07321   0.00000   0.00002  -0.00001   0.00001   2.07322
   R24        2.87720   0.00000  -0.00026  -0.00001  -0.00028   2.87692
   R25        2.07023   0.00001  -0.00007   0.00001  -0.00006   2.07017
   R26        2.07612   0.00001  -0.00007   0.00002  -0.00005   2.07606
   R27        2.39278  -0.00001  -0.00007  -0.00038  -0.00044   2.39233
   R28        2.54789  -0.00001   0.00025   0.00038   0.00065   2.54854
   R29        4.41701   0.00007   0.00320   0.00845   0.01164   4.42865
   R30        2.28632  -0.00001  -0.00161  -0.00503  -0.00664   2.27968
   R31        2.91880  -0.00002   0.00001  -0.00003  -0.00002   2.91878
   R32        2.07135   0.00000  -0.00002   0.00001  -0.00001   2.07134
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07377   0.00000  -0.00001   0.00000   0.00000   2.07376
   R35        2.84805  -0.00001  -0.00003   0.00001  -0.00002   2.84803
   R36        2.07933   0.00000   0.00001   0.00000   0.00001   2.07934
   R37        2.08020   0.00000   0.00001   0.00000   0.00002   2.08022
   R38        2.62028  -0.00002   0.00016  -0.00004   0.00011   2.62039
   R39        2.65612  -0.00002  -0.00034   0.00006  -0.00027   2.65584
   R40        2.65341   0.00005   0.00000   0.00006   0.00006   2.65347
   R41        2.03369   0.00000   0.00000   0.00000   0.00000   2.03370
   R42        2.59546  -0.00001   0.00015  -0.00003   0.00012   2.59558
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.53225   0.00002  -0.00005   0.00002  -0.00002   2.53222
   R45        2.03597  -0.00001  -0.00006   0.00000  -0.00006   2.03591
   R46        3.77482  -0.00004   0.00164  -0.00039   0.00125   3.77608
   R47        2.91818  -0.00001  -0.00003  -0.00005  -0.00008   2.91810
   R48        2.07274   0.00000   0.00000   0.00001   0.00001   2.07275
   R49        2.07219   0.00001   0.00000   0.00001   0.00001   2.07220
   R50        2.07076   0.00000   0.00000   0.00000   0.00000   2.07076
   R51        2.84454   0.00000  -0.00004   0.00001  -0.00003   2.84450
   R52        2.07827   0.00000   0.00003   0.00000   0.00003   2.07830
   R53        2.07863   0.00000   0.00003   0.00000   0.00003   2.07865
   R54        2.62134  -0.00004   0.00016  -0.00007   0.00009   2.62142
   R55        2.65042   0.00002  -0.00023   0.00008  -0.00016   2.65027
   R56        2.64630   0.00005  -0.00008   0.00009   0.00001   2.64631
   R57        2.03319  -0.00002   0.00001  -0.00003  -0.00003   2.03316
   R58        2.59799   0.00000   0.00017  -0.00003   0.00014   2.59813
   R59        1.91252   0.00000   0.00001  -0.00001   0.00000   1.91252
   R60        2.52895   0.00001  -0.00011   0.00000  -0.00011   2.52884
   R61        2.03426   0.00000  -0.00001   0.00001   0.00000   2.03426
   R62        3.71047  -0.00001  -0.00043   0.00023  -0.00020   3.71028
   R63        1.85189   0.00003   0.00012  -0.00014  -0.00003   1.85186
   R64        2.28675   0.00010   0.00249   0.00420   0.00668   2.29343
   R65        3.61830  -0.00003   0.00018  -0.00039  -0.00021   3.61809
   R66        2.38919  -0.00004   0.00003  -0.00004  -0.00001   2.38919
   R67        2.59300  -0.00002  -0.00008  -0.00004  -0.00012   2.59288
   R68        2.87009   0.00001  -0.00008   0.00005  -0.00002   2.87007
   R69        4.80361  -0.00012  -0.00827  -0.00218  -0.01045   4.79316
   R70        2.76907  -0.00003   0.00006   0.00000   0.00006   2.76913
   R71        1.91381   0.00000  -0.00001   0.00000  -0.00001   1.91380
   R72        2.89760   0.00002  -0.00009   0.00000  -0.00008   2.89752
   R73        2.07315   0.00000   0.00012   0.00000   0.00012   2.07327
   R74        2.07014   0.00001  -0.00002   0.00001   0.00000   2.07014
   R75        2.41949  -0.00009  -0.00013  -0.00011  -0.00024   2.41924
   R76        2.54750  -0.00003   0.00003   0.00008   0.00010   2.54760
   R77        3.98170   0.00006   0.00071   0.00038   0.00108   3.98278
   R78        1.91762  -0.00001  -0.00001  -0.00002  -0.00003   1.91759
   R79        2.78670   0.00003   0.00009  -0.00004   0.00005   2.78675
   R80        2.06894   0.00000  -0.00001   0.00000  -0.00001   2.06893
   R81        2.06245   0.00001   0.00000   0.00000   0.00000   2.06246
   R82        2.07095  -0.00001   0.00000   0.00000   0.00000   2.07095
   R83        2.07175   0.00001   0.00001   0.00002   0.00002   2.07178
   R84        2.06916  -0.00001   0.00000  -0.00001  -0.00002   2.06915
   R85        2.06931   0.00000   0.00000   0.00000   0.00000   2.06931
    A1        1.92464   0.00000   0.00005  -0.00001   0.00004   1.92468
    A2        1.93483   0.00000   0.00003   0.00000   0.00003   1.93486
    A3        1.95226   0.00000   0.00020  -0.00008   0.00013   1.95238
    A4        1.88883   0.00000  -0.00007   0.00003  -0.00004   1.88879
    A5        1.87419   0.00000  -0.00020   0.00008  -0.00012   1.87407
    A6        1.88678   0.00000  -0.00002  -0.00001  -0.00003   1.88675
    A7        1.98741   0.00005   0.00015   0.00012   0.00028   1.98769
    A8        1.90834  -0.00001  -0.00011   0.00006  -0.00006   1.90828
    A9        1.90519  -0.00002   0.00022  -0.00015   0.00008   1.90527
   A10        1.88249  -0.00003  -0.00027  -0.00002  -0.00029   1.88221
   A11        1.91957  -0.00001   0.00000   0.00000   0.00000   1.91957
   A12        1.85618   0.00001  -0.00002  -0.00002  -0.00004   1.85614
   A13        2.31007  -0.00013  -0.00055  -0.00006  -0.00061   2.30946
   A14        2.14274   0.00013   0.00049   0.00012   0.00061   2.14335
   A15        1.83037  -0.00001   0.00006  -0.00006   0.00000   1.83037
   A16        1.91996   0.00001   0.00000   0.00003   0.00003   1.91999
   A17        2.24358   0.00001  -0.00022   0.00003  -0.00019   2.24339
   A18        2.11942  -0.00002   0.00021  -0.00006   0.00015   2.11957
   A19        1.89331   0.00002  -0.00008   0.00007   0.00000   1.89330
   A20        2.19223   0.00000   0.00000   0.00000   0.00000   2.19223
   A21        2.19755  -0.00001   0.00008  -0.00008  -0.00001   2.19754
   A22        1.92598  -0.00004   0.00000  -0.00006  -0.00006   1.92592
   A23        2.15815   0.00002   0.00005   0.00003   0.00008   2.15823
   A24        2.19906   0.00002  -0.00006   0.00004  -0.00002   2.19904
   A25        1.85516   0.00002   0.00001   0.00002   0.00003   1.85519
   A26        2.23321   0.00015   0.00055   0.00017   0.00073   2.23394
   A27        2.19373  -0.00017  -0.00054  -0.00016  -0.00070   2.19303
   A28        1.93922   0.00000   0.00031  -0.00001   0.00031   1.93953
   A29        1.93496   0.00000   0.00001  -0.00003  -0.00002   1.93494
   A30        1.93179   0.00003  -0.00013   0.00010  -0.00003   1.93175
   A31        1.88863   0.00000  -0.00012  -0.00001  -0.00013   1.88850
   A32        1.88454  -0.00001  -0.00002  -0.00004  -0.00006   1.88447
   A33        1.88274  -0.00001  -0.00006  -0.00001  -0.00008   1.88266
   A34        1.96990  -0.00005   0.00043  -0.00027   0.00016   1.97007
   A35        1.91443   0.00001  -0.00003   0.00006   0.00003   1.91445
   A36        1.91239   0.00002   0.00021   0.00000   0.00020   1.91260
   A37        1.89837   0.00002  -0.00032   0.00011  -0.00020   1.89816
   A38        1.89245   0.00002  -0.00030   0.00012  -0.00017   1.89228
   A39        1.87372  -0.00001  -0.00002  -0.00001  -0.00003   1.87368
   A40        1.93252   0.00003  -0.00014  -0.00008  -0.00023   1.93230
   A41        1.93875   0.00000  -0.00009  -0.00001  -0.00010   1.93866
   A42        1.90527   0.00002  -0.00059   0.00030  -0.00029   1.90497
   A43        1.90528  -0.00002   0.00024  -0.00011   0.00013   1.90541
   A44        1.89161  -0.00002   0.00019   0.00002   0.00021   1.89182
   A45        1.88929  -0.00001   0.00041  -0.00011   0.00029   1.88959
   A46        2.12627   0.00003   0.00017   0.00044   0.00059   2.12686
   A47        2.02516  -0.00006  -0.00009  -0.00045  -0.00055   2.02461
   A48        2.13089   0.00003  -0.00007   0.00001  -0.00004   2.13085
   A49        1.78234  -0.00004  -0.00039  -0.00105  -0.00142   1.78092
   A50        1.88439   0.00007   0.00045   0.00103   0.00151   1.88589
   A51        1.93821   0.00001  -0.00004   0.00003  -0.00001   1.93820
   A52        1.92147  -0.00001  -0.00008   0.00001  -0.00008   1.92139
   A53        1.94229   0.00000   0.00001   0.00000   0.00001   1.94230
   A54        1.88948   0.00000   0.00003   0.00002   0.00005   1.88953
   A55        1.89043  -0.00001   0.00008  -0.00007   0.00001   1.89044
   A56        1.88012   0.00000   0.00000   0.00001   0.00001   1.88013
   A57        1.98037   0.00002   0.00008   0.00008   0.00015   1.98052
   A58        1.90002   0.00000  -0.00007   0.00005  -0.00002   1.90001
   A59        1.90658   0.00000  -0.00004  -0.00002  -0.00006   1.90652
   A60        1.90165  -0.00001   0.00003  -0.00002   0.00000   1.90166
   A61        1.91449  -0.00002   0.00005  -0.00011  -0.00005   1.91444
   A62        1.85660   0.00001  -0.00006   0.00002  -0.00004   1.85656
   A63        2.32072   0.00006  -0.00031   0.00026  -0.00006   2.32066
   A64        2.13510  -0.00008   0.00030  -0.00030   0.00001   2.13511
   A65        1.82723   0.00003   0.00001   0.00005   0.00005   1.82728
   A66        1.91373  -0.00002   0.00001  -0.00003  -0.00002   1.91371
   A67        2.25263   0.00002  -0.00005   0.00008   0.00003   2.25266
   A68        2.11623   0.00000   0.00006  -0.00007  -0.00001   2.11622
   A69        1.90434   0.00000   0.00004  -0.00004  -0.00001   1.90434
   A70        2.18834   0.00001   0.00013   0.00000   0.00013   2.18847
   A71        2.18975  -0.00001  -0.00013   0.00003  -0.00010   2.18965
   A72        1.91053   0.00000   0.00002   0.00003   0.00005   1.91058
   A73        2.19311  -0.00001  -0.00020  -0.00001  -0.00021   2.19290
   A74        2.17823   0.00001   0.00022  -0.00002   0.00020   2.17843
   A75        1.86890  -0.00001  -0.00007  -0.00001  -0.00008   1.86883
   A76        2.19854  -0.00005   0.00008  -0.00008  -0.00001   2.19853
   A77        2.19275   0.00006  -0.00034   0.00016  -0.00017   2.19258
   A78        1.94236   0.00000   0.00003   0.00000   0.00003   1.94239
   A79        1.94015   0.00001   0.00000   0.00002   0.00002   1.94017
   A80        1.92564   0.00001  -0.00010   0.00008  -0.00003   1.92562
   A81        1.88973  -0.00001   0.00002  -0.00007  -0.00005   1.88968
   A82        1.87652   0.00000   0.00003   0.00000   0.00003   1.87656
   A83        1.88727  -0.00001   0.00002  -0.00003  -0.00001   1.88726
   A84        1.96247   0.00002   0.00013   0.00004   0.00017   1.96264
   A85        1.90687   0.00000  -0.00007   0.00005  -0.00002   1.90686
   A86        1.90597   0.00000  -0.00001  -0.00002  -0.00003   1.90594
   A87        1.91058  -0.00001   0.00005  -0.00002   0.00003   1.91061
   A88        1.91907  -0.00001  -0.00007  -0.00006  -0.00013   1.91894
   A89        1.85578   0.00000  -0.00005   0.00002  -0.00004   1.85575
   A90        2.30496   0.00006  -0.00017   0.00024   0.00007   2.30503
   A91        2.14975  -0.00007   0.00013  -0.00024  -0.00010   2.14965
   A92        1.82847   0.00001   0.00003   0.00000   0.00004   1.82851
   A93        1.91446  -0.00002  -0.00007   0.00001  -0.00006   1.91440
   A94        2.25010   0.00001   0.00005   0.00001   0.00006   2.25016
   A95        2.11859   0.00000   0.00003  -0.00003   0.00000   2.11859
   A96        1.90112   0.00001   0.00001  -0.00002  -0.00001   1.90111
   A97        2.19121   0.00000   0.00008   0.00001   0.00009   2.19130
   A98        2.19061  -0.00001  -0.00010   0.00001  -0.00009   2.19052
   A99        1.91248  -0.00002  -0.00005   0.00003  -0.00002   1.91246
   A100       2.19067  -0.00001  -0.00012  -0.00003  -0.00015   2.19052
   A101       2.17965   0.00003   0.00015   0.00002   0.00017   2.17982
   A102       1.86822   0.00002   0.00008  -0.00004   0.00004   1.86826
   A103       2.25204  -0.00004  -0.00017   0.00003  -0.00014   2.25190
   A104       2.16004   0.00002   0.00006  -0.00001   0.00005   2.16010
   A105       1.80155  -0.00003  -0.00034   0.00015  -0.00019   1.80136
   A106       2.05599  -0.00006  -0.00241  -0.00073  -0.00311   2.05289
   A107       2.21640   0.00006   0.00172   0.00085   0.00258   2.21898
   A108       1.98511   0.00007  -0.00018  -0.00164  -0.00184   1.98327
   A109       2.12460   0.00002  -0.00007   0.00003  -0.00004   2.12455
   A110       2.12381  -0.00001  -0.00003  -0.00003  -0.00006   2.12375
   A111       2.03471  -0.00002   0.00010  -0.00001   0.00009   2.03479
   A112       2.20415   0.00000   0.00338   0.00099   0.00437   2.20852
   A113       2.13718   0.00006   0.00001   0.00009   0.00010   2.13728
   A114       2.07469  -0.00003   0.00005  -0.00009  -0.00004   2.07465
   A115       2.07017  -0.00003  -0.00011  -0.00003  -0.00014   2.07003
   A116       1.97872  -0.00002   0.00036   0.00007   0.00043   1.97916
   A117       1.90560   0.00001   0.00016   0.00009   0.00025   1.90585
   A118       1.90444  -0.00001  -0.00020  -0.00002  -0.00022   1.90423
   A119       1.82502  -0.00001  -0.00058  -0.00022  -0.00079   1.82423
   A120       1.94293   0.00003   0.00016   0.00006   0.00022   1.94315
   A121       1.90453   0.00000   0.00009   0.00001   0.00010   1.90462
   A122       2.10986  -0.00004  -0.00021   0.00009  -0.00012   2.10974
   A123       2.03956   0.00006   0.00000  -0.00001  -0.00001   2.03955
   A124       2.13309  -0.00002   0.00019  -0.00008   0.00011   2.13319
   A125       2.12123   0.00010   0.00059   0.00004   0.00064   2.12187
   A126       2.06110   0.00001   0.00010   0.00006   0.00015   2.06125
   A127       2.16269  -0.00003   0.00004  -0.00008  -0.00004   2.16265
   A128       2.04250   0.00002  -0.00002   0.00013   0.00011   2.04261
   A129       1.91728  -0.00002  -0.00012   0.00004  -0.00009   1.91719
   A130       1.89623  -0.00001   0.00005  -0.00003   0.00003   1.89625
   A131       1.90489   0.00003   0.00004   0.00020   0.00024   1.90513
   A132       1.91378   0.00001  -0.00001  -0.00001  -0.00001   1.91377
   A133       1.92827  -0.00001  -0.00017  -0.00015  -0.00033   1.92795
   A134       1.90301   0.00000   0.00021  -0.00004   0.00017   1.90318
   A135       1.90380   0.00002   0.00002   0.00010   0.00012   1.90392
   A136       1.90583  -0.00002   0.00010  -0.00010   0.00001   1.90584
   A137       1.97755   0.00000  -0.00001   0.00001   0.00000   1.97755
   A138       1.87499   0.00000  -0.00001   0.00002   0.00001   1.87500
   A139       1.89435  -0.00001  -0.00008  -0.00001  -0.00009   1.89427
   A140       1.90459   0.00000  -0.00002  -0.00003  -0.00005   1.90454
   A141       1.70030   0.00000  -0.00016  -0.00013  -0.00029   1.70001
   A142       1.55126   0.00003   0.00076  -0.00031   0.00044   1.55170
   A143       1.67060  -0.00007  -0.00091  -0.00014  -0.00105   1.66955
   A144       1.60546   0.00001   0.00034  -0.00004   0.00030   1.60576
   A145       1.67181  -0.00003  -0.00015   0.00000  -0.00015   1.67166
   A146       1.54803   0.00001   0.00039   0.00012   0.00050   1.54853
   A147       1.49886   0.00000   0.00056   0.00027   0.00083   1.49970
   A148       1.44868  -0.00002   0.00007  -0.00014  -0.00007   1.44861
   A149       1.57332   0.00000   0.00031  -0.00012   0.00019   1.57351
   A150       1.60839   0.00006   0.00003   0.00058   0.00061   1.60899
   A151       1.47669   0.00003  -0.00055   0.00009  -0.00045   1.47623
   A152       1.49419  -0.00001  -0.00080  -0.00007  -0.00088   1.49332
   A153       3.16755   0.00006  -0.00004   0.00004   0.00002   3.16756
   A154       3.19916  -0.00001   0.00040   0.00014   0.00054   3.19970
   A155       3.30576   0.00001   0.00018  -0.00017   0.00001   3.30576
   A156       3.22186  -0.00004  -0.00016  -0.00045  -0.00061   3.22125
   A157       3.31135   0.00008  -0.00039  -0.00157  -0.00196   3.30939
   A158       3.00456   0.00001   0.00088  -0.00044   0.00044   3.00500
   A159       3.04041   0.00003  -0.00028   0.00018  -0.00011   3.04030
   A160       3.23089  -0.00003   0.00020   0.00005   0.00025   3.23114
    D1        3.11312  -0.00001  -0.00043   0.00012  -0.00030   3.11282
    D2        1.00629   0.00000  -0.00010   0.00002  -0.00008   1.00621
    D3       -1.01765   0.00001  -0.00014   0.00010  -0.00004  -1.01770
    D4        1.02164  -0.00001  -0.00039   0.00009  -0.00029   1.02135
    D5       -1.08519   0.00000  -0.00006  -0.00001  -0.00007  -1.08526
    D6       -3.10914   0.00001  -0.00010   0.00007  -0.00003  -3.10917
    D7       -1.08566  -0.00001  -0.00052   0.00016  -0.00035  -1.08601
    D8        3.09070   0.00000  -0.00019   0.00006  -0.00013   3.09057
    D9        1.06675   0.00001  -0.00024   0.00014  -0.00009   1.06666
   D10       -2.12355   0.00000  -0.00304   0.00020  -0.00284  -2.12639
   D11        1.01800   0.00000  -0.00235   0.00038  -0.00197   1.01603
   D12       -0.00232   0.00000  -0.00327   0.00034  -0.00294  -0.00526
   D13        3.13923   0.00001  -0.00259   0.00052  -0.00206   3.13716
   D14        2.01506  -0.00001  -0.00344   0.00030  -0.00315   2.01192
   D15       -1.12657  -0.00001  -0.00275   0.00048  -0.00227  -1.12885
   D16       -3.14062   0.00000   0.00051   0.00023   0.00074  -3.13988
   D17        0.02399   0.00001   0.00108  -0.00009   0.00099   0.02499
   D18        0.00102  -0.00001  -0.00009   0.00007  -0.00002   0.00100
   D19       -3.11756   0.00000   0.00049  -0.00025   0.00023  -3.11733
   D20        3.14152   0.00000  -0.00032   0.00015  -0.00017   3.14134
   D21       -0.01451  -0.00001  -0.00063  -0.00024  -0.00087  -0.01538
   D22       -0.00011   0.00001   0.00021   0.00029   0.00050   0.00038
   D23        3.12705   0.00000  -0.00010  -0.00010  -0.00021   3.12685
   D24       -0.00156   0.00001  -0.00007  -0.00040  -0.00047  -0.00203
   D25        3.09192   0.00002   0.00052   0.00026   0.00078   3.09270
   D26        3.11894   0.00000  -0.00060  -0.00011  -0.00071   3.11823
   D27       -0.07076   0.00001  -0.00001   0.00055   0.00054  -0.07023
   D28       -0.00088   0.00000  -0.00026  -0.00056  -0.00083  -0.00170
   D29       -3.14131  -0.00001   0.00017  -0.00030  -0.00012  -3.14144
   D30       -3.12799   0.00001   0.00005  -0.00017  -0.00012  -3.12811
   D31        0.01476   0.00000   0.00049   0.00009   0.00058   0.01534
   D32        0.00147   0.00000   0.00020   0.00059   0.00079   0.00226
   D33       -3.09341  -0.00003  -0.00040  -0.00007  -0.00047  -3.09388
   D34       -3.14131   0.00000  -0.00025   0.00032   0.00007  -3.14124
   D35        0.04699  -0.00002  -0.00085  -0.00034  -0.00119   0.04580
   D36        1.99320   0.00002  -0.00038   0.00070   0.00032   1.99351
   D37       -2.61986  -0.00001  -0.00043   0.00066   0.00022  -2.61963
   D38        0.43244   0.00002  -0.00064   0.00060  -0.00003   0.43241
   D39       -1.04721  -0.00001  -0.00010   0.00052   0.00042  -1.04679
   D40       -1.20526   0.00004   0.00033   0.00149   0.00182  -1.20344
   D41        0.46487   0.00001   0.00028   0.00145   0.00172   0.46659
   D42       -2.76602   0.00004   0.00008   0.00139   0.00147  -2.76455
   D43        2.03752   0.00001   0.00061   0.00131   0.00192   2.03944
   D44        1.06766   0.00000  -0.00034  -0.00004  -0.00039   1.06728
   D45       -3.09579   0.00000  -0.00047  -0.00004  -0.00052  -3.09631
   D46       -1.04307   0.00000  -0.00040  -0.00002  -0.00042  -1.04349
   D47       -1.03326   0.00000  -0.00041   0.00000  -0.00041  -1.03368
   D48        1.08647   0.00000  -0.00054   0.00000  -0.00054   1.08592
   D49        3.13918   0.00000  -0.00047   0.00002  -0.00045   3.13874
   D50       -3.12187   0.00000  -0.00025  -0.00003  -0.00028  -3.12215
   D51       -1.00214   0.00000  -0.00039  -0.00003  -0.00041  -1.00255
   D52        1.05058   0.00000  -0.00031  -0.00001  -0.00032   1.05026
   D53       -1.05883   0.00000  -0.00022   0.00028   0.00006  -1.05877
   D54        1.06122  -0.00001  -0.00007   0.00007   0.00000   1.06122
   D55       -3.13992   0.00000   0.00000   0.00012   0.00012  -3.13980
   D56        3.09556   0.00001  -0.00024   0.00030   0.00006   3.09562
   D57       -1.06758   0.00000  -0.00009   0.00010   0.00001  -1.06758
   D58        1.01447   0.00000  -0.00002   0.00014   0.00012   1.01459
   D59        1.06322   0.00000   0.00012   0.00018   0.00031   1.06353
   D60       -3.09992  -0.00001   0.00027  -0.00002   0.00025  -3.09967
   D61       -1.01787  -0.00001   0.00034   0.00002   0.00037  -1.01750
   D62       -0.93907   0.00000  -0.00296  -0.00007  -0.00303  -0.94209
   D63        2.15865  -0.00002  -0.00268  -0.00021  -0.00289   2.15576
   D64       -3.07872   0.00000  -0.00292   0.00007  -0.00284  -3.08156
   D65        0.01900  -0.00002  -0.00263  -0.00007  -0.00271   0.01629
   D66        1.15024   0.00003  -0.00365   0.00026  -0.00339   1.14685
   D67       -2.03523   0.00001  -0.00337   0.00011  -0.00325  -2.03848
   D68        2.96510   0.00002  -0.00089  -0.00018  -0.00109   2.96402
   D69       -0.12996   0.00004  -0.00119  -0.00002  -0.00122  -0.13117
   D70       -2.98293   0.00000  -0.00002   0.00050   0.00048  -2.98245
   D71        0.11467  -0.00001   0.00028   0.00037   0.00063   0.11530
   D72        0.08449  -0.00003   0.00323  -0.00010   0.00316   0.08765
   D73       -0.04634   0.00001   0.00218  -0.00018   0.00201  -0.04433
   D74        2.35875  -0.00008  -0.00035   0.00041   0.00003   2.35878
   D75       -1.03469   0.00000  -0.00012  -0.00002  -0.00014  -1.03483
   D76        1.08596   0.00000  -0.00008   0.00004  -0.00004   1.08592
   D77        3.10656   0.00001  -0.00021   0.00008  -0.00013   3.10643
   D78       -3.12709   0.00000  -0.00008  -0.00006  -0.00014  -3.12723
   D79       -1.00644   0.00000  -0.00004  -0.00001  -0.00005  -1.00649
   D80        1.01416   0.00000  -0.00017   0.00003  -0.00014   1.01402
   D81        1.07278  -0.00001  -0.00004  -0.00008  -0.00012   1.07266
   D82       -3.08975   0.00000   0.00000  -0.00002  -0.00002  -3.08978
   D83       -1.06916   0.00000  -0.00013   0.00002  -0.00011  -1.06927
   D84       -0.24185   0.00000   0.00017  -0.00128  -0.00111  -0.24296
   D85        2.87900   0.00001  -0.00016  -0.00067  -0.00084   2.87816
   D86       -2.36158  -0.00001   0.00018  -0.00138  -0.00119  -2.36278
   D87        0.75926   0.00000  -0.00015  -0.00077  -0.00092   0.75834
   D88        1.89572  -0.00001   0.00021  -0.00133  -0.00112   1.89460
   D89       -1.26662   0.00001  -0.00012  -0.00072  -0.00084  -1.26747
   D90        3.11797  -0.00001   0.00009  -0.00008   0.00001   3.11798
   D91        0.01365   0.00001  -0.00033   0.00041   0.00009   0.01374
   D92       -0.00550  -0.00002   0.00038  -0.00061  -0.00023  -0.00573
   D93       -3.10982   0.00000  -0.00004  -0.00011  -0.00015  -3.10997
   D94       -3.11690   0.00000  -0.00004  -0.00006  -0.00010  -3.11700
   D95       -0.01533   0.00000   0.00079  -0.00029   0.00050  -0.01483
   D96        0.00900   0.00001  -0.00030   0.00040   0.00011   0.00910
   D97        3.11057   0.00001   0.00054   0.00017   0.00071   3.11128
   D98        0.00000   0.00002  -0.00033   0.00060   0.00027   0.00028
   D99       -2.92232   0.00001   0.00127   0.00024   0.00151  -2.92081
   D100       3.10775   0.00001   0.00005   0.00016   0.00020   3.10795
   D101       0.18543  -0.00001   0.00164  -0.00020   0.00144   0.18687
   D102      -0.00944   0.00000   0.00010  -0.00004   0.00006  -0.00938
   D103       3.07921   0.00000   0.00079  -0.00010   0.00069   3.07990
   D104      -3.11097   0.00000  -0.00074   0.00019  -0.00055  -3.11152
   D105      -0.02233   0.00000  -0.00004   0.00013   0.00008  -0.02224
   D106       0.00577  -0.00001   0.00013  -0.00033  -0.00020   0.00557
   D107       2.92902  -0.00002  -0.00139  -0.00002  -0.00141   2.92761
   D108      -3.08343  -0.00001  -0.00054  -0.00027  -0.00081  -3.08424
   D109      -0.16018  -0.00002  -0.00206   0.00004  -0.00202  -0.16220
   D110      -0.51007   0.00003   0.00012   0.00064   0.00076  -0.50931
   D111      -2.07426   0.00001  -0.00061   0.00097   0.00036  -2.07390
   D112       1.15842  -0.00004  -0.00075   0.00052  -0.00023   1.15819
   D113       2.76855   0.00003  -0.00076   0.00108   0.00032   2.76888
   D114       2.89023   0.00003   0.00196   0.00025   0.00221   2.89244
   D115       1.32604   0.00001   0.00123   0.00058   0.00181   1.32785
   D116      -1.72446  -0.00004   0.00109   0.00013   0.00122  -1.72325
   D117      -0.11433   0.00002   0.00108   0.00069   0.00177  -0.11256
   D118      -1.05281   0.00001  -0.00018   0.00031   0.00013  -1.05268
   D119       3.10541   0.00000  -0.00028   0.00028  -0.00001   3.10540
   D120       1.08231   0.00000  -0.00018   0.00024   0.00006   1.08238
   D121       1.05515   0.00000  -0.00013   0.00023   0.00010   1.05525
   D122      -1.06982   0.00000  -0.00024   0.00020  -0.00004  -1.06986
   D123      -3.09291  -0.00001  -0.00013   0.00016   0.00003  -3.09288
   D124      -3.13441   0.00000  -0.00017   0.00026   0.00008  -3.13432
   D125       1.02381   0.00000  -0.00028   0.00022  -0.00005   1.02376
   D126      -0.99928   0.00000  -0.00017   0.00019   0.00001  -0.99927
   D127       0.47574   0.00000  -0.00141  -0.00037  -0.00178   0.47396
   D128      -2.66405  -0.00002  -0.00165  -0.00099  -0.00264  -2.66668
   D129       2.59860   0.00002  -0.00138  -0.00029  -0.00167   2.59693
   D130      -0.54119   0.00000  -0.00161  -0.00091  -0.00252  -0.54372
   D131      -1.65196   0.00001  -0.00145  -0.00032  -0.00177  -1.65373
   D132       1.49144  -0.00001  -0.00168  -0.00094  -0.00263   1.48881
   D133      -3.13276   0.00000  -0.00035  -0.00011  -0.00046  -3.13322
   D134      -0.00024   0.00000   0.00062  -0.00035   0.00027   0.00004
   D135       0.00727   0.00002  -0.00015   0.00043   0.00028   0.00755
   D136       3.13980   0.00001   0.00082   0.00019   0.00101   3.14081
   D137       3.13276   0.00000   0.00020   0.00013   0.00034   3.13310
   D138       0.01370  -0.00001   0.00093  -0.00033   0.00060   0.01430
   D139      -0.00745  -0.00001   0.00002  -0.00034  -0.00032  -0.00776
   D140      -3.12651  -0.00002   0.00075  -0.00080  -0.00005  -3.12656
   D141      -0.00447  -0.00002   0.00022  -0.00036  -0.00015  -0.00461
   D142       3.05679  -0.00003  -0.00016  -0.00066  -0.00082   3.05597
   D143      -3.13780  -0.00001  -0.00067  -0.00014  -0.00081  -3.13861
   D144      -0.07654  -0.00003  -0.00105  -0.00044  -0.00148  -0.07802
   D145       0.00500   0.00000   0.00011   0.00013   0.00024   0.00524
   D146      -3.10766  -0.00002   0.00055  -0.00068  -0.00013  -3.10779
   D147       3.12408   0.00001  -0.00062   0.00059  -0.00002   3.12405
   D148       0.01141  -0.00001  -0.00018  -0.00022  -0.00039   0.01102
   D149      -0.00037   0.00001  -0.00020   0.00014  -0.00006  -0.00043
   D150      -3.06691   0.00002   0.00017   0.00041   0.00058  -3.06633
   D151       3.11251   0.00003  -0.00064   0.00094   0.00030   3.11282
   D152       0.04597   0.00005  -0.00027   0.00121   0.00094   0.04692
   D153      -1.51798   0.00001   0.00114   0.00005   0.00119  -1.51679
   D154       0.18101   0.00001   0.00106  -0.00012   0.00094   0.18195
   D155       1.66648   0.00000   0.00165   0.00014   0.00180   1.66828
   D156      -3.12340  -0.00001   0.00081   0.00009   0.00089  -3.12251
   D157       1.53119  -0.00001   0.00070  -0.00029   0.00041   1.53160
   D158      -3.05300  -0.00001   0.00062  -0.00045   0.00017  -3.05284
   D159      -1.56753  -0.00001   0.00121  -0.00019   0.00102  -1.56651
   D160      -0.07422  -0.00002   0.00037  -0.00025   0.00012  -0.07411
   D161       0.00004  -0.00001  -0.00259  -0.00007  -0.00264  -0.00260
   D162      -2.53668   0.00000  -0.00216  -0.00078  -0.00295  -2.53963
   D163       1.73761  -0.00002  -0.00043   0.00185   0.00143   1.73904
   D164       0.03892  -0.00001  -0.00031   0.00197   0.00166   0.04058
   D165      -1.45901  -0.00001  -0.00089   0.00171   0.00082  -1.45819
   D166      -2.94925   0.00001  -0.00005   0.00183   0.00178  -2.94747
   D167      -0.63824   0.00005   0.00147   0.00143   0.00291  -0.63533
   D168      -2.33692   0.00005   0.00159   0.00155   0.00314  -2.33378
   D169       2.44833   0.00005   0.00101   0.00129   0.00231   2.45064
   D170       0.95809   0.00007   0.00185   0.00141   0.00327   0.96136
   D171       0.83114  -0.00002  -0.00189  -0.00099  -0.00289   0.82825
   D172      -2.32377  -0.00004  -0.00159  -0.00227  -0.00387  -2.32764
   D173       0.08830   0.00000   0.00097   0.00001   0.00097   0.08927
   D174      -3.10561   0.00000  -0.00018  -0.00064  -0.00083  -3.10644
   D175      -3.04063   0.00001   0.00068   0.00123   0.00191  -3.03872
   D176       0.04865   0.00001  -0.00047   0.00058   0.00011   0.04876
   D177      -1.13309   0.00000   0.00002   0.00103   0.00105  -1.13204
   D178       0.91123   0.00000   0.00008   0.00105   0.00113   0.91236
   D179       3.03793   0.00000   0.00011   0.00096   0.00107   3.03900
   D180       1.99585  -0.00002   0.00031  -0.00020   0.00011   1.99596
   D181      -2.24302  -0.00001   0.00036  -0.00017   0.00019  -2.24283
   D182      -0.11632  -0.00002   0.00040  -0.00026   0.00013  -0.11619
   D183       3.09409  -0.00002   0.00198   0.00109   0.00307   3.09716
   D184       1.41236   0.00001   0.00221   0.00112   0.00333   1.41569
   D185      -1.64385  -0.00002   0.00238   0.00119   0.00356  -1.64029
   D186      -0.17041   0.00001   0.00180   0.00122   0.00302  -0.16739
   D187      -1.53495   0.00003   0.00240   0.00071   0.00310  -1.53184
   D188       0.49193   0.00001   0.00200   0.00054   0.00254   0.49447
   D189       2.57213   0.00001   0.00208   0.00059   0.00267   2.57480
   D190       1.65883   0.00003   0.00354   0.00136   0.00490   1.66373
   D191      -2.59747   0.00001   0.00315   0.00119   0.00433  -2.59314
   D192      -0.51728   0.00001   0.00323   0.00124   0.00446  -0.51281
   D193       0.87010   0.00001  -0.00060   0.00056  -0.00004   0.87005
   D194      -2.31010   0.00000  -0.00136   0.00053  -0.00083  -2.31094
   D195      -1.20380   0.00002  -0.00063   0.00056  -0.00007  -1.20387
   D196       1.89919   0.00000  -0.00139   0.00053  -0.00086   1.89833
   D197       3.02525   0.00001  -0.00048   0.00064   0.00016   3.02542
   D198      -0.15495   0.00000  -0.00124   0.00061  -0.00062  -0.15557
   D199       0.88431  -0.00006   0.00010  -0.00081  -0.00072   0.88359
   D200      -2.21657  -0.00005   0.00090  -0.00078   0.00012  -2.21645
   D201      -0.00130   0.00001   0.00158   0.00043   0.00202   0.00071
   D202      -2.94021  -0.00001   0.00087  -0.00022   0.00064  -2.93957
   D203       3.10112   0.00000   0.00080   0.00041   0.00121   3.10234
   D204       0.16221  -0.00002   0.00009  -0.00025  -0.00016   0.16205
   D205       2.16349  -0.00002  -0.00187   0.00028  -0.00159   2.16190
   D206      -2.56837   0.00001  -0.00110  -0.00004  -0.00114  -2.56951
   D207       0.49567   0.00005  -0.00091   0.00041  -0.00050   0.49517
   D208      -1.12024  -0.00001  -0.00106  -0.00017  -0.00123  -1.12148
   D209      -2.42446  -0.00001  -0.00167   0.00016  -0.00151  -2.42597
   D210      -0.33101  -0.00002  -0.00172   0.00016  -0.00156  -0.33258
   D211       1.74212  -0.00001  -0.00141   0.00020  -0.00121   1.74091
   D212       0.91783  -0.00003  -0.00240  -0.00048  -0.00288   0.91496
   D213       3.01128  -0.00004  -0.00244  -0.00048  -0.00293   3.00835
   D214      -1.19878  -0.00003  -0.00213  -0.00044  -0.00257  -1.20135
         Item               Value     Threshold  Converged?
 Maximum Force            0.000174     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.026218     0.001800     NO 
 RMS     Displacement     0.002872     0.001200     NO 
 Predicted change in Energy=-2.770864D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.132869   -2.729688   -3.363415
      2          6           0       -3.387668   -1.381451   -3.545657
      3          6           0       -2.130848   -1.264578   -2.727067
      4          6           0       -1.725576   -0.353092   -1.761620
      5          7           0       -1.063687   -2.168977   -2.839097
      6          6           0       -0.074035   -1.786921   -1.961748
      7          7           0       -0.443497   -0.686864   -1.293428
      8          6           0       -5.233776   -0.763104   -0.107057
      9          6           0       -5.849932    0.288855    0.840389
     10          6           0       -5.154900    1.670693    0.740100
     11          6           0       -3.682810    1.561271    1.112509
     12          8           0       -3.307022    1.053524    2.209620
     13          8           0       -2.804385    1.988764    0.182767
     14          6           0       -2.245878   -3.809864    3.286191
     15          6           0       -0.820338   -3.576696    3.833098
     16          6           0       -0.044587   -2.538438    3.063930
     17          6           0       -0.243598   -1.928674    1.834548
     18          7           0        1.131491   -1.954706    3.565206
     19          6           0        1.593635   -1.028154    2.662719
     20          7           0        0.778778   -0.995328    1.599462
     21          6           0        4.644817   -4.050316   -1.280886
     22          6           0        5.124914   -2.656405   -1.740292
     23          6           0        4.099534   -1.583518   -1.488745
     24          6           0        3.084802   -1.469462   -0.549798
     25          7           0        4.011217   -0.411949   -2.254592
     26          6           0        2.971365    0.352876   -1.781277
     27          7           0        2.393350   -0.267629   -0.746063
     28          1           0       -5.051499   -2.739932   -3.961701
     29          1           0       -4.405864   -2.885814   -2.313810
     30          1           0       -3.520675   -3.582651   -3.687482
     31          1           0       -4.051834   -0.558467   -3.260260
     32          1           0       -3.156676   -1.237565   -4.612162
     33          1           0       -2.266920    0.491972   -1.365733
     34          1           0       -1.035267   -2.973305   -3.451735
     35          1           0        0.858733   -2.313581   -1.847789
     36          1           0       -4.177505   -0.939246    0.131081
     37          1           0       -5.299490   -0.433592   -1.153588
     38          1           0       -5.764718   -1.720604   -0.021287
     39          1           0       -6.917629    0.412910    0.611695
     40          1           0       -5.775965   -0.061945    1.877257
     41          1           0       -5.240446    2.082212   -0.271543
     42          1           0       -5.638005    2.368505    1.437670
     43          1           0       -2.833275   -2.884767    3.310946
     44          1           0       -2.763344   -4.561475    3.892661
     45          1           0       -2.220879   -4.174882    2.251590
     46          1           0       -0.889921   -3.263774    4.885708
     47          1           0       -0.269718   -4.529884    3.828489
     48          1           0       -1.046337   -2.066466    1.131128
     49          1           0        1.549796   -2.158157    4.464109
     50          1           0        2.447576   -0.386493    2.803272
     51          1           0        4.431545   -4.063493   -0.205050
     52          1           0        3.736020   -4.351993   -1.815235
     53          1           0        5.418737   -4.801930   -1.472971
     54          1           0        5.364045   -2.690606   -2.813226
     55          1           0        6.062886   -2.407923   -1.222206
     56          1           0        2.805793   -2.155422    0.230704
     57          1           0        4.602827   -0.177307   -3.041490
     58          1           0        2.648784    1.293452   -2.193679
     59          8           0       -0.677831    1.255604    1.051907
     60          1           0       -0.992677    0.864041    1.893260
     61          1           0       -1.696644    1.674578    0.542606
     62          6           0        3.081840    2.689373    1.327975
     63          8           0        2.490040    1.608077    1.609110
     64          7           0        2.401060    3.782589    0.854627
     65          6           0        0.940047    3.812731    0.745941
     66          6           0        0.417099    3.262358   -0.586211
     67          8           0        0.817378    2.131080   -1.032214
     68          7           0       -0.509023    4.001597   -1.229084
     69          1           0        0.508005    3.149911    1.506003
     70          1           0        0.588602    4.835584    0.920036
     71          1           0        2.922462    4.616802    0.614063
     72          1           0       -0.806101    4.872711   -0.801748
     73          6           0       -1.293728    3.517890   -2.380153
     74          1           0       -1.381040    4.310800   -3.130038
     75          1           0       -0.782220    2.656983   -2.814160
     76          1           0       -2.285941    3.207115   -2.033855
     77          6           0        4.580513    2.850286    1.514405
     78          1           0        4.818543    2.779873    2.582270
     79          1           0        5.096628    2.027786    1.008414
     80          1           0        4.964582    3.802688    1.134248
     81         27           0        0.788652    0.398889    0.168057
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009255      0.0742805      0.0674912
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.1803543903 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34248 LenP2D=  125251.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000418    0.000145   -0.000077 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7606 S= 0.5053
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44095266     A.U. after   28 cycles
            NFock= 28  Conv=0.11D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7604,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34248 LenP2D=  125251.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000681   -0.000023922   -0.000021348
      3        6           0.000043938    0.000055834    0.000041083
      4        6           0.000007061    0.000009696    0.000061310
      5        7          -0.000072610    0.000001363   -0.000044951
      6        6           0.000136794   -0.000020851    0.000004854
      7        7          -0.000143363   -0.000100442   -0.000031784
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000006209   -0.000088847   -0.000034211
     10        6          -0.000060249    0.000150296    0.000018437
     11        6           0.000077024   -0.000098878   -0.000067078
     12        8          -0.000087593    0.000069693    0.000038119
     13        8          -0.000041212    0.000084887   -0.000058163
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000007382    0.000009966   -0.000039629
     16        6          -0.000116310   -0.000042370    0.000114477
     17        6           0.000002599    0.000074839   -0.000017925
     18        7           0.000067341   -0.000001670   -0.000014481
     19        6          -0.000022961    0.000052509   -0.000051017
     20        7           0.000057278   -0.000087083    0.000021319
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000020104   -0.000004535    0.000033994
     23        6          -0.000081480    0.000091219   -0.000119401
     24        6           0.000092185    0.000025685    0.000017480
     25        7          -0.000040451   -0.000045335    0.000055687
     26        6          -0.000017934    0.000029676    0.000096637
     27        7           0.000006744   -0.000021021   -0.000025163
     28        1           0.000002894   -0.000005203   -0.000002870
     29        1           0.000000697    0.000000779    0.000001067
     30        1           0.000004730   -0.000008061   -0.000003148
     31        1           0.000005119   -0.000003031   -0.000000896
     32        1          -0.000006749    0.000003657    0.000006732
     33        1           0.000019455   -0.000015013   -0.000014019
     34        1           0.000002466    0.000011577   -0.000014587
     35        1           0.000005920   -0.000003996    0.000010927
     36        1           0.000005936   -0.000001257   -0.000011532
     37        1          -0.000003004   -0.000001293    0.000001314
     38        1           0.000009084    0.000009021    0.000011475
     39        1           0.000002644    0.000013469   -0.000005878
     40        1          -0.000004934    0.000016996    0.000008007
     41        1           0.000009031   -0.000022279    0.000009317
     42        1           0.000024299   -0.000050487    0.000009692
     43        1          -0.000006158   -0.000004596    0.000008078
     44        1          -0.000000886   -0.000001310   -0.000000123
     45        1          -0.000003000   -0.000006263    0.000002879
     46        1           0.000004988   -0.000004786    0.000001245
     47        1           0.000007529   -0.000001989    0.000008353
     48        1          -0.000004551   -0.000014184   -0.000008247
     49        1          -0.000007647   -0.000003625   -0.000003136
     50        1           0.000003100   -0.000003873    0.000006025
     51        1          -0.000008654    0.000001295   -0.000001909
     52        1          -0.000007041    0.000006851   -0.000001028
     53        1          -0.000006573    0.000005965   -0.000001553
     54        1          -0.000004616   -0.000009980   -0.000002301
     55        1          -0.000003488   -0.000001855   -0.000003839
     56        1          -0.000000402   -0.000008115    0.000007065
     57        1           0.000009702   -0.000007525   -0.000015615
     58        1           0.000032286   -0.000027698   -0.000031149
     59        8           0.000129220    0.000023793   -0.000049570
     60        1           0.000013747   -0.000067687   -0.000003265
     61        1          -0.000055348   -0.000005590    0.000119472
     62        6          -0.000074670   -0.000024587   -0.000029544
     63        8           0.000018345    0.000082446    0.000060688
     64        7          -0.000025451    0.000028996   -0.000000752
     65        6          -0.000009609    0.000007906   -0.000031083
     66        6           0.000095548    0.000063008    0.000049794
     67        8          -0.000095807   -0.000116748    0.000037728
     68        7          -0.000031668   -0.000014707   -0.000004552
     69        1           0.000006731   -0.000007818   -0.000015766
     70        1           0.000001497   -0.000000625   -0.000000349
     71        1           0.000005332    0.000000524    0.000001949
     72        1           0.000030302   -0.000012628    0.000021717
     73        6           0.000012479    0.000008636   -0.000006317
     74        1          -0.000011805   -0.000006795   -0.000012238
     75        1           0.000010473   -0.000004561    0.000008589
     76        1           0.000002775    0.000019285    0.000012692
     77        6           0.000022855    0.000012271    0.000020321
     78        1          -0.000009314   -0.000013629   -0.000006648
     79        1          -0.000000659    0.000001102   -0.000006790
     80        1           0.000002779    0.000001764    0.000010019
     81       27           0.000018456    0.000040899   -0.000142147
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000150296 RMS     0.000041088

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000111704 RMS     0.000022149
 Search for a local minimum.
 Step number  29 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29
 DE= -5.02D-06 DEPred=-2.77D-06 R= 1.81D+00
 TightC=F SS=  1.41D+00  RLast= 2.95D-02 DXNew= 1.0693D+00 8.8416D-02
 Trust test= 1.81D+00 RLast= 2.95D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00086   0.00200   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00247   0.00320   0.00350   0.00373
     Eigenvalues ---    0.00455   0.00521   0.00536   0.00632   0.00729
     Eigenvalues ---    0.00788   0.00851   0.01109   0.01213   0.01287
     Eigenvalues ---    0.01369   0.01381   0.01456   0.01529   0.01588
     Eigenvalues ---    0.01677   0.01782   0.01821   0.01837   0.01848
     Eigenvalues ---    0.01879   0.01926   0.01934   0.02034   0.02073
     Eigenvalues ---    0.02172   0.02210   0.02254   0.02266   0.02280
     Eigenvalues ---    0.02343   0.02391   0.02528   0.02644   0.02985
     Eigenvalues ---    0.03104   0.03247   0.03591   0.03786   0.03923
     Eigenvalues ---    0.04025   0.04144   0.04217   0.04349   0.04722
     Eigenvalues ---    0.04909   0.05162   0.05321   0.05353   0.05381
     Eigenvalues ---    0.05388   0.05397   0.05402   0.05430   0.05486
     Eigenvalues ---    0.05508   0.05509   0.05535   0.05555   0.05805
     Eigenvalues ---    0.06136   0.06722   0.06837   0.06898   0.06959
     Eigenvalues ---    0.07416   0.07469   0.07524   0.07657   0.08011
     Eigenvalues ---    0.08139   0.08324   0.08473   0.09105   0.09317
     Eigenvalues ---    0.09358   0.09508   0.09598   0.10017   0.10283
     Eigenvalues ---    0.10778   0.11277   0.11793   0.12246   0.12764
     Eigenvalues ---    0.12816   0.12965   0.12998   0.13071   0.13863
     Eigenvalues ---    0.15187   0.15715   0.15820   0.15964   0.15976
     Eigenvalues ---    0.15984   0.15988   0.15988   0.15993   0.15996
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16006   0.16007   0.16009   0.16023
     Eigenvalues ---    0.16031   0.16052   0.16087   0.16114   0.16211
     Eigenvalues ---    0.16443   0.17146   0.17317   0.20330   0.20658
     Eigenvalues ---    0.21496   0.21646   0.21872   0.22199   0.22435
     Eigenvalues ---    0.22678   0.22800   0.22933   0.23133   0.23536
     Eigenvalues ---    0.23557   0.24009   0.24294   0.24389   0.24588
     Eigenvalues ---    0.24823   0.24978   0.25036   0.26714   0.27450
     Eigenvalues ---    0.27827   0.28035   0.28133   0.28148   0.28305
     Eigenvalues ---    0.29574   0.30299   0.30701   0.31449   0.31601
     Eigenvalues ---    0.31728   0.33594   0.33628   0.33642   0.33684
     Eigenvalues ---    0.33694   0.33756   0.33761   0.33775   0.33805
     Eigenvalues ---    0.33862   0.33982   0.33983   0.34001   0.34024
     Eigenvalues ---    0.34043   0.34059   0.34081   0.34096   0.34101
     Eigenvalues ---    0.34145   0.34165   0.34173   0.34175   0.34215
     Eigenvalues ---    0.34232   0.34244   0.34260   0.34290   0.34316
     Eigenvalues ---    0.34603   0.35124   0.35405   0.36036   0.36299
     Eigenvalues ---    0.36312   0.36335   0.36366   0.36392   0.39083
     Eigenvalues ---    0.39493   0.39743   0.42403   0.42595   0.42690
     Eigenvalues ---    0.45098   0.45162   0.45347   0.45492   0.45594
     Eigenvalues ---    0.45607   0.45702   0.46487   0.48657   0.48917
     Eigenvalues ---    0.49043   0.49087   0.49900   0.54853   0.55018
     Eigenvalues ---    0.55408   0.55795   0.55871   0.71480   0.71714
     Eigenvalues ---    0.750031000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-6.54122396D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33221    0.12820   -0.71141   -0.04194    0.29294
 Iteration  1 RMS(Cart)=  0.00267591 RMS(Int)=  0.00000554
 Iteration  2 RMS(Cart)=  0.00000567 RMS(Int)=  0.00000481
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000481
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00003   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00002   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00001   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00001   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00002   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00004   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00001   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00003   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00002   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93138   0.00001  -0.00011   0.00005  -0.00005   2.93133
    R2        2.07176   0.00000  -0.00002   0.00000  -0.00002   2.07173
    R3        2.07058   0.00000   0.00004  -0.00002   0.00003   2.07061
    R4        2.07642   0.00000   0.00003  -0.00001   0.00001   2.07643
    R5        2.84298   0.00001   0.00006  -0.00001   0.00005   2.84303
    R6        2.06998   0.00000   0.00000   0.00000   0.00000   2.06998
    R7        2.07998   0.00000   0.00002   0.00000   0.00002   2.08000
    R8        2.62335   0.00001   0.00008   0.00002   0.00010   2.62344
    R9        2.65190  -0.00002  -0.00014  -0.00002  -0.00016   2.65174
   R10        2.65527  -0.00003  -0.00016  -0.00002  -0.00017   2.65510
   R11        2.03873   0.00001   0.00000  -0.00001  -0.00002   2.03871
   R12        2.60146   0.00004   0.00013  -0.00001   0.00012   2.60158
   R13        1.91141   0.00000   0.00000   0.00000   0.00000   1.91141
   R14        2.53060   0.00002   0.00004   0.00001   0.00006   2.53065
   R15        2.03566   0.00000   0.00001  -0.00002  -0.00001   2.03565
   R16        4.15439  -0.00002   0.00030  -0.00044  -0.00013   4.15425
   R17        2.91773   0.00002  -0.00013   0.00007  -0.00006   2.91766
   R18        2.07306   0.00001  -0.00001   0.00002   0.00000   2.07306
   R19        2.07709   0.00000   0.00002  -0.00001   0.00001   2.07710
   R20        2.07531   0.00000   0.00004  -0.00001   0.00003   2.07534
   R21        2.92914  -0.00005   0.00007  -0.00009  -0.00002   2.92912
   R22        2.07669  -0.00001   0.00000  -0.00001  -0.00002   2.07668
   R23        2.07322   0.00000   0.00000   0.00000   0.00000   2.07322
   R24        2.87692   0.00003  -0.00008   0.00003  -0.00005   2.87687
   R25        2.07017   0.00002  -0.00001   0.00001   0.00001   2.07017
   R26        2.07606   0.00001   0.00000   0.00000   0.00000   2.07607
   R27        2.39233  -0.00003   0.00012  -0.00030  -0.00018   2.39216
   R28        2.54854  -0.00003  -0.00008   0.00026   0.00019   2.54873
   R29        4.42865   0.00006  -0.00117   0.00663   0.00545   4.43410
   R30        2.27968  -0.00001   0.00070  -0.00324  -0.00253   2.27714
   R31        2.91878  -0.00002  -0.00003  -0.00004  -0.00006   2.91871
   R32        2.07134   0.00001   0.00000   0.00001   0.00000   2.07135
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07376   0.00000   0.00000   0.00001   0.00000   2.07377
   R35        2.84803  -0.00001  -0.00002   0.00001  -0.00001   2.84802
   R36        2.07934   0.00000   0.00001  -0.00001   0.00000   2.07935
   R37        2.08022   0.00000   0.00002   0.00000   0.00002   2.08024
   R38        2.62039  -0.00006   0.00004  -0.00006  -0.00003   2.62036
   R39        2.65584   0.00004  -0.00020   0.00011  -0.00009   2.65576
   R40        2.65347   0.00004   0.00013   0.00002   0.00015   2.65362
   R41        2.03370   0.00000  -0.00001   0.00000  -0.00001   2.03369
   R42        2.59558  -0.00003   0.00005  -0.00002   0.00003   2.59561
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.53222   0.00002   0.00000   0.00001   0.00000   2.53223
   R45        2.03591   0.00000  -0.00005   0.00002  -0.00003   2.03588
   R46        3.77608  -0.00003   0.00059   0.00046   0.00105   3.77712
   R47        2.91810  -0.00001  -0.00006  -0.00002  -0.00008   2.91802
   R48        2.07275   0.00000   0.00001   0.00001   0.00001   2.07276
   R49        2.07220   0.00001   0.00001   0.00001   0.00002   2.07223
   R50        2.07076   0.00000   0.00000   0.00000  -0.00001   2.07075
   R51        2.84450   0.00000  -0.00002   0.00000  -0.00002   2.84448
   R52        2.07830   0.00000   0.00001  -0.00001   0.00001   2.07831
   R53        2.07865   0.00000   0.00002   0.00000   0.00002   2.07867
   R54        2.62142  -0.00007   0.00003  -0.00007  -0.00004   2.62138
   R55        2.65027   0.00007  -0.00009   0.00010   0.00000   2.65027
   R56        2.64631   0.00005   0.00004   0.00003   0.00007   2.64638
   R57        2.03316  -0.00001  -0.00002   0.00000  -0.00003   2.03314
   R58        2.59813  -0.00003   0.00007  -0.00003   0.00004   2.59817
   R59        1.91252   0.00000   0.00000   0.00000   0.00000   1.91252
   R60        2.52884   0.00003  -0.00006   0.00002  -0.00004   2.52880
   R61        2.03426   0.00001   0.00000   0.00000   0.00000   2.03426
   R62        3.71028   0.00003  -0.00029   0.00026  -0.00002   3.71025
   R63        1.85186   0.00001   0.00014  -0.00010   0.00003   1.85189
   R64        2.29343   0.00008  -0.00021   0.00314   0.00292   2.29636
   R65        3.61809  -0.00002   0.00003  -0.00030  -0.00027   3.61782
   R66        2.38919  -0.00002   0.00001  -0.00001  -0.00001   2.38918
   R67        2.59288  -0.00001  -0.00006  -0.00004  -0.00010   2.59278
   R68        2.87007   0.00001  -0.00002   0.00004   0.00002   2.87009
   R69        4.79316  -0.00008  -0.00669  -0.00184  -0.00853   4.78463
   R70        2.76913  -0.00003   0.00001   0.00000   0.00002   2.76914
   R71        1.91380   0.00000   0.00000   0.00000   0.00000   1.91380
   R72        2.89752   0.00002  -0.00003   0.00001  -0.00002   2.89750
   R73        2.07327   0.00000   0.00008   0.00001   0.00009   2.07336
   R74        2.07014   0.00000  -0.00001   0.00000   0.00000   2.07013
   R75        2.41924  -0.00010  -0.00015  -0.00013  -0.00028   2.41896
   R76        2.54760   0.00001   0.00000   0.00011   0.00011   2.54771
   R77        3.98278   0.00007   0.00011   0.00143   0.00153   3.98431
   R78        1.91759  -0.00001  -0.00003  -0.00001  -0.00004   1.91756
   R79        2.78675   0.00000   0.00011  -0.00005   0.00005   2.78680
   R80        2.06893   0.00000  -0.00002   0.00000  -0.00003   2.06891
   R81        2.06246   0.00001   0.00001   0.00001   0.00002   2.06247
   R82        2.07095   0.00000   0.00001   0.00002   0.00002   2.07097
   R83        2.07178   0.00000   0.00002   0.00000   0.00003   2.07180
   R84        2.06915   0.00000  -0.00002  -0.00001  -0.00003   2.06912
   R85        2.06931   0.00000   0.00001   0.00000   0.00001   2.06932
    A1        1.92468   0.00000   0.00000  -0.00002  -0.00002   1.92466
    A2        1.93486   0.00000   0.00004   0.00002   0.00005   1.93492
    A3        1.95238  -0.00001   0.00011  -0.00007   0.00004   1.95242
    A4        1.88879   0.00000  -0.00004   0.00002  -0.00002   1.88877
    A5        1.87407   0.00001  -0.00011   0.00005  -0.00006   1.87401
    A6        1.88675   0.00000   0.00000   0.00001   0.00000   1.88675
    A7        1.98769   0.00004   0.00030  -0.00001   0.00030   1.98799
    A8        1.90828  -0.00001  -0.00002   0.00006   0.00004   1.90832
    A9        1.90527  -0.00002   0.00002  -0.00009  -0.00007   1.90520
   A10        1.88221  -0.00002  -0.00029   0.00005  -0.00024   1.88197
   A11        1.91957   0.00000  -0.00001   0.00000  -0.00001   1.91956
   A12        1.85614   0.00000  -0.00003   0.00000  -0.00003   1.85611
   A13        2.30946  -0.00006  -0.00060   0.00009  -0.00051   2.30895
   A14        2.14335   0.00006   0.00058  -0.00009   0.00049   2.14384
   A15        1.83037  -0.00001   0.00002   0.00000   0.00002   1.83039
   A16        1.91999   0.00001  -0.00001   0.00001   0.00000   1.91999
   A17        2.24339   0.00002  -0.00006   0.00009   0.00004   2.24343
   A18        2.11957  -0.00003   0.00006  -0.00011  -0.00005   2.11952
   A19        1.89330   0.00001   0.00001   0.00000   0.00001   1.89331
   A20        2.19223   0.00000   0.00000   0.00004   0.00004   2.19227
   A21        2.19754  -0.00002  -0.00002  -0.00003  -0.00005   2.19749
   A22        1.92592  -0.00003  -0.00009   0.00002  -0.00007   1.92585
   A23        2.15823   0.00001   0.00008  -0.00004   0.00004   2.15826
   A24        2.19904   0.00002   0.00001   0.00003   0.00003   2.19907
   A25        1.85519   0.00001   0.00007  -0.00002   0.00004   1.85524
   A26        2.23394   0.00010   0.00106   0.00023   0.00130   2.23523
   A27        2.19303  -0.00011  -0.00109  -0.00022  -0.00131   2.19172
   A28        1.93953  -0.00002   0.00013  -0.00006   0.00007   1.93960
   A29        1.93494   0.00000  -0.00002  -0.00001  -0.00003   1.93491
   A30        1.93175   0.00003   0.00007   0.00006   0.00013   1.93189
   A31        1.88850   0.00001  -0.00007   0.00001  -0.00006   1.88844
   A32        1.88447  -0.00001  -0.00004  -0.00001  -0.00005   1.88443
   A33        1.88266  -0.00001  -0.00009   0.00002  -0.00007   1.88259
   A34        1.97007  -0.00006  -0.00005  -0.00014  -0.00019   1.96988
   A35        1.91445   0.00001   0.00005  -0.00001   0.00005   1.91450
   A36        1.91260   0.00001   0.00011  -0.00003   0.00008   1.91267
   A37        1.89816   0.00003  -0.00004   0.00008   0.00004   1.89820
   A38        1.89228   0.00003  -0.00007   0.00013   0.00006   1.89233
   A39        1.87368  -0.00001   0.00001  -0.00003  -0.00003   1.87366
   A40        1.93230   0.00004   0.00001  -0.00002  -0.00002   1.93228
   A41        1.93866   0.00000  -0.00001   0.00001   0.00000   1.93866
   A42        1.90497   0.00003  -0.00007   0.00022   0.00016   1.90513
   A43        1.90541  -0.00002  -0.00006  -0.00003  -0.00009   1.90532
   A44        1.89182  -0.00004   0.00008  -0.00010   0.00000   1.89182
   A45        1.88959  -0.00001   0.00005  -0.00009  -0.00005   1.88954
   A46        2.12686   0.00001   0.00000   0.00024   0.00022   2.12708
   A47        2.02461  -0.00004  -0.00006  -0.00031  -0.00037   2.02424
   A48        2.13085   0.00003   0.00007   0.00005   0.00014   2.13100
   A49        1.78092  -0.00003  -0.00019  -0.00070  -0.00088   1.78004
   A50        1.88589   0.00007   0.00012   0.00110   0.00123   1.88713
   A51        1.93820   0.00001   0.00001   0.00001   0.00002   1.93822
   A52        1.92139   0.00000  -0.00006   0.00004  -0.00003   1.92136
   A53        1.94230   0.00000   0.00002  -0.00001   0.00001   1.94231
   A54        1.88953   0.00000   0.00004  -0.00001   0.00003   1.88956
   A55        1.89044  -0.00001  -0.00002  -0.00004  -0.00005   1.89039
   A56        1.88013   0.00000   0.00002   0.00001   0.00003   1.88016
   A57        1.98052   0.00000   0.00016  -0.00004   0.00011   1.98063
   A58        1.90001   0.00001   0.00000   0.00004   0.00004   1.90004
   A59        1.90652   0.00000  -0.00003   0.00000  -0.00003   1.90649
   A60        1.90166   0.00000  -0.00005   0.00000  -0.00004   1.90161
   A61        1.91444  -0.00001  -0.00008  -0.00003  -0.00011   1.91434
   A62        1.85656   0.00000  -0.00002   0.00004   0.00002   1.85658
   A63        2.32066   0.00007   0.00007   0.00018   0.00024   2.32090
   A64        2.13511  -0.00008  -0.00011  -0.00016  -0.00026   2.13485
   A65        1.82728   0.00001   0.00004  -0.00002   0.00002   1.82730
   A66        1.91371   0.00000  -0.00002   0.00005   0.00003   1.91374
   A67        2.25266   0.00001   0.00000  -0.00001   0.00000   2.25266
   A68        2.11622   0.00000   0.00002  -0.00005  -0.00003   2.11619
   A69        1.90434   0.00000   0.00002  -0.00003  -0.00001   1.90433
   A70        2.18847   0.00000   0.00010  -0.00005   0.00005   2.18852
   A71        2.18965   0.00001  -0.00010   0.00008  -0.00003   2.18962
   A72        1.91058   0.00000   0.00003   0.00004   0.00007   1.91065
   A73        2.19290   0.00000  -0.00013   0.00003  -0.00010   2.19280
   A74        2.17843  -0.00001   0.00013  -0.00008   0.00005   2.17848
   A75        1.86883  -0.00001  -0.00007  -0.00004  -0.00011   1.86871
   A76        2.19853  -0.00005  -0.00024   0.00008  -0.00018   2.19835
   A77        2.19258   0.00006   0.00005   0.00005   0.00011   2.19269
   A78        1.94239   0.00000   0.00003  -0.00001   0.00002   1.94241
   A79        1.94017   0.00001   0.00002   0.00001   0.00003   1.94020
   A80        1.92562   0.00001   0.00001   0.00004   0.00005   1.92567
   A81        1.88968  -0.00001  -0.00008  -0.00001  -0.00009   1.88959
   A82        1.87656   0.00000   0.00003  -0.00001   0.00002   1.87658
   A83        1.88726  -0.00001  -0.00001  -0.00002  -0.00003   1.88723
   A84        1.96264   0.00000   0.00015  -0.00009   0.00005   1.96269
   A85        1.90686   0.00001   0.00001   0.00003   0.00004   1.90690
   A86        1.90594   0.00000  -0.00001   0.00002   0.00001   1.90595
   A87        1.91061  -0.00001  -0.00001  -0.00002  -0.00004   1.91058
   A88        1.91894   0.00000  -0.00012   0.00003  -0.00009   1.91885
   A89        1.85575   0.00000  -0.00002   0.00004   0.00002   1.85577
   A90        2.30503   0.00005   0.00015   0.00008   0.00023   2.30526
   A91        2.14965  -0.00006  -0.00018  -0.00008  -0.00026   2.14939
   A92        1.82851   0.00001   0.00003  -0.00001   0.00003   1.82854
   A93        1.91440   0.00000  -0.00007   0.00005  -0.00002   1.91438
   A94        2.25016   0.00000   0.00008  -0.00001   0.00007   2.25023
   A95        2.11859   0.00000   0.00000  -0.00004  -0.00004   2.11855
   A96        1.90111   0.00001   0.00003  -0.00004  -0.00001   1.90110
   A97        2.19130   0.00000   0.00006  -0.00001   0.00005   2.19136
   A98        2.19052   0.00000  -0.00009   0.00005  -0.00003   2.19049
   A99        1.91246  -0.00002  -0.00006   0.00006   0.00000   1.91246
   A100       2.19052   0.00000  -0.00012   0.00002  -0.00010   2.19042
   A101       2.17982   0.00001   0.00019  -0.00008   0.00012   2.17994
   A102       1.86826   0.00000   0.00007  -0.00006   0.00001   1.86827
   A103       2.25190  -0.00001  -0.00014   0.00008  -0.00007   2.25183
   A104       2.16010   0.00001  -0.00003  -0.00003  -0.00006   2.16004
   A105       1.80136  -0.00002  -0.00090   0.00049  -0.00041   1.80095
   A106       2.05289   0.00002  -0.00100  -0.00056  -0.00155   2.05134
   A107       2.21898  -0.00003   0.00030   0.00031   0.00061   2.21959
   A108       1.98327   0.00005   0.00114  -0.00130  -0.00016   1.98311
   A109       2.12455   0.00003   0.00013   0.00002   0.00015   2.12470
   A110       2.12375  -0.00001  -0.00009  -0.00004  -0.00012   2.12363
   A111       2.03479  -0.00002  -0.00003   0.00001  -0.00002   2.03477
   A112       2.20852  -0.00004   0.00231   0.00050   0.00282   2.21134
   A113       2.13728   0.00003   0.00021   0.00007   0.00028   2.13756
   A114       2.07465  -0.00002  -0.00010  -0.00006  -0.00015   2.07449
   A115       2.07003  -0.00001  -0.00016   0.00000  -0.00016   2.06987
   A116       1.97916  -0.00005   0.00019  -0.00009   0.00010   1.97926
   A117       1.90585   0.00000   0.00015   0.00007   0.00022   1.90606
   A118       1.90423   0.00001  -0.00018   0.00002  -0.00016   1.90406
   A119       1.82423   0.00003  -0.00027  -0.00004  -0.00031   1.82392
   A120       1.94315   0.00001   0.00010   0.00001   0.00010   1.94325
   A121       1.90462  -0.00001   0.00001   0.00004   0.00005   1.90467
   A122       2.10974   0.00000  -0.00011  -0.00003  -0.00014   2.10960
   A123       2.03955   0.00003   0.00014  -0.00008   0.00006   2.03961
   A124       2.13319  -0.00004  -0.00005   0.00010   0.00005   2.13324
   A125       2.12187   0.00002   0.00096  -0.00066   0.00031   2.12218
   A126       2.06125   0.00001   0.00014   0.00005   0.00019   2.06144
   A127       2.16265  -0.00004  -0.00010  -0.00007  -0.00017   2.16248
   A128       2.04261   0.00003   0.00011   0.00008   0.00019   2.04280
   A129       1.91719  -0.00001  -0.00014  -0.00004  -0.00018   1.91701
   A130       1.89625   0.00000   0.00004   0.00003   0.00007   1.89632
   A131       1.90513   0.00002   0.00013   0.00012   0.00024   1.90537
   A132       1.91377   0.00000   0.00000   0.00000   0.00001   1.91377
   A133       1.92795   0.00000  -0.00014  -0.00010  -0.00024   1.92770
   A134       1.90318  -0.00001   0.00011   0.00000   0.00011   1.90329
   A135       1.90392  -0.00001  -0.00002   0.00002   0.00000   1.90392
   A136       1.90584   0.00000   0.00009  -0.00004   0.00005   1.90590
   A137       1.97755   0.00000  -0.00002   0.00000  -0.00002   1.97753
   A138       1.87500   0.00001   0.00005   0.00002   0.00007   1.87506
   A139       1.89427   0.00000  -0.00009   0.00000  -0.00009   1.89418
   A140       1.90454   0.00000  -0.00002   0.00001  -0.00001   1.90453
   A141       1.70001   0.00001  -0.00022  -0.00007  -0.00029   1.69972
   A142       1.55170   0.00000   0.00028  -0.00036  -0.00008   1.55162
   A143       1.66955  -0.00003  -0.00082   0.00028  -0.00053   1.66902
   A144       1.60576  -0.00002  -0.00006   0.00004  -0.00003   1.60573
   A145       1.67166  -0.00002  -0.00004   0.00008   0.00005   1.67171
   A146       1.54853  -0.00001   0.00037   0.00011   0.00047   1.54900
   A147       1.49970  -0.00001   0.00032   0.00020   0.00052   1.50022
   A148       1.44861   0.00000  -0.00007   0.00003  -0.00005   1.44856
   A149       1.57351  -0.00001   0.00026  -0.00013   0.00013   1.57364
   A150       1.60899   0.00003   0.00059   0.00003   0.00062   1.60961
   A151       1.47623   0.00004  -0.00049  -0.00005  -0.00053   1.47570
   A152       1.49332   0.00002  -0.00002  -0.00015  -0.00017   1.49315
   A153       3.16756   0.00005   0.00075   0.00008   0.00083   3.16840
   A154       3.19970   0.00000   0.00010   0.00013   0.00023   3.19994
   A155       3.30576  -0.00002  -0.00028  -0.00003  -0.00032   3.30544
   A156       3.22125  -0.00003  -0.00055  -0.00008  -0.00061   3.22064
   A157       3.30939   0.00008  -0.00007  -0.00045  -0.00053   3.30886
   A158       3.00500   0.00000   0.00022  -0.00032  -0.00010   3.00490
   A159       3.04030   0.00003  -0.00028   0.00011  -0.00017   3.04013
   A160       3.23114  -0.00003   0.00025   0.00018   0.00042   3.23157
    D1        3.11282   0.00000  -0.00032   0.00011  -0.00021   3.11261
    D2        1.00621   0.00000  -0.00013   0.00001  -0.00013   1.00609
    D3       -1.01770   0.00001  -0.00010   0.00003  -0.00007  -1.01777
    D4        1.02135   0.00000  -0.00030   0.00009  -0.00021   1.02114
    D5       -1.08526   0.00000  -0.00011  -0.00001  -0.00013  -1.08539
    D6       -3.10917   0.00000  -0.00008   0.00001  -0.00007  -3.10924
    D7       -1.08601   0.00000  -0.00039   0.00012  -0.00027  -1.08628
    D8        3.09057   0.00000  -0.00020   0.00001  -0.00019   3.09038
    D9        1.06666   0.00001  -0.00017   0.00004  -0.00013   1.06653
   D10       -2.12639   0.00000  -0.00351   0.00020  -0.00332  -2.12972
   D11        1.01603   0.00000  -0.00284   0.00015  -0.00269   1.01334
   D12       -0.00526   0.00001  -0.00356   0.00030  -0.00325  -0.00851
   D13        3.13716   0.00001  -0.00288   0.00026  -0.00262   3.13454
   D14        2.01192   0.00000  -0.00375   0.00033  -0.00343   2.00849
   D15       -1.12885   0.00000  -0.00308   0.00028  -0.00280  -1.13165
   D16       -3.13988   0.00000   0.00062  -0.00013   0.00049  -3.13938
   D17        0.02499   0.00001   0.00111   0.00005   0.00115   0.02614
   D18        0.00100   0.00000   0.00003  -0.00009  -0.00006   0.00094
   D19       -3.11733   0.00001   0.00052   0.00009   0.00060  -3.11672
   D20        3.14134  -0.00002  -0.00060  -0.00027  -0.00088   3.14046
   D21       -0.01538   0.00000  -0.00087   0.00004  -0.00083  -0.01621
   D22        0.00038  -0.00002  -0.00009  -0.00031  -0.00040  -0.00001
   D23        3.12685   0.00000  -0.00035   0.00000  -0.00035   3.12650
   D24       -0.00203   0.00003   0.00004   0.00046   0.00050  -0.00153
   D25        3.09270   0.00002   0.00098   0.00018   0.00116   3.09386
   D26        3.11823   0.00002  -0.00041   0.00030  -0.00011   3.11812
   D27       -0.07023   0.00001   0.00053   0.00002   0.00055  -0.06968
   D28       -0.00170   0.00004   0.00012   0.00062   0.00074  -0.00096
   D29       -3.14144   0.00001   0.00015   0.00019   0.00034  -3.14110
   D30       -3.12811   0.00002   0.00038   0.00031   0.00069  -3.12742
   D31        0.01534  -0.00001   0.00042  -0.00012   0.00029   0.01564
   D32        0.00226  -0.00004  -0.00009  -0.00066  -0.00075   0.00151
   D33       -3.09388  -0.00004  -0.00108  -0.00040  -0.00148  -3.09536
   D34       -3.14124  -0.00001  -0.00013  -0.00022  -0.00034  -3.14158
   D35        0.04580  -0.00001  -0.00111   0.00004  -0.00107   0.04473
   D36        1.99351   0.00002   0.00096   0.00000   0.00096   1.99447
   D37       -2.61963   0.00000   0.00096   0.00004   0.00100  -2.61864
   D38        0.43241   0.00003   0.00071  -0.00015   0.00058   0.43298
   D39       -1.04679  -0.00001   0.00123  -0.00011   0.00112  -1.04566
   D40       -1.20344   0.00002   0.00211  -0.00033   0.00178  -1.20166
   D41        0.46659   0.00000   0.00212  -0.00029   0.00183   0.46842
   D42       -2.76455   0.00003   0.00187  -0.00047   0.00140  -2.76315
   D43        2.03944  -0.00001   0.00239  -0.00044   0.00195   2.04139
   D44        1.06728   0.00000  -0.00040   0.00014  -0.00027   1.06701
   D45       -3.09631   0.00000  -0.00046   0.00014  -0.00031  -3.09662
   D46       -1.04349   0.00000  -0.00036   0.00009  -0.00027  -1.04376
   D47       -1.03368   0.00000  -0.00039   0.00018  -0.00022  -1.03390
   D48        1.08592   0.00000  -0.00044   0.00018  -0.00026   1.08566
   D49        3.13874   0.00000  -0.00034   0.00013  -0.00022   3.13852
   D50       -3.12215   0.00000  -0.00032   0.00012  -0.00020  -3.12235
   D51       -1.00255   0.00000  -0.00037   0.00012  -0.00024  -1.00279
   D52        1.05026   0.00000  -0.00027   0.00006  -0.00020   1.05006
   D53       -1.05877   0.00000   0.00002  -0.00022  -0.00020  -1.05897
   D54        1.06122   0.00000  -0.00006  -0.00027  -0.00032   1.06090
   D55       -3.13980   0.00000  -0.00005  -0.00023  -0.00028  -3.14008
   D56        3.09562   0.00000   0.00002  -0.00018  -0.00016   3.09546
   D57       -1.06758   0.00000  -0.00006  -0.00023  -0.00029  -1.06786
   D58        1.01459   0.00001  -0.00005  -0.00019  -0.00024   1.01435
   D59        1.06353  -0.00001   0.00007  -0.00025  -0.00018   1.06334
   D60       -3.09967  -0.00001  -0.00001  -0.00030  -0.00031  -3.09998
   D61       -1.01750  -0.00001   0.00000  -0.00027  -0.00026  -1.01777
   D62       -0.94209   0.00000  -0.00038  -0.00006  -0.00044  -0.94253
   D63        2.15576  -0.00002  -0.00032  -0.00042  -0.00074   2.15502
   D64       -3.08156   0.00000  -0.00033  -0.00004  -0.00037  -3.08193
   D65        0.01629  -0.00002  -0.00027  -0.00040  -0.00067   0.01562
   D66        1.14685   0.00004  -0.00041   0.00014  -0.00026   1.14659
   D67       -2.03848   0.00002  -0.00034  -0.00022  -0.00056  -2.03904
   D68        2.96402   0.00002   0.00073   0.00030   0.00101   2.96503
   D69       -0.13117   0.00004   0.00067   0.00068   0.00134  -0.12983
   D70       -2.98245  -0.00001  -0.00055   0.00020  -0.00036  -2.98281
   D71        0.11530  -0.00002  -0.00049  -0.00015  -0.00066   0.11464
   D72        0.08765  -0.00004   0.00047  -0.00140  -0.00091   0.08674
   D73       -0.04433   0.00001   0.00121  -0.00081   0.00039  -0.04394
   D74        2.35878  -0.00002  -0.00128  -0.00054  -0.00186   2.35692
   D75       -1.03483   0.00000   0.00001  -0.00003  -0.00002  -1.03485
   D76        1.08592   0.00000   0.00006  -0.00003   0.00003   1.08594
   D77        3.10643   0.00001   0.00002   0.00004   0.00006   3.10648
   D78       -3.12723   0.00000  -0.00001  -0.00005  -0.00005  -3.12728
   D79       -1.00649   0.00000   0.00004  -0.00004   0.00000  -1.00649
   D80        1.01402   0.00001   0.00000   0.00002   0.00003   1.01405
   D81        1.07266  -0.00001   0.00000  -0.00007  -0.00007   1.07259
   D82       -3.08978   0.00000   0.00005  -0.00007  -0.00002  -3.08980
   D83       -1.06927   0.00000   0.00001   0.00000   0.00001  -1.06926
   D84       -0.24296   0.00000  -0.00006  -0.00008  -0.00015  -0.24310
   D85        2.87816   0.00001  -0.00001   0.00000  -0.00001   2.87815
   D86       -2.36278  -0.00001  -0.00014  -0.00010  -0.00024  -2.36302
   D87        0.75834   0.00000  -0.00009  -0.00002  -0.00011   0.75823
   D88        1.89460   0.00000  -0.00005  -0.00013  -0.00018   1.89442
   D89       -1.26747   0.00001   0.00000  -0.00005  -0.00005  -1.26752
   D90        3.11798   0.00000   0.00018   0.00019   0.00037   3.11835
   D91        0.01374   0.00001   0.00019   0.00026   0.00045   0.01418
   D92       -0.00573   0.00000   0.00014   0.00012   0.00026  -0.00547
   D93       -3.10997   0.00000   0.00014   0.00019   0.00033  -3.10964
   D94       -3.11700   0.00000  -0.00011  -0.00019  -0.00030  -3.11730
   D95       -0.01483  -0.00001   0.00036  -0.00030   0.00006  -0.01477
   D96        0.00910   0.00000  -0.00007  -0.00013  -0.00019   0.00891
   D97        3.11128   0.00000   0.00040  -0.00024   0.00016   3.11144
   D98        0.00028   0.00000  -0.00016  -0.00008  -0.00024   0.00004
   D99       -2.92081  -0.00001   0.00110  -0.00048   0.00062  -2.92019
   D100       3.10795   0.00000  -0.00016  -0.00014  -0.00030   3.10765
   D101       0.18687  -0.00002   0.00110  -0.00055   0.00055   0.18742
   D102      -0.00938   0.00000  -0.00003   0.00008   0.00005  -0.00932
   D103       3.07990   0.00000   0.00064   0.00000   0.00064   3.08053
   D104      -3.11152   0.00000  -0.00050   0.00020  -0.00030  -3.11182
   D105      -0.02224   0.00000   0.00017   0.00012   0.00028  -0.02196
   D106       0.00557   0.00000   0.00012   0.00000   0.00011   0.00568
   D107       2.92761   0.00000  -0.00119   0.00040  -0.00079   2.92682
   D108      -3.08424   0.00000  -0.00054   0.00007  -0.00046  -3.08470
   D109      -0.16220   0.00000  -0.00184   0.00048  -0.00136  -0.16356
   D110      -0.50931   0.00001   0.00032  -0.00037  -0.00005  -0.50936
   D111      -2.07390   0.00002   0.00007  -0.00001   0.00006  -2.07385
   D112       1.15819  -0.00002  -0.00046  -0.00007  -0.00052   1.15767
   D113       2.76888   0.00002   0.00010  -0.00005   0.00005   2.76893
   D114       2.89244   0.00000   0.00184  -0.00084   0.00100   2.89344
   D115       1.32785   0.00001   0.00158  -0.00048   0.00110   1.32895
   D116      -1.72325  -0.00002   0.00106  -0.00054   0.00052  -1.72272
   D117      -0.11256   0.00001   0.00162  -0.00052   0.00110  -0.11146
   D118      -1.05268   0.00001   0.00026   0.00003   0.00029  -1.05239
   D119       3.10540   0.00001   0.00017   0.00010   0.00027   3.10567
   D120       1.08238   0.00000   0.00020   0.00002   0.00022   1.08260
   D121       1.05525   0.00000   0.00019   0.00002   0.00021   1.05546
   D122      -1.06986   0.00000   0.00010   0.00009   0.00019  -1.06967
   D123      -3.09288  -0.00001   0.00013   0.00001   0.00014  -3.09274
   D124      -3.13432   0.00000   0.00020   0.00002   0.00022  -3.13411
   D125       1.02376   0.00000   0.00011   0.00009   0.00020   1.02395
   D126      -0.99927   0.00000   0.00014   0.00001   0.00015  -0.99912
   D127       0.47396   0.00000   0.00040  -0.00117  -0.00077   0.47318
   D128      -2.66668  -0.00001  -0.00018  -0.00068  -0.00086  -2.66755
   D129       2.59693   0.00001   0.00050  -0.00121  -0.00071   2.59622
   D130      -0.54372   0.00000  -0.00008  -0.00071  -0.00080  -0.54451
   D131      -1.65373   0.00000   0.00040  -0.00116  -0.00076  -1.65449
   D132       1.48881   0.00000  -0.00018  -0.00066  -0.00085   1.48796
   D133      -3.13322  -0.00001  -0.00051   0.00008  -0.00042  -3.13364
   D134       0.00004  -0.00001   0.00014  -0.00008   0.00006   0.00010
   D135       0.00755   0.00000   0.00000  -0.00035  -0.00035   0.00720
   D136       3.14081   0.00000   0.00065  -0.00051   0.00014   3.14095
   D137       3.13310   0.00001   0.00037   0.00001   0.00038   3.13347
   D138       0.01430  -0.00001   0.00029  -0.00046  -0.00017   0.01413
   D139      -0.00776   0.00001  -0.00008   0.00039   0.00031  -0.00746
   D140      -3.12656  -0.00001  -0.00016  -0.00008  -0.00024  -3.12680
   D141      -0.00461   0.00000   0.00008   0.00018   0.00026  -0.00435
   D142       3.05597  -0.00001  -0.00132   0.00000  -0.00131   3.05466
   D143      -3.13861   0.00000  -0.00051   0.00033  -0.00018  -3.13879
   D144      -0.07802  -0.00001  -0.00191   0.00015  -0.00176  -0.07978
   D145       0.00524  -0.00001   0.00014  -0.00030  -0.00016   0.00509
   D146      -3.10779  -0.00003  -0.00037  -0.00053  -0.00089  -3.10868
   D147       3.12405   0.00001   0.00022   0.00017   0.00039   3.12444
   D148       0.01102  -0.00001  -0.00029  -0.00006  -0.00035   0.01067
   D149      -0.00043   0.00001  -0.00013   0.00007  -0.00006  -0.00049
   D150      -3.06633   0.00001   0.00118   0.00023   0.00141  -3.06492
   D151       3.11282   0.00002   0.00036   0.00030   0.00067   3.11348
   D152       0.04692   0.00003   0.00167   0.00046   0.00214   0.04905
   D153      -1.51679  -0.00002  -0.00064  -0.00067  -0.00132  -1.51811
   D154       0.18195  -0.00001  -0.00084  -0.00078  -0.00162   0.18034
   D155       1.66828  -0.00001  -0.00052  -0.00058  -0.00110   1.66718
   D156      -3.12251   0.00001  -0.00057  -0.00071  -0.00128  -3.12379
   D157       1.53160  -0.00002  -0.00225  -0.00087  -0.00312   1.52848
   D158      -3.05284  -0.00001  -0.00244  -0.00098  -0.00342  -3.05626
   D159      -1.56651  -0.00002  -0.00212  -0.00078  -0.00290  -1.56941
   D160      -0.07411   0.00000  -0.00218  -0.00091  -0.00309  -0.07720
   D161      -0.00260   0.00000  -0.00130   0.00098  -0.00033  -0.00292
   D162      -2.53963   0.00004   0.00052   0.00051   0.00101  -2.53863
   D163       1.73904   0.00001  -0.00174   0.00214   0.00042   1.73945
   D164       0.04058   0.00000  -0.00156   0.00221   0.00066   0.04124
   D165      -1.45819   0.00001  -0.00187   0.00200   0.00013  -1.45806
   D166      -2.94747  -0.00001  -0.00177   0.00215   0.00039  -2.94708
   D167      -0.63533   0.00004   0.00121   0.00160   0.00282  -0.63251
   D168      -2.33378   0.00003   0.00139   0.00167   0.00306  -2.33072
   D169       2.45064   0.00004   0.00107   0.00146   0.00253   2.45317
   D170       0.96136   0.00002   0.00117   0.00161   0.00279   0.96414
   D171       0.82825  -0.00002  -0.00199  -0.00032  -0.00231   0.82594
   D172      -2.32764   0.00000  -0.00147  -0.00063  -0.00211  -2.32975
   D173       0.08927   0.00000   0.00113  -0.00052   0.00061   0.08988
   D174      -3.10644   0.00000   0.00002  -0.00013  -0.00012  -3.10656
   D175      -3.03872  -0.00001   0.00064  -0.00022   0.00042  -3.03830
   D176       0.04876  -0.00001  -0.00047   0.00016  -0.00031   0.04845
   D177      -1.13204  -0.00002  -0.00227  -0.00030  -0.00257  -1.13461
   D178       0.91236  -0.00002  -0.00217  -0.00029  -0.00246   0.90989
   D179       3.03900  -0.00001  -0.00214  -0.00031  -0.00245   3.03655
   D180       1.99596  -0.00001  -0.00179  -0.00060  -0.00238   1.99357
   D181      -2.24283   0.00000  -0.00168  -0.00059  -0.00227  -2.24511
   D182      -0.11619   0.00000  -0.00165  -0.00061  -0.00226  -0.11844
   D183       3.09716   0.00000   0.00161   0.00107   0.00267   3.09984
   D184       1.41569   0.00002   0.00168   0.00101   0.00269   1.41838
   D185      -1.64029  -0.00001   0.00194   0.00119   0.00312  -1.63717
   D186      -0.16739   0.00003   0.00140   0.00113   0.00253  -0.16486
   D187      -1.53184   0.00000   0.00141   0.00053   0.00194  -1.52990
   D188       0.49447   0.00001   0.00129   0.00048   0.00176   0.49624
   D189       2.57480   0.00001   0.00128   0.00057   0.00186   2.57666
   D190       1.66373  -0.00001   0.00252   0.00015   0.00267   1.66639
   D191      -2.59314   0.00000   0.00239   0.00010   0.00249  -2.59065
   D192      -0.51281   0.00000   0.00239   0.00019   0.00258  -0.51023
   D193       0.87005   0.00000   0.00035   0.00000   0.00034   0.87040
   D194      -2.31094   0.00000  -0.00032  -0.00009  -0.00041  -2.31134
   D195      -1.20387   0.00001   0.00023  -0.00001   0.00022  -1.20365
   D196       1.89833   0.00000  -0.00043  -0.00010  -0.00053   1.89780
   D197       3.02542   0.00000   0.00033  -0.00004   0.00029   3.02570
   D198      -0.15557  -0.00001  -0.00034  -0.00013  -0.00046  -0.15604
   D199       0.88359  -0.00005  -0.00148   0.00005  -0.00143   0.88216
   D200      -2.21645  -0.00005  -0.00079   0.00015  -0.00064  -2.21709
   D201       0.00071   0.00000   0.00147   0.00021   0.00169   0.00240
   D202      -2.93957  -0.00001   0.00059  -0.00015   0.00044  -2.93913
   D203       3.10234   0.00000   0.00080   0.00012   0.00092   3.10326
   D204       0.16205  -0.00002  -0.00009  -0.00024  -0.00033   0.16173
   D205       2.16190   0.00000  -0.00008  -0.00046  -0.00053   2.16136
   D206      -2.56951  -0.00001   0.00021  -0.00082  -0.00061  -2.57011
   D207       0.49517   0.00002   0.00076  -0.00074   0.00002   0.49519
   D208      -1.12148   0.00000   0.00012  -0.00079  -0.00067  -1.12214
   D209      -2.42597  -0.00001  -0.00312  -0.00107  -0.00419  -2.43016
   D210      -0.33258  -0.00001  -0.00317  -0.00107  -0.00425  -0.33682
   D211       1.74091  -0.00001  -0.00294  -0.00099  -0.00393   1.73698
   D212       0.91496  -0.00002  -0.00400  -0.00143  -0.00543   0.90953
   D213       3.00835  -0.00002  -0.00405  -0.00143  -0.00548   3.00287
   D214      -1.20135  -0.00002  -0.00382  -0.00135  -0.00517  -1.20652
         Item               Value     Threshold  Converged?
 Maximum Force            0.000110     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.014127     0.001800     NO 
 RMS     Displacement     0.002677     0.001200     NO 
 Predicted change in Energy=-1.818109D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.131512   -2.730616   -3.364773
      2          6           0       -3.386531   -1.382085   -3.545504
      3          6           0       -2.130099   -1.265175   -2.726277
      4          6           0       -1.724855   -0.351810   -1.762521
      5          7           0       -1.063500   -2.170423   -2.835693
      6          6           0       -0.073881   -1.786785   -1.958898
      7          7           0       -0.443386   -0.685370   -1.292784
      8          6           0       -5.233794   -0.762401   -0.109866
      9          6           0       -5.850405    0.288409    0.838504
     10          6           0       -5.155265    1.670300    0.739869
     11          6           0       -3.683409    1.560444    1.112955
     12          8           0       -3.308024    1.052157    2.209845
     13          8           0       -2.804750    1.988079    0.183356
     14          6           0       -2.248038   -3.808032    3.286278
     15          6           0       -0.822571   -3.575219    3.833429
     16          6           0       -0.046179   -2.537410    3.064312
     17          6           0       -0.244225   -1.927720    1.834752
     18          7           0        1.129908   -1.954268    3.566128
     19          6           0        1.593166   -1.028252    2.663639
     20          7           0        0.778995   -0.995133    1.599863
     21          6           0        4.644935   -4.051515   -1.277200
     22          6           0        5.123287   -2.658589   -1.741251
     23          6           0        4.098190   -1.585440   -1.489747
     24          6           0        3.085252   -1.469486   -0.549130
     25          7           0        4.008427   -0.415450   -2.257840
     26          6           0        2.969696    0.350533   -1.783879
     27          7           0        2.393692   -0.267817   -0.746285
     28          1           0       -5.049901   -2.740479   -3.963412
     29          1           0       -4.404893   -2.887811   -2.315413
     30          1           0       -3.519072   -3.583183   -3.689440
     31          1           0       -4.050988   -0.559463   -3.259736
     32          1           0       -3.155143   -1.237281   -4.611811
     33          1           0       -2.266093    0.494145   -1.368420
     34          1           0       -1.035287   -2.976262   -3.446352
     35          1           0        0.858664   -2.313519   -1.843509
     36          1           0       -4.177527   -0.938579    0.128268
     37          1           0       -5.299325   -0.431771   -1.156065
     38          1           0       -5.764485   -1.720168   -0.025353
     39          1           0       -6.918005    0.412708    0.609528
     40          1           0       -5.776870   -0.063493    1.875031
     41          1           0       -5.240144    2.082708   -0.271471
     42          1           0       -5.638659    2.367633    1.437721
     43          1           0       -2.835159   -2.882750    3.310720
     44          1           0       -2.765838   -4.559384    3.892782
     45          1           0       -2.222944   -4.173214    2.251735
     46          1           0       -0.892232   -3.262096    4.885976
     47          1           0       -0.272258   -4.528599    3.829055
     48          1           0       -1.046811   -2.064984    1.131064
     49          1           0        1.547730   -2.157890    4.465216
     50          1           0        2.447738   -0.387506    2.804386
     51          1           0        4.434140   -4.062069   -0.200840
     52          1           0        3.734998   -4.354980   -1.808612
     53          1           0        5.418709   -4.803297   -1.469197
     54          1           0        5.359710   -2.695296   -2.814705
     55          1           0        6.062456   -2.408428   -1.226132
     56          1           0        2.807763   -2.153748    0.233381
     57          1           0        4.598653   -0.182295   -3.046216
     58          1           0        2.646950    1.290678   -2.197137
     59          8           0       -0.676572    1.257386    1.051274
     60          1           0       -0.990645    0.865367    1.892721
     61          1           0       -1.697710    1.675045    0.541863
     62          6           0        3.081309    2.688323    1.328477
     63          8           0        2.489318    1.606154    1.605803
     64          7           0        2.401252    3.782636    0.856783
     65          6           0        0.940394    3.813530    0.746139
     66          6           0        0.418834    3.263944   -0.586870
     67          8           0        0.818854    2.132566   -1.032428
     68          7           0       -0.506490    4.003654   -1.230472
     69          1           0        0.506773    3.150521    1.505204
     70          1           0        0.589371    4.836522    0.920254
     71          1           0        2.923091    4.617500    0.619451
     72          1           0       -0.802949    4.875355   -0.803950
     73          6           0       -1.290226    3.520191   -2.382339
     74          1           0       -1.380147    4.314652   -3.130250
     75          1           0       -0.776318    2.661849   -2.818612
     76          1           0       -2.281518    3.205802   -2.036628
     77          6           0        4.579677    2.848892    1.517725
     78          1           0        4.815701    2.778269    2.586036
     79          1           0        5.096610    2.026455    1.012503
     80          1           0        4.964618    3.801330    1.138531
     81         27           0        0.789698    0.399714    0.168304
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009045      0.0742854      0.0674944
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.1400738566 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34244 LenP2D=  125248.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000077    0.000096    0.000096 Ang=   0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44095607     A.U. after   44 cycles
            NFock= 44  Conv=0.47D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7603 S= 0.5051
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7603,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34244 LenP2D=  125248.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000017606   -0.000013527   -0.000002386
      3        6          -0.000012452   -0.000014003   -0.000014859
      4        6          -0.000023187    0.000046514    0.000039807
      5        7          -0.000002514   -0.000016153   -0.000002149
      6        6           0.000037458    0.000029487   -0.000025802
      7        7          -0.000010562   -0.000098726    0.000028632
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000134   -0.000093280   -0.000038167
     10        6          -0.000068244    0.000113213    0.000012018
     11        6           0.000093745   -0.000054700   -0.000034184
     12        8          -0.000055433    0.000044408    0.000041389
     13        8           0.000020959    0.000078235   -0.000033133
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000010773    0.000013340   -0.000033289
     16        6          -0.000132653   -0.000036770    0.000086978
     17        6           0.000033561    0.000061239   -0.000001226
     18        7           0.000115958   -0.000017255   -0.000002035
     19        6          -0.000009379    0.000077276   -0.000027704
     20        7          -0.000020374   -0.000091802   -0.000021115
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000022716   -0.000006219    0.000021559
     23        6          -0.000069815    0.000085867   -0.000067850
     24        6           0.000108493   -0.000019062   -0.000016360
     25        7          -0.000040988   -0.000079346    0.000020659
     26        6           0.000018545    0.000021073    0.000079776
     27        7          -0.000042635    0.000048579    0.000032103
     28        1          -0.000001159   -0.000005037    0.000000921
     29        1           0.000001625   -0.000001712    0.000006260
     30        1           0.000004609   -0.000008030   -0.000001248
     31        1          -0.000000303    0.000000849    0.000006412
     32        1          -0.000004206    0.000006527    0.000003495
     33        1           0.000017040   -0.000008955   -0.000013180
     34        1           0.000007047   -0.000001153   -0.000002468
     35        1          -0.000004968    0.000009132    0.000001385
     36        1           0.000003775   -0.000004392   -0.000015758
     37        1          -0.000003178   -0.000002223   -0.000005220
     38        1           0.000006181   -0.000001700    0.000003008
     39        1           0.000000608    0.000011841   -0.000002902
     40        1          -0.000002471    0.000017096    0.000007446
     41        1           0.000003515   -0.000017329    0.000006401
     42        1           0.000019467   -0.000039111    0.000006807
     43        1          -0.000005853   -0.000003487    0.000004725
     44        1          -0.000005053   -0.000001405    0.000002269
     45        1          -0.000001716   -0.000002900    0.000002258
     46        1           0.000001346   -0.000001815    0.000002424
     47        1           0.000004268   -0.000004810    0.000003477
     48        1          -0.000004229   -0.000007220   -0.000004958
     49        1          -0.000012927    0.000000487   -0.000004592
     50        1          -0.000003108   -0.000020713   -0.000000069
     51        1          -0.000001557    0.000000125   -0.000001408
     52        1          -0.000000671    0.000001616    0.000000122
     53        1          -0.000003513    0.000005366   -0.000002673
     54        1          -0.000002281   -0.000006069   -0.000003985
     55        1          -0.000005889    0.000003473   -0.000000384
     56        1          -0.000007609    0.000004596    0.000013564
     57        1           0.000013164   -0.000004296   -0.000016172
     58        1           0.000007099   -0.000018310   -0.000019061
     59        8           0.000051222    0.000106614   -0.000105612
     60        1           0.000007511   -0.000086350   -0.000007217
     61        1          -0.000077010   -0.000031310    0.000072274
     62        6          -0.000060656   -0.000032488    0.000030183
     63        8          -0.000000396    0.000080445   -0.000001039
     64        7          -0.000003120    0.000010613   -0.000018390
     65        6          -0.000016683   -0.000007921   -0.000036127
     66        6           0.000063818    0.000071362   -0.000029348
     67        8          -0.000058684   -0.000057242    0.000124292
     68        7          -0.000021313   -0.000034655    0.000034598
     69        1           0.000011711   -0.000014422   -0.000000634
     70        1          -0.000003022    0.000000884   -0.000000008
     71        1           0.000009389    0.000004820    0.000014484
     72        1           0.000012054    0.000001757    0.000003461
     73        6           0.000030463   -0.000003995   -0.000023401
     74        1          -0.000010204   -0.000001232   -0.000005077
     75        1           0.000000690    0.000001619    0.000005179
     76        1          -0.000006656    0.000013775    0.000005956
     77        6           0.000023642    0.000006464    0.000002498
     78        1          -0.000003991   -0.000011022   -0.000006301
     79        1          -0.000006789    0.000002184   -0.000007168
     80        1          -0.000000339    0.000001198    0.000008896
     81       27           0.000035177   -0.000044769   -0.000104907
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000132653 RMS     0.000035536

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000071968 RMS     0.000016871
 Search for a local minimum.
 Step number  30 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30
 DE= -3.42D-06 DEPred=-1.82D-06 R= 1.88D+00
 TightC=F SS=  1.41D+00  RLast= 2.44D-02 DXNew= 1.0693D+00 7.3157D-02
 Trust test= 1.88D+00 RLast= 2.44D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00090   0.00183   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00252   0.00280   0.00340   0.00359
     Eigenvalues ---    0.00456   0.00527   0.00534   0.00580   0.00762
     Eigenvalues ---    0.00774   0.00850   0.01113   0.01224   0.01284
     Eigenvalues ---    0.01362   0.01383   0.01446   0.01525   0.01595
     Eigenvalues ---    0.01683   0.01773   0.01785   0.01834   0.01841
     Eigenvalues ---    0.01890   0.01926   0.01975   0.02033   0.02104
     Eigenvalues ---    0.02166   0.02213   0.02250   0.02265   0.02280
     Eigenvalues ---    0.02327   0.02442   0.02554   0.02630   0.02979
     Eigenvalues ---    0.03069   0.03243   0.03595   0.03797   0.03902
     Eigenvalues ---    0.04025   0.04140   0.04230   0.04358   0.04732
     Eigenvalues ---    0.04913   0.05167   0.05310   0.05353   0.05381
     Eigenvalues ---    0.05385   0.05392   0.05403   0.05429   0.05485
     Eigenvalues ---    0.05508   0.05509   0.05535   0.05559   0.05806
     Eigenvalues ---    0.06132   0.06717   0.06871   0.06899   0.06957
     Eigenvalues ---    0.07399   0.07468   0.07615   0.07722   0.07878
     Eigenvalues ---    0.08203   0.08311   0.08475   0.09087   0.09331
     Eigenvalues ---    0.09362   0.09506   0.09607   0.10014   0.10334
     Eigenvalues ---    0.10728   0.11203   0.11943   0.12224   0.12634
     Eigenvalues ---    0.12785   0.12979   0.13035   0.13107   0.14011
     Eigenvalues ---    0.15055   0.15673   0.15830   0.15965   0.15966
     Eigenvalues ---    0.15984   0.15986   0.15989   0.15991   0.15994
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16006   0.16007   0.16009   0.16022
     Eigenvalues ---    0.16038   0.16053   0.16113   0.16116   0.16179
     Eigenvalues ---    0.16403   0.16919   0.17327   0.20251   0.20859
     Eigenvalues ---    0.21448   0.21730   0.21750   0.22241   0.22468
     Eigenvalues ---    0.22712   0.22808   0.22922   0.23066   0.23543
     Eigenvalues ---    0.23550   0.24001   0.24219   0.24468   0.24640
     Eigenvalues ---    0.24756   0.25015   0.25033   0.26511   0.27330
     Eigenvalues ---    0.27776   0.28013   0.28043   0.28166   0.28214
     Eigenvalues ---    0.29498   0.30381   0.30839   0.31454   0.31597
     Eigenvalues ---    0.31739   0.33595   0.33628   0.33642   0.33686
     Eigenvalues ---    0.33695   0.33756   0.33760   0.33773   0.33804
     Eigenvalues ---    0.33864   0.33981   0.33982   0.34014   0.34024
     Eigenvalues ---    0.34043   0.34058   0.34081   0.34095   0.34101
     Eigenvalues ---    0.34135   0.34165   0.34173   0.34176   0.34218
     Eigenvalues ---    0.34232   0.34247   0.34260   0.34290   0.34329
     Eigenvalues ---    0.34603   0.35149   0.35340   0.36040   0.36298
     Eigenvalues ---    0.36313   0.36339   0.36364   0.36378   0.39180
     Eigenvalues ---    0.39521   0.39740   0.42451   0.42614   0.42713
     Eigenvalues ---    0.45132   0.45162   0.45366   0.45492   0.45594
     Eigenvalues ---    0.45607   0.45702   0.46119   0.48685   0.48928
     Eigenvalues ---    0.49039   0.49073   0.49741   0.54846   0.55013
     Eigenvalues ---    0.55419   0.55779   0.55947   0.71480   0.71539
     Eigenvalues ---    0.750071000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-3.98315019D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.21084    0.24461   -0.59132   -0.10742    0.24328
 Iteration  1 RMS(Cart)=  0.00249205 RMS(Int)=  0.00000317
 Iteration  2 RMS(Cart)=  0.00000350 RMS(Int)=  0.00000259
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000259
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00003   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00003   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00000   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00002   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00004   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00003   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834  -0.00001   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00000   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00001   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00000   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93133   0.00002  -0.00002   0.00004   0.00002   2.93135
    R2        2.07173   0.00000  -0.00002   0.00001  -0.00001   2.07172
    R3        2.07061  -0.00001   0.00002  -0.00002   0.00001   2.07062
    R4        2.07643   0.00000   0.00001   0.00000   0.00000   2.07644
    R5        2.84303   0.00001   0.00006  -0.00002   0.00004   2.84308
    R6        2.06998   0.00000   0.00000   0.00000   0.00000   2.06998
    R7        2.08000   0.00000   0.00002   0.00000   0.00002   2.08002
    R8        2.62344  -0.00001   0.00008  -0.00001   0.00007   2.62351
    R9        2.65174   0.00001  -0.00011   0.00002  -0.00010   2.65164
   R10        2.65510   0.00001  -0.00010   0.00000  -0.00010   2.65500
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   A153       3.16840   0.00001   0.00079  -0.00044   0.00036   3.16875
   A154       3.19994   0.00001  -0.00004  -0.00001  -0.00004   3.19989
   A155       3.30544  -0.00003  -0.00033  -0.00037  -0.00070   3.30474
   A156       3.22064  -0.00002  -0.00045   0.00002  -0.00042   3.22022
   A157       3.30886   0.00002   0.00003  -0.00099  -0.00095   3.30791
   A158       3.00490  -0.00001  -0.00020  -0.00039  -0.00059   3.00430
   A159       3.04013   0.00003  -0.00017   0.00022   0.00006   3.04019
   A160       3.23157  -0.00003   0.00025  -0.00002   0.00022   3.23179
    D1        3.11261   0.00000  -0.00014   0.00006  -0.00008   3.11253
    D2        1.00609   0.00000  -0.00011   0.00000  -0.00011   1.00597
    D3       -1.01777   0.00000  -0.00004   0.00001  -0.00003  -1.01780
    D4        1.02114   0.00000  -0.00014   0.00004  -0.00010   1.02103
    D5       -1.08539   0.00000  -0.00010  -0.00003  -0.00013  -1.08552
    D6       -3.10924   0.00000  -0.00004  -0.00002  -0.00005  -3.10929
    D7       -1.08628   0.00000  -0.00018   0.00004  -0.00014  -1.08642
    D8        3.09038   0.00000  -0.00014  -0.00002  -0.00016   3.09022
    D9        1.06653   0.00000  -0.00008  -0.00001  -0.00009   1.06644
   D10       -2.12972   0.00000  -0.00243   0.00019  -0.00225  -2.13197
   D11        1.01334   0.00000  -0.00192   0.00017  -0.00176   1.01158
   D12       -0.00851   0.00000  -0.00237   0.00022  -0.00215  -0.01066
   D13        3.13454   0.00001  -0.00186   0.00020  -0.00165   3.13289
   D14        2.00849   0.00000  -0.00250   0.00025  -0.00225   2.00624
   D15       -1.13165   0.00001  -0.00199   0.00023  -0.00175  -1.13340
   D16       -3.13938   0.00001   0.00048   0.00003   0.00051  -3.13888
   D17        0.02614   0.00000   0.00073   0.00001   0.00074   0.02689
   D18        0.00094   0.00000   0.00004   0.00004   0.00008   0.00102
   D19       -3.11672   0.00000   0.00029   0.00003   0.00032  -3.11641
   D20        3.14046   0.00000  -0.00039   0.00029  -0.00011   3.14035
   D21       -0.01621   0.00000  -0.00067   0.00006  -0.00061  -0.01682
   D22       -0.00001   0.00000   0.00000   0.00027   0.00027   0.00025
   D23        3.12650   0.00000  -0.00028   0.00005  -0.00023   3.12627
   D24       -0.00153  -0.00001  -0.00005  -0.00035  -0.00040  -0.00193
   D25        3.09386   0.00000   0.00084   0.00005   0.00089   3.09474
   D26        3.11812   0.00000  -0.00028  -0.00033  -0.00062   3.11751
   D27       -0.06968   0.00001   0.00061   0.00007   0.00068  -0.06900
   D28       -0.00096   0.00000  -0.00003  -0.00051  -0.00054  -0.00151
   D29       -3.14110   0.00000  -0.00004  -0.00026  -0.00029  -3.14139
   D30       -3.12742   0.00000   0.00024  -0.00028  -0.00004  -3.12746
   D31        0.01564   0.00000   0.00024  -0.00003   0.00021   0.01585
   D32        0.00151   0.00001   0.00005   0.00052   0.00058   0.00208
   D33       -3.09536   0.00000  -0.00088   0.00012  -0.00075  -3.09611
   D34       -3.14158   0.00001   0.00006   0.00026   0.00032  -3.14127
   D35        0.04473   0.00000  -0.00087  -0.00014  -0.00101   0.04372
   D36        1.99447   0.00001   0.00127   0.00040   0.00167   1.99614
   D37       -2.61864   0.00000   0.00133   0.00032   0.00166  -2.61698
   D38        0.43298   0.00003   0.00109   0.00035   0.00144   0.43442
   D39       -1.04566  -0.00002   0.00143   0.00018   0.00161  -1.04405
   D40       -1.20166   0.00002   0.00236   0.00088   0.00324  -1.19842
   D41        0.46842   0.00001   0.00243   0.00080   0.00323   0.47165
   D42       -2.76315   0.00003   0.00218   0.00082   0.00301  -2.76014
   D43        2.04139  -0.00001   0.00253   0.00066   0.00318   2.04458
   D44        1.06701   0.00000  -0.00025   0.00011  -0.00014   1.06686
   D45       -3.09662   0.00000  -0.00024   0.00010  -0.00014  -3.09676
   D46       -1.04376   0.00000  -0.00018   0.00006  -0.00012  -1.04388
   D47       -1.03390   0.00000  -0.00021   0.00012  -0.00009  -1.03399
   D48        1.08566   0.00000  -0.00019   0.00011  -0.00009   1.08557
   D49        3.13852   0.00000  -0.00014   0.00007  -0.00006   3.13845
   D50       -3.12235   0.00000  -0.00020   0.00008  -0.00012  -3.12247
   D51       -1.00279   0.00000  -0.00019   0.00007  -0.00012  -1.00291
   D52        1.05006  -0.00001  -0.00013   0.00003  -0.00009   1.04997
   D53       -1.05897   0.00000   0.00010  -0.00003   0.00007  -1.05889
   D54        1.06090   0.00000  -0.00004  -0.00004  -0.00008   1.06082
   D55       -3.14008   0.00000  -0.00006   0.00001  -0.00005  -3.14012
   D56        3.09546   0.00000   0.00010   0.00000   0.00011   3.09557
   D57       -1.06786   0.00001  -0.00003  -0.00002  -0.00005  -1.06791
   D58        1.01435   0.00001  -0.00005   0.00003  -0.00002   1.01433
   D59        1.06334  -0.00001   0.00001  -0.00005  -0.00004   1.06330
   D60       -3.09998  -0.00001  -0.00012  -0.00007  -0.00019  -3.10017
   D61       -1.01777  -0.00001  -0.00014  -0.00002  -0.00016  -1.01793
   D62       -0.94253   0.00000   0.00067  -0.00025   0.00043  -0.94210
   D63        2.15502   0.00000   0.00060  -0.00028   0.00032   2.15534
   D64       -3.08193  -0.00001   0.00070  -0.00023   0.00047  -3.08146
   D65        0.01562  -0.00001   0.00064  -0.00027   0.00037   0.01599
   D66        1.14659   0.00003   0.00094  -0.00016   0.00078   1.14737
   D67       -2.03904   0.00003   0.00087  -0.00020   0.00068  -2.03836
   D68        2.96503   0.00003   0.00129   0.00047   0.00175   2.96678
   D69       -0.12983   0.00003   0.00136   0.00052   0.00187  -0.12796
   D70       -2.98281  -0.00002  -0.00064  -0.00026  -0.00092  -2.98372
   D71        0.11464  -0.00002  -0.00071  -0.00030  -0.00102   0.11362
   D72        0.08674  -0.00002  -0.00116  -0.00098  -0.00213   0.08461
   D73       -0.04394   0.00000   0.00019  -0.00053  -0.00035  -0.04429
   D74        2.35692   0.00004  -0.00140  -0.00028  -0.00169   2.35523
   D75       -1.03485   0.00000   0.00005   0.00003   0.00007  -1.03478
   D76        1.08594   0.00000   0.00008   0.00005   0.00013   1.08608
   D77        3.10648   0.00001   0.00011   0.00007   0.00018   3.10667
   D78       -3.12728   0.00000   0.00001   0.00000   0.00001  -3.12727
   D79       -1.00649   0.00000   0.00005   0.00002   0.00008  -1.00641
   D80        1.01405   0.00001   0.00008   0.00005   0.00013   1.01418
   D81        1.07259   0.00000   0.00000  -0.00001  -0.00001   1.07258
   D82       -3.08980   0.00000   0.00004   0.00001   0.00005  -3.08975
   D83       -1.06926   0.00000   0.00007   0.00004   0.00010  -1.06916
   D84       -0.24310   0.00000  -0.00016  -0.00048  -0.00064  -0.24374
   D85        2.87815   0.00002   0.00010  -0.00008   0.00003   2.87818
   D86       -2.36302   0.00000  -0.00024  -0.00051  -0.00075  -2.36377
   D87        0.75823   0.00001   0.00002  -0.00010  -0.00008   0.75815
   D88        1.89442   0.00000  -0.00018  -0.00053  -0.00071   1.89371
   D89       -1.26752   0.00001   0.00008  -0.00012  -0.00004  -1.26756
   D90        3.11835   0.00000   0.00006   0.00009   0.00015   3.11850
   D91        0.01418   0.00001   0.00038   0.00026   0.00064   0.01482
   D92       -0.00547  -0.00001  -0.00017  -0.00026  -0.00043  -0.00590
   D93       -3.10964   0.00000   0.00015  -0.00009   0.00006  -3.10958
   D94       -3.11730   0.00000  -0.00008  -0.00004  -0.00012  -3.11741
   D95       -0.01477  -0.00001  -0.00002  -0.00031  -0.00033  -0.01511
   D96        0.00891   0.00001   0.00013   0.00026   0.00039   0.00930
   D97        3.11144   0.00000   0.00018  -0.00001   0.00017   3.11161
   D98        0.00004   0.00001   0.00015   0.00017   0.00032   0.00036
   D99       -2.92019  -0.00001   0.00062  -0.00052   0.00010  -2.92009
   D100       3.10765   0.00000  -0.00014   0.00001  -0.00012   3.10752
   D101       0.18742  -0.00002   0.00033  -0.00068  -0.00035   0.18708
   D102      -0.00932  -0.00001  -0.00004  -0.00017  -0.00021  -0.00953
   D103       3.08053  -0.00001   0.00025  -0.00015   0.00009   3.08062
   D104      -3.11182   0.00000  -0.00010   0.00010   0.00001  -3.11181
   D105      -0.02196   0.00000   0.00019   0.00012   0.00031  -0.02166
   D106       0.00568   0.00000  -0.00007   0.00000  -0.00006   0.00562
   D107       2.92682   0.00001  -0.00060   0.00068   0.00008   2.92690
   D108      -3.08470   0.00000  -0.00034  -0.00002  -0.00036  -3.08506
   D109      -0.16356   0.00001  -0.00088   0.00066  -0.00022  -0.16378
   D110      -0.50936   0.00001   0.00052  -0.00015   0.00037  -0.50898
   D111      -2.07385   0.00002   0.00060   0.00019   0.00078  -2.07306
   D112       1.15767   0.00001   0.00017   0.00020   0.00037   1.15804
   D113       2.76893   0.00002   0.00072   0.00025   0.00097   2.76990
   D114       2.89344  -0.00001   0.00112  -0.00095   0.00017   2.89360
   D115       1.32895   0.00001   0.00119  -0.00061   0.00058   1.32953
   D116      -1.72272  -0.00001   0.00077  -0.00060   0.00017  -1.72256
   D117      -0.11146   0.00000   0.00132  -0.00055   0.00076  -0.11070
   D118      -1.05239   0.00000   0.00032   0.00000   0.00032  -1.05207
   D119       3.10567   0.00000   0.00028   0.00005   0.00032   3.10599
   D120       1.08260   0.00000   0.00025   0.00000   0.00026   1.08285
   D121       1.05546   0.00000   0.00024   0.00000   0.00024   1.05569
   D122      -1.06967   0.00000   0.00019   0.00005   0.00024  -1.06943
   D123      -3.09274   0.00000   0.00017   0.00000   0.00017  -3.09257
   D124      -3.13411   0.00000   0.00026   0.00001   0.00027  -3.13384
   D125       1.02395   0.00000   0.00022   0.00006   0.00027   1.02422
   D126      -0.99912   0.00000   0.00019   0.00001   0.00020  -0.99892
   D127       0.47318   0.00000   0.00078  -0.00026   0.00051   0.47370
   D128      -2.66755  -0.00001   0.00027  -0.00027   0.00000  -2.66755
   D129       2.59622   0.00001   0.00087  -0.00030   0.00057   2.59678
   D130      -0.54451   0.00000   0.00036  -0.00031   0.00005  -0.54446
   D131      -1.65449   0.00001   0.00080  -0.00025   0.00055  -1.65394
   D132       1.48796   0.00000   0.00030  -0.00026   0.00004   1.48800
   D133      -3.13364   0.00000  -0.00030   0.00028  -0.00002  -3.13366
   D134       0.00010  -0.00001  -0.00015  -0.00014  -0.00029  -0.00019
   D135       0.00720   0.00001   0.00014   0.00028   0.00042   0.00763
   D136       3.14095   0.00000   0.00028  -0.00013   0.00015   3.14110
   D137       3.13347   0.00000   0.00025  -0.00029  -0.00004   3.13343
   D138       0.01413  -0.00001  -0.00016  -0.00030  -0.00045   0.01368
   D139      -0.00746  -0.00001  -0.00014  -0.00030  -0.00044  -0.00790
   D140      -3.12680  -0.00002  -0.00055  -0.00030  -0.00085  -3.12765
   D141      -0.00435   0.00000  -0.00009  -0.00017  -0.00025  -0.00461
   D142       3.05466   0.00001  -0.00121   0.00031  -0.00090   3.05376
   D143      -3.13879   0.00000  -0.00022   0.00021  -0.00001  -3.13880
   D144      -0.07978   0.00001  -0.00134   0.00069  -0.00065  -0.08043
   D145       0.00509   0.00000   0.00009   0.00021   0.00030   0.00538
   D146      -3.10868  -0.00001  -0.00066  -0.00008  -0.00073  -3.10942
   D147       3.12444   0.00001   0.00050   0.00021   0.00071   3.12515
   D148       0.01067   0.00000  -0.00025  -0.00007  -0.00033   0.01035
   D149      -0.00049   0.00000   0.00000  -0.00003  -0.00003  -0.00052
   D150      -3.06492  -0.00001   0.00104  -0.00049   0.00056  -3.06437
   D151       3.11348   0.00002   0.00074   0.00026   0.00099   3.11448
   D152       0.04905   0.00001   0.00178  -0.00020   0.00158   0.05063
   D153      -1.51811  -0.00003  -0.00120  -0.00085  -0.00205  -1.52017
   D154       0.18034  -0.00002  -0.00137  -0.00103  -0.00239   0.17794
   D155       1.66718  -0.00002  -0.00126  -0.00090  -0.00216   1.66502
   D156      -3.12379   0.00001  -0.00102  -0.00063  -0.00165  -3.12544
   D157       1.52848  -0.00002  -0.00249  -0.00030  -0.00278   1.52569
   D158      -3.05626  -0.00001  -0.00265  -0.00047  -0.00313  -3.05938
   D159      -1.56941  -0.00001  -0.00255  -0.00034  -0.00289  -1.57230
   D160      -0.07720   0.00002  -0.00231  -0.00007  -0.00238  -0.07958
   D161      -0.00292   0.00001  -0.00006   0.00082   0.00075  -0.00217
   D162      -2.53863   0.00005   0.00163   0.00055   0.00216  -2.53646
   D163       1.73945   0.00002  -0.00115   0.00178   0.00064   1.74010
   D164       0.04124   0.00001  -0.00102   0.00193   0.00092   0.04216
   D165      -1.45806   0.00001  -0.00114   0.00179   0.00066  -1.45739
   D166      -2.94708  -0.00002  -0.00132   0.00154   0.00023  -2.94685
   D167      -0.63251   0.00003   0.00108   0.00145   0.00253  -0.62998
   D168      -2.33072   0.00001   0.00121   0.00159   0.00280  -2.32791
   D169       2.45317   0.00002   0.00109   0.00146   0.00255   2.45572
   D170       0.96414  -0.00001   0.00091   0.00121   0.00211   0.96626
   D171       0.82594   0.00000  -0.00071  -0.00056  -0.00127   0.82467
   D172      -2.32975   0.00000  -0.00139   0.00057  -0.00081  -2.33056
   D173       0.08988   0.00000   0.00024   0.00070   0.00094   0.09082
   D174      -3.10656   0.00000  -0.00040   0.00082   0.00042  -3.10613
   D175      -3.03830   0.00000   0.00088  -0.00038   0.00051  -3.03779
   D176       0.04845   0.00000   0.00024  -0.00026  -0.00001   0.04844
   D177      -1.13461  -0.00001  -0.00190  -0.00166  -0.00356  -1.13818
   D178       0.90989  -0.00001  -0.00182  -0.00165  -0.00347   0.90642
   D179       3.03655  -0.00001  -0.00185  -0.00160  -0.00346   3.03310
   D180       1.99357  -0.00001  -0.00255  -0.00057  -0.00312   1.99045
   D181      -2.24511  -0.00001  -0.00246  -0.00057  -0.00303  -2.24814
   D182      -0.11844  -0.00001  -0.00250  -0.00052  -0.00302  -0.12146
   D183       3.09984   0.00000   0.00064  -0.00011   0.00053   3.10037
   D184       1.41838   0.00000   0.00057  -0.00006   0.00051   1.41889
   D185      -1.63717  -0.00002   0.00085  -0.00009   0.00076  -1.63640
   D186      -0.16486   0.00002   0.00050   0.00010   0.00060  -0.16426
   D187      -1.52990  -0.00001   0.00069  -0.00035   0.00034  -1.52956
   D188       0.49624   0.00000   0.00063  -0.00032   0.00031   0.49655
   D189       2.57666   0.00000   0.00061  -0.00027   0.00035   2.57701
   D190       1.66639  -0.00001   0.00133  -0.00047   0.00086   1.66726
   D191      -2.59065  -0.00001   0.00127  -0.00044   0.00083  -2.58982
   D192      -0.51023   0.00000   0.00125  -0.00038   0.00087  -0.50936
   D193       0.87040  -0.00001   0.00055  -0.00031   0.00024   0.87064
   D194      -2.31134  -0.00001   0.00022  -0.00017   0.00005  -2.31129
   D195      -1.20365   0.00000   0.00051  -0.00037   0.00014  -1.20351
   D196       1.89780   0.00000   0.00018  -0.00023  -0.00005   1.89775
   D197       3.02570  -0.00001   0.00057  -0.00039   0.00018   3.02588
   D198      -0.15604  -0.00001   0.00024  -0.00024  -0.00001  -0.15605
   D199       0.88216  -0.00002  -0.00148  -0.00008  -0.00156   0.88060
   D200      -2.21709  -0.00003  -0.00114  -0.00023  -0.00136  -2.21846
   D201       0.00240  -0.00001   0.00093   0.00001   0.00094   0.00334
   D202      -2.93913   0.00000   0.00029  -0.00004   0.00025  -2.93888
   D203       3.10326   0.00000   0.00059   0.00016   0.00076   3.10401
   D204       0.16173   0.00000  -0.00005   0.00012   0.00007   0.16180
   D205       2.16136   0.00002   0.00071   0.00063   0.00134   2.16271
   D206      -2.57011   0.00000   0.00065   0.00031   0.00096  -2.56916
   D207       0.49519   0.00002   0.00109   0.00026   0.00134   0.49653
   D208      -1.12214   0.00001   0.00051   0.00025   0.00076  -1.12139
   D209      -2.43016  -0.00001  -0.00305  -0.00130  -0.00435  -2.43451
   D210      -0.33682  -0.00001  -0.00308  -0.00127  -0.00435  -0.34117
   D211       1.73698  -0.00001  -0.00292  -0.00123  -0.00415   1.73282
   D212       0.90953  -0.00001  -0.00369  -0.00134  -0.00502   0.90451
   D213       3.00287   0.00000  -0.00371  -0.00131  -0.00502   2.99785
   D214      -1.20652  -0.00001  -0.00355  -0.00127  -0.00483  -1.21134
         Item               Value     Threshold  Converged?
 Maximum Force            0.000072     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.011345     0.001800     NO 
 RMS     Displacement     0.002492     0.001200     NO 
 Predicted change in Energy=-1.226051D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.132112   -2.728298   -3.366665
      2          6           0       -3.386107   -1.380194   -3.546450
      3          6           0       -2.130375   -1.263885   -2.726023
      4          6           0       -1.724930   -0.349240   -1.763516
      5          7           0       -1.064813   -2.170595   -2.832742
      6          6           0       -0.075665   -1.786785   -1.955424
      7          7           0       -0.444328   -0.683429   -1.292017
      8          6           0       -5.234455   -0.760309   -0.111642
      9          6           0       -5.851418    0.290241    0.836793
     10          6           0       -5.154995    1.671476    0.739556
     11          6           0       -3.683575    1.560102    1.113978
     12          8           0       -3.309430    1.050571    2.210591
     13          8           0       -2.803989    1.987938    0.185250
     14          6           0       -2.250600   -3.807666    3.284626
     15          6           0       -0.824797   -3.576273    3.831464
     16          6           0       -0.047919   -2.538287    3.063057
     17          6           0       -0.245267   -1.927619    1.833915
     18          7           0        1.128744   -1.956642    3.565360
     19          6           0        1.592710   -1.030157    2.663745
     20          7           0        0.778631   -0.995458    1.599937
     21          6           0        4.643365   -4.052759   -1.277268
     22          6           0        5.120669   -2.660331   -1.743808
     23          6           0        4.095933   -1.587007   -1.491578
     24          6           0        3.085064   -1.469587   -0.548989
     25          7           0        4.004829   -0.417962   -2.261043
     26          6           0        2.966957    0.348626   -1.786245
     27          7           0        2.393016   -0.268224   -0.746609
     28          1           0       -5.049923   -2.737445   -3.966184
     29          1           0       -4.406594   -2.885563   -2.317598
     30          1           0       -3.519896   -3.581173   -3.690956
     31          1           0       -4.050329   -0.557174   -3.261286
     32          1           0       -3.153634   -1.235468   -4.612542
     33          1           0       -2.265492    0.497972   -1.371198
     34          1           0       -1.037044   -2.977692   -3.441755
     35          1           0        0.855975   -2.314656   -1.837952
     36          1           0       -4.178525   -0.937209    0.127474
     37          1           0       -5.298720   -0.428908   -1.157675
     38          1           0       -5.765704   -1.717883   -0.028395
     39          1           0       -6.918682    0.415449    0.606790
     40          1           0       -5.779222   -0.062435    1.873150
     41          1           0       -5.238393    2.084469   -0.271684
     42          1           0       -5.638287    2.369172    1.437136
     43          1           0       -2.837112   -2.882018    3.310033
     44          1           0       -2.768698   -4.559212    3.890634
     45          1           0       -2.226112   -4.171929    2.249741
     46          1           0       -0.893806   -3.264107    4.884335
     47          1           0       -0.275089   -4.529999    3.825917
     48          1           0       -1.047956   -2.063577    1.130099
     49          1           0        1.546361   -2.161387    4.464287
     50          1           0        2.447891   -0.390336    2.804996
     51          1           0        4.434304   -4.062022   -0.200552
     52          1           0        3.732582   -4.357047   -1.806773
     53          1           0        5.416913   -4.804688   -1.469596
     54          1           0        5.355068   -2.698171   -2.817662
     55          1           0        6.060750   -2.409455   -1.230708
     56          1           0        2.809140   -2.152679    0.235080
     57          1           0        4.593881   -0.185667   -3.050545
     58          1           0        2.643925    1.288560   -2.199782
     59          8           0       -0.675247    1.258857    1.052788
     60          1           0       -0.988654    0.866704    1.894386
     61          1           0       -1.698274    1.675679    0.543263
     62          6           0        3.083807    2.685176    1.328988
     63          8           0        2.490701    1.603281    1.604979
     64          7           0        2.405264    3.780670    0.857932
     65          6           0        0.944460    3.813989    0.747381
     66          6           0        0.421852    3.265495   -0.585675
     67          8           0        0.819615    2.133506   -1.031444
     68          7           0       -0.502285    4.006876   -1.229146
     69          1           0        0.509662    3.151572    1.506298
     70          1           0        0.595217    4.837557    0.921692
     71          1           0        2.928338    4.614995    0.621414
     72          1           0       -0.796692    4.879434   -0.802998
     73          6           0       -1.286995    3.524515   -2.380825
     74          1           0       -1.379354    4.320492   -3.126803
     75          1           0       -0.772371    2.667964   -2.819795
     76          1           0       -2.277356    3.207824   -2.034486
     77          6           0        4.582331    2.843880    1.518723
     78          1           0        4.817614    2.775402    2.587352
     79          1           0        5.098298    2.019534    1.015669
     80          1           0        4.968915    3.794885    1.137595
     81         27           0        0.790105    0.400361    0.169329
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1008990      0.0742877      0.0674903
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.0769007291 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125247.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000174   -0.000004    0.000275 Ang=  -0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7603 S= 0.5051
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1899.44095747     A.U. after   18 cycles
            NFock= 18  Conv=0.54D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7603 S= 0.5051
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7603,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125247.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000024080    0.000000178    0.000012170
      3        6          -0.000030383   -0.000071077   -0.000031409
      4        6          -0.000008080    0.000022216    0.000054636
      5        7           0.000008367    0.000042682   -0.000025526
      6        6           0.000009865   -0.000033036    0.000040836
      7        7           0.000018372    0.000003733   -0.000021751
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001629   -0.000062060   -0.000028169
     10        6          -0.000045803    0.000049470    0.000001412
     11        6           0.000061571   -0.000026675   -0.000007554
     12        8          -0.000024734    0.000022636    0.000033840
     13        8          -0.000009788    0.000034543   -0.000000147
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000011559    0.000014171   -0.000015097
     16        6          -0.000065797    0.000018063    0.000060480
     17        6           0.000021690   -0.000002829   -0.000019710
     18        7           0.000082569   -0.000034959   -0.000014797
     19        6          -0.000003507    0.000072590    0.000008514
     20        7          -0.000042154   -0.000036974   -0.000030463
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000021008   -0.000006619    0.000002754
     23        6           0.000010103    0.000020791   -0.000049050
     24        6           0.000048134   -0.000035708    0.000011213
     25        7          -0.000050942   -0.000043018    0.000029269
     26        6           0.000054110    0.000004810    0.000013764
     27        7          -0.000049482    0.000061715    0.000044605
     28        1          -0.000003736   -0.000002992    0.000003168
     29        1           0.000001919   -0.000003178    0.000007772
     30        1           0.000002700   -0.000004484    0.000001045
     31        1          -0.000004649    0.000001084    0.000007096
     32        1          -0.000001618    0.000004761   -0.000000432
     33        1           0.000012032    0.000001357   -0.000012427
     34        1           0.000002191   -0.000001868    0.000000043
     35        1          -0.000004388    0.000003274    0.000004133
     36        1           0.000000693   -0.000006752   -0.000012528
     37        1          -0.000000924   -0.000001760   -0.000006320
     38        1           0.000002048   -0.000006864   -0.000002974
     39        1          -0.000001287    0.000008047   -0.000000471
     40        1          -0.000000511    0.000011488    0.000005023
     41        1          -0.000001155   -0.000007843    0.000001944
     42        1           0.000011921   -0.000018539    0.000002835
     43        1          -0.000003054   -0.000001226    0.000000186
     44        1          -0.000004662   -0.000001200    0.000001720
     45        1          -0.000000190    0.000000337    0.000001529
     46        1          -0.000002639   -0.000001541    0.000003139
     47        1           0.000000677   -0.000002820   -0.000002256
     48        1          -0.000006268   -0.000007250   -0.000009267
     49        1          -0.000014997   -0.000000297   -0.000007014
     50        1          -0.000008627   -0.000024063   -0.000002712
     51        1           0.000003743   -0.000000850   -0.000000439
     52        1           0.000003175   -0.000002009    0.000001341
     53        1          -0.000000499    0.000002308   -0.000001811
     54        1          -0.000001335   -0.000001754   -0.000004398
     55        1          -0.000002175    0.000007042    0.000001756
     56        1          -0.000015254    0.000013866    0.000015865
     57        1           0.000005323    0.000005415   -0.000002911
     58        1          -0.000014484    0.000002081   -0.000002915
     59        8           0.000062106    0.000110916   -0.000136236
     60        1           0.000020536   -0.000063935   -0.000025430
     61        1          -0.000044293   -0.000056146    0.000068588
     62        6          -0.000005944    0.000000885    0.000114099
     63        8          -0.000036783    0.000037632   -0.000053246
     64        7          -0.000005176    0.000001351   -0.000048465
     65        6          -0.000028443    0.000002928   -0.000017838
     66        6           0.000034808    0.000075793   -0.000040656
     67        8          -0.000022787   -0.000020143    0.000120916
     68        7          -0.000023117   -0.000047119    0.000037378
     69        1           0.000010504   -0.000002766   -0.000002163
     70        1          -0.000009174    0.000002746    0.000001401
     71        1           0.000006532    0.000006044    0.000013666
     72        1          -0.000004332    0.000003412   -0.000005569
     73        6           0.000026231   -0.000009985   -0.000018932
     74        1          -0.000003932    0.000000555   -0.000000720
     75        1          -0.000005069    0.000002466    0.000001335
     76        1          -0.000008695    0.000010357   -0.000000012
     77        6           0.000019046    0.000002924   -0.000016826
     78        1           0.000005722   -0.000010125   -0.000007380
     79        1          -0.000013706    0.000002589   -0.000008377
     80        1          -0.000001909   -0.000000523    0.000004174
     81       27           0.000034579   -0.000084445   -0.000064748
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000136236 RMS     0.000029097

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000097367 RMS     0.000015327
 Search for a local minimum.
 Step number  31 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31
 DE= -1.40D-06 DEPred=-1.23D-06 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 2.19D-02 DXNew= 1.0693D+00 6.5804D-02
 Trust test= 1.14D+00 RLast= 2.19D-02 DXMaxT set to 6.36D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00089   0.00163   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00242   0.00265   0.00341   0.00358
     Eigenvalues ---    0.00446   0.00519   0.00532   0.00565   0.00758
     Eigenvalues ---    0.00777   0.00855   0.01123   0.01257   0.01289
     Eigenvalues ---    0.01351   0.01382   0.01436   0.01535   0.01586
     Eigenvalues ---    0.01723   0.01773   0.01782   0.01841   0.01847
     Eigenvalues ---    0.01879   0.01924   0.01973   0.02029   0.02105
     Eigenvalues ---    0.02177   0.02215   0.02249   0.02279   0.02304
     Eigenvalues ---    0.02315   0.02481   0.02548   0.02608   0.02991
     Eigenvalues ---    0.03076   0.03274   0.03599   0.03819   0.03899
     Eigenvalues ---    0.04026   0.04141   0.04242   0.04373   0.04748
     Eigenvalues ---    0.04929   0.05171   0.05299   0.05353   0.05379
     Eigenvalues ---    0.05382   0.05393   0.05403   0.05429   0.05483
     Eigenvalues ---    0.05507   0.05509   0.05536   0.05571   0.05814
     Eigenvalues ---    0.06086   0.06624   0.06866   0.06900   0.06961
     Eigenvalues ---    0.07254   0.07467   0.07566   0.07734   0.07824
     Eigenvalues ---    0.08235   0.08297   0.08545   0.09072   0.09256
     Eigenvalues ---    0.09365   0.09510   0.09608   0.10039   0.10397
     Eigenvalues ---    0.10510   0.10933   0.11837   0.12237   0.12603
     Eigenvalues ---    0.12791   0.12969   0.13023   0.13077   0.14216
     Eigenvalues ---    0.15172   0.15740   0.15837   0.15946   0.15966
     Eigenvalues ---    0.15983   0.15985   0.15989   0.15990   0.15995
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16006   0.16008   0.16010   0.16022
     Eigenvalues ---    0.16042   0.16053   0.16092   0.16119   0.16203
     Eigenvalues ---    0.16298   0.17036   0.17462   0.20326   0.20804
     Eigenvalues ---    0.21136   0.21715   0.21824   0.22218   0.22450
     Eigenvalues ---    0.22627   0.22778   0.22911   0.23076   0.23533
     Eigenvalues ---    0.23561   0.24013   0.24351   0.24435   0.24612
     Eigenvalues ---    0.24743   0.25013   0.25299   0.26774   0.27254
     Eigenvalues ---    0.27730   0.28003   0.28090   0.28187   0.28248
     Eigenvalues ---    0.29491   0.30536   0.31439   0.31546   0.31611
     Eigenvalues ---    0.31980   0.33595   0.33628   0.33643   0.33685
     Eigenvalues ---    0.33695   0.33757   0.33760   0.33770   0.33804
     Eigenvalues ---    0.33866   0.33980   0.33983   0.34014   0.34024
     Eigenvalues ---    0.34043   0.34059   0.34082   0.34094   0.34102
     Eigenvalues ---    0.34129   0.34165   0.34173   0.34175   0.34221
     Eigenvalues ---    0.34233   0.34250   0.34260   0.34292   0.34362
     Eigenvalues ---    0.34603   0.35117   0.35689   0.36066   0.36300
     Eigenvalues ---    0.36316   0.36336   0.36365   0.36421   0.39183
     Eigenvalues ---    0.39515   0.39786   0.42478   0.42593   0.42757
     Eigenvalues ---    0.45140   0.45167   0.45291   0.45492   0.45594
     Eigenvalues ---    0.45607   0.45702   0.45872   0.48731   0.48838
     Eigenvalues ---    0.49046   0.49095   0.49323   0.54842   0.55002
     Eigenvalues ---    0.55467   0.55638   0.56019   0.71390   0.71511
     Eigenvalues ---    0.750271000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-2.94043283D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18789    0.22384   -0.59557   -0.00415    0.18799
 Iteration  1 RMS(Cart)=  0.00202226 RMS(Int)=  0.00000190
 Iteration  2 RMS(Cart)=  0.00000278 RMS(Int)=  0.00000123
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000123
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00001   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00002   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00001   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00003   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00004   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00001   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00001   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00001   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00001   0.00000   0.00000   0.00000   2.81228
    R1        2.93135   0.00001   0.00004   0.00000   0.00005   2.93140
    R2        2.07172   0.00000  -0.00001   0.00001   0.00000   2.07172
    R3        2.07062  -0.00001   0.00000  -0.00001  -0.00001   2.07061
    R4        2.07644   0.00000   0.00000   0.00000   0.00000   2.07643
    R5        2.84308   0.00000   0.00002  -0.00001   0.00001   2.84309
    R6        2.06998   0.00000   0.00000   0.00000   0.00000   2.06998
    R7        2.08002   0.00000   0.00001   0.00000   0.00001   2.08003
    R8        2.62351  -0.00002   0.00004  -0.00004   0.00001   2.62352
    R9        2.65164   0.00003  -0.00005   0.00004  -0.00001   2.65163
   R10        2.65500   0.00002  -0.00003   0.00001  -0.00001   2.65499
   R11        2.03871   0.00000   0.00002  -0.00002   0.00000   2.03870
   R12        2.60166  -0.00001   0.00002  -0.00001   0.00001   2.60167
   R13        1.91140   0.00000   0.00000   0.00000  -0.00001   1.91140
   R14        2.53069   0.00000   0.00003  -0.00001   0.00002   2.53071
   R15        2.03565   0.00000   0.00000   0.00000   0.00000   2.03565
   R16        4.15480   0.00000   0.00015   0.00038   0.00053   4.15533
   R17        2.91767   0.00002   0.00004   0.00004   0.00008   2.91775
   R18        2.07307   0.00000   0.00001   0.00000   0.00001   2.07308
   R19        2.07710  -0.00001   0.00001  -0.00002  -0.00001   2.07710
   R20        2.07535  -0.00001   0.00001  -0.00001  -0.00001   2.07534
   R21        2.92894  -0.00003  -0.00020  -0.00001  -0.00021   2.92872
   R22        2.07666   0.00000  -0.00001   0.00000  -0.00001   2.07665
   R23        2.07322   0.00000  -0.00001   0.00000  -0.00001   2.07321
   R24        2.87690   0.00003   0.00012  -0.00002   0.00010   2.87700
   R25        2.07020   0.00001   0.00004  -0.00001   0.00003   2.07023
   R26        2.07609   0.00000   0.00004   0.00000   0.00003   2.07613
   R27        2.39195  -0.00001   0.00010  -0.00023  -0.00013   2.39183
   R28        2.54886  -0.00003  -0.00021   0.00024   0.00003   2.54888
   R29        4.43977   0.00002  -0.00208   0.00559   0.00351   4.44328
   R30        2.27419  -0.00002   0.00152  -0.00305  -0.00153   2.27266
   R31        2.91869   0.00000  -0.00004   0.00002  -0.00001   2.91867
   R32        2.07136   0.00000   0.00001   0.00000   0.00001   2.07137
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07377   0.00000   0.00000   0.00000   0.00001   2.07378
   R35        2.84804   0.00000   0.00001  -0.00001   0.00000   2.84804
   R36        2.07934   0.00000   0.00000   0.00000  -0.00001   2.07933
   R37        2.08025   0.00000   0.00000  -0.00001   0.00000   2.08025
   R38        2.62029  -0.00002  -0.00008   0.00000  -0.00008   2.62020
   R39        2.65582   0.00005   0.00009   0.00006   0.00015   2.65597
   R40        2.65373  -0.00001   0.00009  -0.00006   0.00003   2.65376
   R41        2.03367   0.00000  -0.00001   0.00000  -0.00001   2.03366
   R42        2.59557  -0.00002  -0.00005   0.00000  -0.00005   2.59552
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91264
   R44        2.53225   0.00000   0.00002   0.00000   0.00002   2.53226
   R45        2.03587   0.00001   0.00001   0.00001   0.00002   2.03589
   R46        3.77713   0.00000  -0.00012  -0.00019  -0.00032   3.77681
   R47        2.91798   0.00001  -0.00002   0.00003   0.00001   2.91799
   R48        2.07277   0.00000   0.00001   0.00000   0.00000   2.07278
   R49        2.07224   0.00000   0.00001  -0.00001   0.00000   2.07224
   R50        2.07075   0.00000   0.00000   0.00000   0.00000   2.07075
   R51        2.84448   0.00001   0.00001   0.00001   0.00002   2.84450
   R52        2.07830   0.00000  -0.00001   0.00000  -0.00002   2.07828
   R53        2.07867   0.00000  -0.00001  -0.00001  -0.00001   2.07865
   R54        2.62129  -0.00002  -0.00008  -0.00001  -0.00009   2.62120
   R55        2.65037   0.00004   0.00009   0.00002   0.00012   2.65048
   R56        2.64646   0.00000   0.00006  -0.00002   0.00004   2.64650
   R57        2.03311   0.00000  -0.00001   0.00000  -0.00001   2.03311
   R58        2.59813  -0.00002  -0.00006   0.00000  -0.00006   2.59806
   R59        1.91251   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52882   0.00002   0.00003   0.00001   0.00004   2.52886
   R61        2.03428   0.00000   0.00001   0.00000   0.00001   2.03429
   R62        3.71045   0.00004   0.00011   0.00028   0.00039   3.71084
   R63        1.85183  -0.00002   0.00003  -0.00010  -0.00007   1.85176
   R64        2.29890   0.00007  -0.00141   0.00288   0.00147   2.30037
   R65        3.61761   0.00000  -0.00009  -0.00009  -0.00018   3.61743
   R66        2.38917   0.00001  -0.00001  -0.00001  -0.00002   2.38915
   R67        2.59273  -0.00001  -0.00002  -0.00001  -0.00002   2.59271
   R68        2.87012   0.00001   0.00004   0.00002   0.00006   2.87018
   R69        4.78072  -0.00004  -0.00050  -0.00069  -0.00120   4.77952
   R70        2.76913   0.00001  -0.00003   0.00003   0.00000   2.76913
   R71        1.91380   0.00000   0.00001   0.00000   0.00000   1.91381
   R72        2.89751   0.00001   0.00004   0.00000   0.00003   2.89754
   R73        2.07337   0.00000  -0.00001   0.00000  -0.00001   2.07335
   R74        2.07013   0.00000   0.00000   0.00000   0.00001   2.07014
   R75        2.41879  -0.00001  -0.00007  -0.00002  -0.00009   2.41870
   R76        2.54779   0.00004   0.00002   0.00007   0.00009   2.54788
   R77        3.98482   0.00002   0.00030  -0.00008   0.00022   3.98505
   R78        1.91752   0.00000  -0.00001   0.00000  -0.00002   1.91751
   R79        2.78682  -0.00002   0.00002  -0.00002   0.00000   2.78682
   R80        2.06888   0.00000  -0.00002   0.00000  -0.00002   2.06886
   R81        2.06250   0.00000   0.00001   0.00000   0.00001   2.06251
   R82        2.07100   0.00001   0.00002   0.00002   0.00004   2.07104
   R83        2.07183   0.00001   0.00002   0.00002   0.00004   2.07187
   R84        2.06908  -0.00001  -0.00003  -0.00002  -0.00005   2.06903
   R85        2.06933   0.00000   0.00001   0.00000   0.00001   2.06934
    A1        1.92462   0.00000  -0.00004   0.00000  -0.00003   1.92459
    A2        1.93496   0.00000   0.00003   0.00000   0.00002   1.93499
    A3        1.95239  -0.00001  -0.00004  -0.00001  -0.00006   1.95233
    A4        1.88878   0.00000   0.00001   0.00001   0.00002   1.88880
    A5        1.87400   0.00000   0.00002   0.00000   0.00002   1.87403
    A6        1.88676   0.00000   0.00002   0.00001   0.00002   1.88678
    A7        1.98820   0.00000   0.00011  -0.00007   0.00004   1.98824
    A8        1.90835   0.00000   0.00005  -0.00001   0.00004   1.90839
    A9        1.90509   0.00000  -0.00011   0.00000  -0.00011   1.90498
   A10        1.88186   0.00001  -0.00003   0.00008   0.00004   1.88190
   A11        1.91955   0.00000  -0.00001   0.00001   0.00000   1.91955
   A12        1.85608   0.00000  -0.00001  -0.00001  -0.00002   1.85606
   A13        2.30873   0.00005  -0.00007   0.00015   0.00008   2.30881
   A14        2.14409  -0.00004   0.00007  -0.00011  -0.00005   2.14404
   A15        1.83037  -0.00001   0.00000  -0.00003  -0.00004   1.83034
   A16        1.92000   0.00001  -0.00001   0.00004   0.00003   1.92003
   A17        2.24357   0.00001   0.00014   0.00004   0.00018   2.24375
   A18        2.11936  -0.00002  -0.00013  -0.00008  -0.00022   2.11914
   A19        1.89335   0.00001   0.00002   0.00001   0.00004   1.89339
   A20        2.19230   0.00000   0.00002  -0.00001   0.00001   2.19231
   A21        2.19742   0.00000  -0.00004   0.00000  -0.00004   2.19738
   A22        1.92578   0.00000  -0.00003   0.00001  -0.00003   1.92576
   A23        2.15826  -0.00001  -0.00001  -0.00002  -0.00003   2.15823
   A24        2.19913   0.00001   0.00004   0.00002   0.00006   2.19919
   A25        1.85527  -0.00001   0.00002  -0.00002   0.00000   1.85526
   A26        2.23644   0.00000   0.00067   0.00010   0.00077   2.23721
   A27        2.19055   0.00001  -0.00067  -0.00009  -0.00077   2.18978
   A28        1.93955  -0.00002  -0.00012  -0.00003  -0.00014   1.93941
   A29        1.93487   0.00000  -0.00002   0.00000  -0.00002   1.93485
   A30        1.93202   0.00000   0.00013  -0.00003   0.00009   1.93211
   A31        1.88844   0.00001   0.00003   0.00001   0.00004   1.88848
   A32        1.88440   0.00001  -0.00001   0.00002   0.00001   1.88441
   A33        1.88257   0.00000  -0.00002   0.00004   0.00002   1.88259
   A34        1.96956  -0.00001  -0.00028   0.00001  -0.00027   1.96929
   A35        1.91457   0.00000   0.00004   0.00001   0.00004   1.91461
   A36        1.91266  -0.00001  -0.00006  -0.00004  -0.00009   1.91257
   A37        1.89834   0.00001   0.00016   0.00001   0.00018   1.89851
   A38        1.89249   0.00001   0.00014   0.00002   0.00016   1.89265
   A39        1.87365   0.00000   0.00001  -0.00001  -0.00001   1.87365
   A40        1.93228   0.00001   0.00011  -0.00005   0.00006   1.93233
   A41        1.93870   0.00000   0.00005   0.00001   0.00006   1.93877
   A42        1.90546   0.00001   0.00031   0.00003   0.00034   1.90580
   A43        1.90518   0.00000  -0.00017   0.00004  -0.00013   1.90505
   A44        1.89175  -0.00001  -0.00011  -0.00003  -0.00013   1.89162
   A45        1.88938  -0.00001  -0.00022   0.00000  -0.00021   1.88916
   A46        2.12730  -0.00001  -0.00014   0.00022   0.00008   2.12738
   A47        2.02388   0.00000   0.00000  -0.00022  -0.00021   2.02367
   A48        2.13113   0.00001   0.00013   0.00000   0.00013   2.13126
   A49        1.77919   0.00002   0.00006  -0.00046  -0.00041   1.77878
   A50        1.88812  -0.00001   0.00010   0.00051   0.00061   1.88873
   A51        1.93824   0.00000   0.00002   0.00000   0.00002   1.93826
   A52        1.92139   0.00001   0.00002   0.00002   0.00004   1.92143
   A53        1.94230   0.00000   0.00000   0.00000  -0.00001   1.94229
   A54        1.88958   0.00000   0.00000  -0.00001  -0.00001   1.88957
   A55        1.89032   0.00000  -0.00005   0.00000  -0.00005   1.89026
   A56        1.88017   0.00000   0.00001  -0.00001   0.00000   1.88017
   A57        1.98070  -0.00003   0.00003  -0.00008  -0.00006   1.98064
   A58        1.90010   0.00001   0.00004   0.00002   0.00006   1.90016
   A59        1.90647   0.00001   0.00000   0.00001   0.00001   1.90648
   A60        1.90159   0.00001  -0.00003   0.00003   0.00000   1.90159
   A61        1.91422   0.00001  -0.00007   0.00003  -0.00005   1.91418
   A62        1.85660   0.00000   0.00004   0.00001   0.00004   1.85665
   A63        2.32117   0.00000   0.00023  -0.00006   0.00017   2.32133
   A64        2.13458   0.00000  -0.00023   0.00006  -0.00017   2.13441
   A65        1.82732  -0.00001   0.00000   0.00000   0.00001   1.82732
   A66        1.91374   0.00001   0.00001   0.00001   0.00002   1.91377
   A67        2.25267  -0.00001   0.00000   0.00000   0.00000   2.25267
   A68        2.11615   0.00000  -0.00002  -0.00001  -0.00003   2.11613
   A69        1.90431  -0.00002  -0.00001  -0.00004  -0.00005   1.90426
   A70        2.18851   0.00000  -0.00003  -0.00001  -0.00004   2.18847
   A71        2.18963   0.00002   0.00003   0.00006   0.00008   2.18971
   A72        1.91068   0.00001   0.00002   0.00002   0.00005   1.91073
   A73        2.19281   0.00000   0.00004   0.00001   0.00006   2.19287
   A74        2.17846  -0.00002  -0.00006  -0.00005  -0.00011   2.17835
   A75        1.86867   0.00000  -0.00003   0.00000  -0.00002   1.86865
   A76        2.19814  -0.00001  -0.00016   0.00003  -0.00014   2.19800
   A77        2.19298   0.00001   0.00023   0.00006   0.00029   2.19327
   A78        1.94241   0.00000   0.00000  -0.00001  -0.00002   1.94239
   A79        1.94021   0.00000   0.00001  -0.00001   0.00000   1.94021
   A80        1.92575   0.00000   0.00006   0.00001   0.00007   1.92582
   A81        1.88952   0.00000  -0.00005   0.00003  -0.00003   1.88949
   A82        1.87658   0.00000   0.00000  -0.00001  -0.00001   1.87657
   A83        1.88721   0.00000  -0.00002   0.00001  -0.00001   1.88719
   A84        1.96269  -0.00001  -0.00003  -0.00005  -0.00009   1.96261
   A85        1.90696   0.00001   0.00005  -0.00001   0.00004   1.90700
   A86        1.90594   0.00000   0.00001   0.00000   0.00001   1.90595
   A87        1.91054   0.00000  -0.00004   0.00001  -0.00003   1.91051
   A88        1.91880   0.00001  -0.00001   0.00005   0.00004   1.91884
   A89        1.85580   0.00000   0.00003   0.00000   0.00003   1.85583
   A90        2.30547  -0.00001   0.00017  -0.00006   0.00011   2.30558
   A91        2.14916   0.00002  -0.00017   0.00008  -0.00009   2.14907
   A92        1.82855  -0.00001   0.00000  -0.00002  -0.00002   1.82854
   A93        1.91436   0.00002   0.00001   0.00004   0.00005   1.91441
   A94        2.25026  -0.00001   0.00002  -0.00004  -0.00003   2.25023
   A95        2.11854  -0.00001  -0.00002   0.00000  -0.00002   2.11852
   A96        1.90110   0.00000   0.00000  -0.00001  -0.00001   1.90109
   A97        2.19137  -0.00001  -0.00001  -0.00002  -0.00003   2.19134
   A98        2.19050   0.00001   0.00003   0.00003   0.00005   2.19055
   A99        1.91245   0.00001   0.00001   0.00002   0.00003   1.91247
   A100       2.19039   0.00001   0.00000   0.00002   0.00002   2.19041
   A101       2.18002  -0.00002   0.00001  -0.00005  -0.00004   2.17998
   A102       1.86828  -0.00001  -0.00001  -0.00003  -0.00004   1.86824
   A103       2.25195   0.00003   0.00007   0.00012   0.00019   2.25214
   A104       2.15986  -0.00001  -0.00011  -0.00004  -0.00015   2.15971
   A105       1.80068   0.00002  -0.00028   0.00035   0.00007   1.80075
   A106       2.05069   0.00008   0.00057  -0.00036   0.00021   2.05090
   A107       2.21939  -0.00010  -0.00102   0.00006  -0.00097   2.21842
   A108       1.98252  -0.00003   0.00087  -0.00137  -0.00050   1.98203
   A109       2.12493  -0.00001   0.00011  -0.00008   0.00004   2.12496
   A110       2.12352   0.00000  -0.00005   0.00003  -0.00002   2.12350
   A111       2.03467   0.00001  -0.00006   0.00004  -0.00003   2.03464
   A112       2.21225  -0.00004  -0.00041  -0.00004  -0.00044   2.21181
   A113       2.13777  -0.00001   0.00014  -0.00004   0.00010   2.13787
   A114       2.07435   0.00000  -0.00010   0.00001  -0.00009   2.07426
   A115       2.06978   0.00001  -0.00004   0.00004   0.00000   2.06978
   A116       1.97930  -0.00002  -0.00013   0.00002  -0.00011   1.97919
   A117       1.90619  -0.00001   0.00001  -0.00001   0.00000   1.90620
   A118       1.90398   0.00002   0.00002   0.00004   0.00006   1.90405
   A119       1.82381   0.00003   0.00016  -0.00010   0.00006   1.82387
   A120       1.94327  -0.00002  -0.00003   0.00000  -0.00002   1.94325
   A121       1.90468   0.00000  -0.00003   0.00004   0.00001   1.90469
   A122       2.10974   0.00004   0.00002   0.00005   0.00007   2.10981
   A123       2.03964  -0.00003   0.00005  -0.00003   0.00002   2.03966
   A124       2.13307   0.00000  -0.00007  -0.00002  -0.00009   2.13298
   A125       2.12260  -0.00010   0.00006  -0.00023  -0.00018   2.12242
   A126       2.06155   0.00000   0.00006  -0.00001   0.00005   2.06160
   A127       2.16228  -0.00001  -0.00012  -0.00003  -0.00015   2.16212
   A128       2.04300   0.00001   0.00010   0.00004   0.00014   2.04314
   A129       1.91687   0.00000  -0.00010   0.00000  -0.00010   1.91677
   A130       1.89642   0.00001   0.00005   0.00004   0.00009   1.89650
   A131       1.90559   0.00000   0.00006   0.00007   0.00013   1.90572
   A132       1.91380   0.00000   0.00002   0.00000   0.00002   1.91382
   A133       1.92751   0.00000  -0.00002  -0.00007  -0.00009   1.92741
   A134       1.90330  -0.00001  -0.00001  -0.00003  -0.00004   1.90326
   A135       1.90390   0.00001   0.00000   0.00009   0.00008   1.90398
   A136       1.90591  -0.00001  -0.00002  -0.00008  -0.00010   1.90581
   A137       1.97750   0.00000  -0.00002  -0.00002  -0.00004   1.97746
   A138       1.87514   0.00000   0.00005   0.00002   0.00007   1.87521
   A139       1.89413   0.00000  -0.00003  -0.00003  -0.00006   1.89407
   A140       1.90454   0.00001   0.00002   0.00004   0.00006   1.90460
   A141       1.69942   0.00002  -0.00008  -0.00012  -0.00020   1.69922
   A142       1.55124  -0.00002  -0.00032  -0.00025  -0.00057   1.55067
   A143       1.66898   0.00003   0.00015   0.00028   0.00044   1.66942
   A144       1.60532  -0.00005  -0.00025  -0.00029  -0.00055   1.60478
   A145       1.67175   0.00001   0.00012   0.00002   0.00014   1.67188
   A146       1.54926  -0.00001   0.00008  -0.00001   0.00007   1.54934
   A147       1.50048  -0.00001  -0.00008   0.00016   0.00008   1.50056
   A148       1.44836   0.00002  -0.00007   0.00005  -0.00002   1.44833
   A149       1.57360   0.00000  -0.00003  -0.00006  -0.00009   1.57352
   A150       1.61023  -0.00003   0.00024  -0.00008   0.00016   1.61039
   A151       1.47557   0.00000  -0.00012   0.00008  -0.00004   1.47553
   A152       1.49365   0.00004   0.00046   0.00026   0.00073   1.49438
   A153       3.16875   0.00000   0.00062  -0.00026   0.00037   3.16912
   A154       3.19989   0.00001  -0.00016   0.00004  -0.00012   3.19977
   A155       3.30474  -0.00003  -0.00033  -0.00041  -0.00075   3.30399
   A156       3.22022   0.00001  -0.00016   0.00003  -0.00013   3.22009
   A157       3.30791   0.00001   0.00050  -0.00095  -0.00045   3.30746
   A158       3.00430   0.00000  -0.00040  -0.00020  -0.00061   3.00370
   A159       3.04019   0.00000  -0.00005   0.00008   0.00003   3.04022
   A160       3.23179   0.00000   0.00018   0.00000   0.00018   3.23196
    D1        3.11253   0.00000   0.00000  -0.00001  -0.00001   3.11252
    D2        1.00597   0.00000  -0.00006  -0.00006  -0.00012   1.00585
    D3       -1.01780   0.00000  -0.00002  -0.00004  -0.00006  -1.01786
    D4        1.02103   0.00000  -0.00001  -0.00002  -0.00003   1.02100
    D5       -1.08552   0.00000  -0.00007  -0.00007  -0.00014  -1.08566
    D6       -3.10929   0.00000  -0.00003  -0.00005  -0.00008  -3.10938
    D7       -1.08642   0.00000  -0.00002  -0.00002  -0.00004  -1.08645
    D8        3.09022   0.00000  -0.00009  -0.00007  -0.00015   3.09007
    D9        1.06644   0.00000  -0.00004  -0.00005  -0.00009   1.06635
   D10       -2.13197   0.00000  -0.00112   0.00025  -0.00088  -2.13285
   D11        1.01158   0.00000  -0.00096   0.00010  -0.00086   1.01072
   D12       -0.01066   0.00000  -0.00101   0.00024  -0.00077  -0.01143
   D13        3.13289   0.00000  -0.00085   0.00010  -0.00075   3.13214
   D14        2.00624   0.00000  -0.00105   0.00028  -0.00077   2.00547
   D15       -1.13340   0.00000  -0.00088   0.00013  -0.00075  -1.13415
   D16       -3.13888   0.00000   0.00012  -0.00003   0.00009  -3.13878
   D17        0.02689   0.00000   0.00034   0.00004   0.00038   0.02727
   D18        0.00102   0.00000  -0.00002   0.00010   0.00008   0.00110
   D19       -3.11641   0.00001   0.00019   0.00017   0.00037  -3.11604
   D20        3.14035  -0.00001  -0.00025  -0.00015  -0.00039   3.13996
   D21       -0.01682   0.00000  -0.00026   0.00014  -0.00012  -0.01694
   D22        0.00025  -0.00001  -0.00012  -0.00026  -0.00038  -0.00013
   D23        3.12627   0.00000  -0.00013   0.00003  -0.00010   3.12616
   D24       -0.00193   0.00001   0.00016   0.00010   0.00026  -0.00167
   D25        3.09474   0.00000   0.00052  -0.00021   0.00031   3.09505
   D26        3.11751   0.00001  -0.00004   0.00004   0.00000   3.11751
   D27       -0.06900   0.00000   0.00032  -0.00028   0.00005  -0.06895
   D28       -0.00151   0.00002   0.00023   0.00034   0.00057  -0.00094
   D29       -3.14139   0.00001  -0.00001   0.00014   0.00013  -3.14126
   D30       -3.12746   0.00000   0.00024   0.00006   0.00029  -3.12717
   D31        0.01585  -0.00001   0.00000  -0.00015  -0.00015   0.01570
   D32        0.00208  -0.00001  -0.00023  -0.00027  -0.00050   0.00158
   D33       -3.09611  -0.00001  -0.00063   0.00002  -0.00060  -3.09671
   D34       -3.14127   0.00000   0.00001  -0.00007  -0.00005  -3.14132
   D35        0.04372   0.00000  -0.00038   0.00023  -0.00015   0.04357
   D36        1.99614   0.00000   0.00093   0.00015   0.00108   1.99722
   D37       -2.61698   0.00001   0.00102   0.00013   0.00115  -2.61583
   D38        0.43442   0.00000   0.00084   0.00013   0.00097   0.43539
   D39       -1.04405   0.00001   0.00098   0.00007   0.00105  -1.04300
   D40       -1.19842  -0.00001   0.00138  -0.00022   0.00117  -1.19725
   D41        0.47165   0.00000   0.00147  -0.00023   0.00124   0.47288
   D42       -2.76014   0.00000   0.00129  -0.00023   0.00106  -2.75908
   D43        2.04458   0.00000   0.00143  -0.00029   0.00114   2.04572
   D44        1.06686   0.00000  -0.00003  -0.00007  -0.00009   1.06677
   D45       -3.09676   0.00000   0.00002  -0.00004  -0.00002  -3.09678
   D46       -1.04388   0.00000   0.00001  -0.00007  -0.00006  -1.04394
   D47       -1.03399   0.00000   0.00003  -0.00006  -0.00004  -1.03402
   D48        1.08557   0.00001   0.00007  -0.00003   0.00004   1.08561
   D49        3.13845   0.00000   0.00007  -0.00007   0.00000   3.13846
   D50       -3.12247   0.00000  -0.00003  -0.00008  -0.00011  -3.12258
   D51       -1.00291   0.00000   0.00002  -0.00006  -0.00004  -1.00294
   D52        1.04997   0.00000   0.00001  -0.00009  -0.00007   1.04990
   D53       -1.05889   0.00000  -0.00006   0.00020   0.00014  -1.05875
   D54        1.06082   0.00000  -0.00016   0.00022   0.00006   1.06088
   D55       -3.14012   0.00000  -0.00019   0.00025   0.00006  -3.14007
   D56        3.09557   0.00000  -0.00004   0.00018   0.00014   3.09570
   D57       -1.06791   0.00000  -0.00014   0.00019   0.00006  -1.06785
   D58        1.01433   0.00000  -0.00017   0.00022   0.00005   1.01438
   D59        1.06330  -0.00001  -0.00021   0.00017  -0.00004   1.06326
   D60       -3.10017   0.00000  -0.00031   0.00019  -0.00012  -3.10029
   D61       -1.01793   0.00000  -0.00034   0.00022  -0.00012  -1.01805
   D62       -0.94210   0.00000   0.00137  -0.00010   0.00128  -0.94082
   D63        2.15534   0.00001   0.00119   0.00002   0.00121   2.15656
   D64       -3.08146  -0.00001   0.00134  -0.00010   0.00125  -3.08021
   D65        0.01599   0.00000   0.00116   0.00002   0.00118   0.01717
   D66        1.14737   0.00001   0.00176  -0.00011   0.00165   1.14902
   D67       -2.03836   0.00002   0.00158   0.00001   0.00158  -2.03678
   D68        2.96678   0.00002   0.00158   0.00035   0.00192   2.96870
   D69       -0.12796   0.00001   0.00177   0.00023   0.00200  -0.12596
   D70       -2.98372  -0.00002  -0.00070  -0.00008  -0.00078  -2.98451
   D71        0.11362  -0.00001  -0.00088   0.00004  -0.00085   0.11277
   D72        0.08461  -0.00001  -0.00250  -0.00071  -0.00320   0.08141
   D73       -0.04429   0.00000  -0.00080  -0.00053  -0.00134  -0.04563
   D74        2.35523   0.00005  -0.00147  -0.00029  -0.00176   2.35347
   D75       -1.03478   0.00000   0.00007   0.00004   0.00011  -1.03467
   D76        1.08608   0.00000   0.00008   0.00004   0.00011   1.08619
   D77        3.10667   0.00000   0.00014   0.00006   0.00020   3.10687
   D78       -3.12727   0.00000   0.00004   0.00003   0.00007  -3.12720
   D79       -1.00641   0.00000   0.00005   0.00003   0.00008  -1.00633
   D80        1.01418   0.00000   0.00012   0.00005   0.00017   1.01435
   D81        1.07258   0.00000   0.00001   0.00004   0.00005   1.07263
   D82       -3.08975   0.00000   0.00002   0.00003   0.00005  -3.08969
   D83       -1.06916   0.00000   0.00009   0.00006   0.00014  -1.06901
   D84       -0.24374   0.00001   0.00021  -0.00011   0.00010  -0.24364
   D85        2.87818   0.00001   0.00043  -0.00022   0.00021   2.87838
   D86       -2.36377   0.00001   0.00017  -0.00010   0.00007  -2.36370
   D87        0.75815   0.00001   0.00038  -0.00021   0.00017   0.75832
   D88        1.89371   0.00000   0.00018  -0.00014   0.00004   1.89375
   D89       -1.26756   0.00000   0.00040  -0.00025   0.00014  -1.26741
   D90        3.11850   0.00001   0.00010   0.00012   0.00022   3.11872
   D91        0.01482   0.00000   0.00038   0.00006   0.00044   0.01526
   D92       -0.00590   0.00001  -0.00008   0.00022   0.00013  -0.00577
   D93       -3.10958   0.00000   0.00020   0.00016   0.00035  -3.10923
   D94       -3.11741  -0.00001  -0.00009  -0.00014  -0.00023  -3.11764
   D95       -0.01511  -0.00001  -0.00028  -0.00018  -0.00046  -0.01557
   D96        0.00930  -0.00001   0.00008  -0.00023  -0.00015   0.00915
   D97        3.11161  -0.00001  -0.00011  -0.00027  -0.00038   3.11123
   D98        0.00036  -0.00001   0.00006  -0.00013  -0.00007   0.00028
   D99       -2.92009  -0.00002  -0.00016  -0.00057  -0.00074  -2.92083
   D100       3.10752   0.00000  -0.00019  -0.00008  -0.00027   3.10725
   D101       0.18708  -0.00001  -0.00042  -0.00052  -0.00094   0.18614
   D102      -0.00953   0.00000  -0.00004   0.00016   0.00011  -0.00942
   D103       3.08062  -0.00001  -0.00002  -0.00006  -0.00008   3.08055
   D104      -3.11181   0.00001   0.00015   0.00020   0.00035  -3.11146
   D105      -0.02166   0.00000   0.00018  -0.00002   0.00016  -0.02150
   D106       0.00562   0.00000  -0.00001  -0.00002  -0.00003   0.00559
   D107       2.92690   0.00001   0.00015   0.00042   0.00057   2.92747
   D108      -3.08506   0.00001  -0.00004   0.00020   0.00015  -3.08490
   D109      -0.16378   0.00002   0.00012   0.00063   0.00075  -0.16303
   D110      -0.50898  -0.00001   0.00001  -0.00021  -0.00021  -0.50919
   D111      -2.07306   0.00001   0.00032   0.00006   0.00037  -2.07269
   D112       1.15804   0.00002   0.00017   0.00007   0.00025   1.15829
   D113       2.76990   0.00000   0.00041  -0.00001   0.00040   2.77030
   D114       2.89360  -0.00002  -0.00021  -0.00073  -0.00094   2.89267
   D115       1.32953   0.00000   0.00010  -0.00046  -0.00036   1.32917
   D116      -1.72256   0.00001  -0.00005  -0.00044  -0.00048  -1.72304
   D117      -0.11070  -0.00001   0.00019  -0.00052  -0.00033  -0.11103
   D118      -1.05207   0.00000   0.00021  -0.00005   0.00017  -1.05190
   D119       3.10599   0.00000   0.00025  -0.00002   0.00023   3.10623
   D120       1.08285   0.00000   0.00018  -0.00002   0.00016   1.08302
   D121       1.05569   0.00000   0.00015  -0.00003   0.00012   1.05581
   D122      -1.06943   0.00000   0.00019   0.00000   0.00019  -1.06924
   D123      -3.09257   0.00000   0.00012   0.00000   0.00012  -3.09245
   D124      -3.13384   0.00000   0.00018  -0.00003   0.00015  -3.13369
   D125       1.02422   0.00000   0.00021   0.00000   0.00021   1.02444
   D126      -0.99892   0.00000   0.00014   0.00000   0.00014  -0.99877
   D127       0.47370  -0.00001   0.00078  -0.00005   0.00072   0.47442
   D128      -2.66755   0.00000   0.00083   0.00016   0.00098  -2.66657
   D129       2.59678   0.00000   0.00079  -0.00009   0.00070   2.59748
   D130      -0.54446   0.00000   0.00084   0.00011   0.00096  -0.54350
   D131      -1.65394   0.00000   0.00080  -0.00005   0.00075  -1.65319
   D132       1.48800   0.00001   0.00085   0.00016   0.00100   1.48901
   D133      -3.13366  -0.00001  -0.00003   0.00017   0.00015  -3.13352
   D134      -0.00019  -0.00001  -0.00022  -0.00005  -0.00027  -0.00046
   D135       0.00763  -0.00001  -0.00007  -0.00001  -0.00008   0.00755
   D136       3.14110  -0.00001  -0.00026  -0.00023  -0.00049   3.14060
   D137       3.13343   0.00001   0.00005  -0.00009  -0.00004   3.13339
   D138       0.01368   0.00000  -0.00047  -0.00013  -0.00060   0.01308
   D139      -0.00790   0.00001   0.00009   0.00007   0.00015  -0.00774
   D140      -3.12765   0.00000  -0.00043   0.00003  -0.00040  -3.12805
   D141      -0.00461   0.00001   0.00002  -0.00005  -0.00003  -0.00463
   D142       3.05376   0.00002  -0.00067   0.00057  -0.00010   3.05366
   D143      -3.13880   0.00001   0.00020   0.00015   0.00035  -3.13845
   D144      -0.08043   0.00002  -0.00050   0.00078   0.00028  -0.08015
   D145       0.00538  -0.00001  -0.00008  -0.00010  -0.00018   0.00520
   D146      -3.10942  -0.00001  -0.00062   0.00002  -0.00060  -3.11001
   D147       3.12515   0.00000   0.00044  -0.00007   0.00038   3.12553
   D148       0.01035   0.00000  -0.00010   0.00006  -0.00004   0.01031
   D149      -0.00052   0.00000   0.00003   0.00009   0.00013  -0.00039
   D150      -3.06437  -0.00001   0.00068  -0.00050   0.00018  -3.06419
   D151       3.11448   0.00000   0.00057  -0.00003   0.00054   3.11502
   D152       0.05063  -0.00001   0.00121  -0.00062   0.00059   0.05122
   D153      -1.52017  -0.00003  -0.00172  -0.00049  -0.00222  -1.52238
   D154       0.17794  -0.00002  -0.00183  -0.00064  -0.00248   0.17547
   D155       1.66502  -0.00003  -0.00194  -0.00047  -0.00241   1.66261
   D156      -3.12544   0.00002  -0.00147  -0.00020  -0.00167  -3.12711
   D157       1.52569  -0.00002  -0.00252   0.00023  -0.00229   1.52340
   D158      -3.05938   0.00000  -0.00263   0.00008  -0.00255  -3.06193
   D159      -1.57230  -0.00001  -0.00274   0.00025  -0.00249  -1.57479
   D160      -0.07958   0.00003  -0.00227   0.00052  -0.00174  -0.08133
   D161      -0.00217   0.00001   0.00120   0.00059   0.00178  -0.00040
   D162      -2.53646   0.00006   0.00254   0.00047   0.00301  -2.53345
   D163       1.74010   0.00002  -0.00058   0.00123   0.00065   1.74075
   D164       0.04216   0.00001  -0.00051   0.00136   0.00085   0.04301
   D165      -1.45739   0.00002  -0.00043   0.00120   0.00077  -1.45662
   D166      -2.94685  -0.00003  -0.00086   0.00092   0.00006  -2.94680
   D167      -0.62998   0.00001   0.00062   0.00104   0.00166  -0.62832
   D168      -2.32791   0.00000   0.00069   0.00116   0.00185  -2.32606
   D169       2.45572   0.00001   0.00078   0.00100   0.00177   2.45749
   D170       0.96626  -0.00004   0.00034   0.00072   0.00106   0.96732
   D171       0.82467   0.00003   0.00011   0.00018   0.00029   0.82496
   D172      -2.33056   0.00000   0.00012  -0.00090  -0.00078  -2.33134
   D173       0.09082  -0.00003  -0.00015  -0.00040  -0.00055   0.09027
   D174      -3.10613  -0.00003   0.00009  -0.00032  -0.00023  -3.10636
   D175      -3.03779   0.00000  -0.00016   0.00062   0.00047  -3.03732
   D176       0.04844   0.00000   0.00008   0.00070   0.00078   0.04922
   D177      -1.13818   0.00001  -0.00239  -0.00052  -0.00292  -1.14109
   D178       0.90642   0.00001  -0.00234  -0.00050  -0.00285   0.90357
   D179       3.03310   0.00001  -0.00234  -0.00053  -0.00287   3.03022
   D180       1.99045  -0.00002  -0.00238  -0.00155  -0.00393   1.98652
   D181      -2.24814  -0.00002  -0.00233  -0.00153  -0.00386  -2.25200
   D182      -0.12146  -0.00002  -0.00233  -0.00156  -0.00389  -0.12535
   D183       3.10037   0.00001  -0.00007  -0.00001  -0.00008   3.10029
   D184       1.41889   0.00000  -0.00021   0.00000  -0.00021   1.41867
   D185      -1.63640   0.00001  -0.00001  -0.00001  -0.00002  -1.63642
   D186      -0.16426   0.00001  -0.00013   0.00009  -0.00004  -0.16430
   D187      -1.52956  -0.00003  -0.00028   0.00004  -0.00024  -1.52980
   D188       0.49655  -0.00001  -0.00015  -0.00007  -0.00023   0.49632
   D189       2.57701  -0.00001  -0.00017  -0.00001  -0.00017   2.57684
   D190       1.66726  -0.00003  -0.00051  -0.00004  -0.00055   1.66671
   D191      -2.58982  -0.00001  -0.00039  -0.00015  -0.00054  -2.59036
   D192      -0.50936  -0.00001  -0.00040  -0.00009  -0.00049  -0.50984
   D193       0.87064  -0.00001   0.00040   0.00036   0.00076   0.87140
   D194      -2.31129  -0.00001   0.00031   0.00041   0.00072  -2.31057
   D195      -1.20351   0.00000   0.00035   0.00043   0.00078  -1.20273
   D196       1.89775   0.00000   0.00027   0.00047   0.00074   1.89849
   D197       3.02588  -0.00001   0.00031   0.00043   0.00074   3.02663
   D198      -0.15605  -0.00001   0.00022   0.00048   0.00070  -0.15534
   D199       0.88060  -0.00001  -0.00096  -0.00051  -0.00147   0.87914
   D200      -2.21846  -0.00001  -0.00087  -0.00056  -0.00143  -2.21988
   D201       0.00334  -0.00001   0.00021   0.00002   0.00023   0.00357
   D202      -2.93888   0.00000   0.00001  -0.00001   0.00000  -2.93888
   D203       3.10401   0.00000   0.00013   0.00007   0.00019   3.10421
   D204       0.16180   0.00000  -0.00007   0.00004  -0.00004   0.16176
   D205       2.16271   0.00001   0.00093   0.00038   0.00131   2.16401
   D206      -2.56916  -0.00001   0.00061   0.00012   0.00073  -2.56842
   D207       0.49653  -0.00002   0.00075   0.00007   0.00081   0.49735
   D208      -1.12139   0.00001   0.00055   0.00018   0.00072  -1.12066
   D209      -2.43451  -0.00001  -0.00261  -0.00074  -0.00335  -2.43786
   D210      -0.34117   0.00000  -0.00262  -0.00071  -0.00333  -0.34450
   D211       1.73282  -0.00001  -0.00257  -0.00069  -0.00325   1.72957
   D212       0.90451   0.00000  -0.00281  -0.00076  -0.00357   0.90094
   D213       2.99785   0.00000  -0.00281  -0.00074  -0.00355   2.99430
   D214      -1.21134   0.00000  -0.00276  -0.00071  -0.00347  -1.21482
         Item               Value     Threshold  Converged?
 Maximum Force            0.000099     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.009479     0.001800     NO 
 RMS     Displacement     0.002022     0.001200     NO 
 Predicted change in Energy=-7.333441D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.132337   -2.726493   -3.367972
      2          6           0       -3.385959   -1.378501   -3.547279
      3          6           0       -2.130734   -1.262350   -2.726039
      4          6           0       -1.725304   -0.347276   -1.763930
      5          7           0       -1.065695   -2.169826   -2.831361
      6          6           0       -0.076654   -1.785763   -1.954024
      7          7           0       -0.445204   -0.681891   -1.291395
      8          6           0       -5.234777   -0.759471   -0.112397
      9          6           0       -5.852046    0.291260    0.835708
     10          6           0       -5.154498    1.671849    0.739174
     11          6           0       -3.683394    1.559337    1.114709
     12          8           0       -3.310322    1.048218    2.210872
     13          8           0       -2.803042    1.988042    0.187088
     14          6           0       -2.251592   -3.808300    3.283139
     15          6           0       -0.825349   -3.578270    3.829384
     16          6           0       -0.048479   -2.539761    3.061671
     17          6           0       -0.246188   -1.927403    1.833479
     18          7           0        1.128960   -1.959528    3.564007
     19          6           0        1.593030   -1.032369    2.663183
     20          7           0        0.778286   -0.995742    1.599938
     21          6           0        4.642789   -4.052635   -1.278166
     22          6           0        5.119220   -2.660380   -1.746122
     23          6           0        4.094427   -1.587228   -1.493332
     24          6           0        3.085086   -1.469109   -0.549263
     25          7           0        4.001412   -0.419182   -2.264196
     26          6           0        2.964064    0.347529   -1.788551
     27          7           0        2.392094   -0.268319   -0.747206
     28          1           0       -5.049748   -2.735448   -3.968105
     29          1           0       -4.407525   -2.883733   -2.319094
     30          1           0       -3.520026   -3.579436   -3.691896
     31          1           0       -4.050230   -0.555323   -3.262684
     32          1           0       -3.152755   -1.233959   -4.613239
     33          1           0       -2.265522    0.500447   -1.372247
     34          1           0       -1.038064   -2.977442   -3.439687
     35          1           0        0.854633   -2.314073   -1.835740
     36          1           0       -4.179160   -0.936883    0.127752
     37          1           0       -5.297878   -0.427796   -1.158410
     38          1           0       -5.766540   -1.716817   -0.029868
     39          1           0       -6.919029    0.417133    0.604792
     40          1           0       -5.780978   -0.061760    1.872022
     41          1           0       -5.236687    2.085054   -0.272096
     42          1           0       -5.637595    2.370156    1.436307
     43          1           0       -2.837604   -2.882367    3.309879
     44          1           0       -2.769768   -4.560235    3.888598
     45          1           0       -2.227907   -4.171408    2.247827
     46          1           0       -0.893500   -3.267307    4.882662
     47          1           0       -0.276086   -4.532241    3.822298
     48          1           0       -1.049562   -2.061701    1.130138
     49          1           0        1.546805   -2.165508    4.462546
     50          1           0        2.448708   -0.393239    2.804616
     51          1           0        4.434808   -4.061217   -0.201233
     52          1           0        3.731539   -4.357523   -1.806526
     53          1           0        5.416314   -4.804525   -1.470747
     54          1           0        5.352342   -2.698769   -2.820226
     55          1           0        6.059820   -2.408950   -1.234262
     56          1           0        2.810576   -2.151521    0.235887
     57          1           0        4.589257   -0.187472   -3.054765
     58          1           0        2.640170    1.287032   -2.202404
     59          8           0       -0.674079    1.259967    1.054948
     60          1           0       -0.987079    0.868135    1.896806
     61          1           0       -1.698055    1.676223    0.545012
     62          6           0        3.085799    2.682786    1.329065
     63          8           0        2.492188    1.601243    1.605304
     64          7           0        2.407616    3.778964    0.859117
     65          6           0        0.946772    3.813352    0.749429
     66          6           0        0.423196    3.266330   -0.583869
     67          8           0        0.819348    2.134153   -1.030455
     68          7           0       -0.500181    4.009273   -1.226728
     69          1           0        0.511964    3.150579    1.508018
     70          1           0        0.598251    4.836997    0.924757
     71          1           0        2.931143    4.612998    0.622563
     72          1           0       -0.793297    4.882041   -0.800138
     73          6           0       -1.285616    3.528388   -2.378527
     74          1           0       -1.380011    4.325985   -3.122500
     75          1           0       -0.770361    2.673570   -2.820147
     76          1           0       -2.275169    3.209503   -2.031826
     77          6           0        4.584463    2.840737    1.518567
     78          1           0        4.819607    2.775292    2.587438
     79          1           0        5.099670    2.014432    1.018011
     80          1           0        4.971907    3.790274    1.134651
     81         27           0        0.790124    0.400889    0.170362
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1008995      0.0742920      0.0674905
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.1170992622 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125254.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000230   -0.000051    0.000143 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7603 S= 0.5051
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44095828     A.U. after   26 cycles
            NFock= 26  Conv=0.10D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7604,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125254.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000016958    0.000010517    0.000016212
      3        6          -0.000040182   -0.000054538   -0.000049177
      4        6          -0.000006677    0.000016591    0.000021984
      5        7           0.000043484    0.000017655    0.000019047
      6        6          -0.000048934    0.000006424    0.000001275
      7        7           0.000052524   -0.000002917    0.000017557
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000002893   -0.000013086   -0.000010761
     10        6          -0.000011680   -0.000014547   -0.000005664
     11        6           0.000012478    0.000006766    0.000011143
     12        8           0.000004556   -0.000000380    0.000018224
     13        8          -0.000001349    0.000004673    0.000025702
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000002886    0.000003905    0.000003824
     16        6          -0.000016371    0.000014151   -0.000010214
     17        6           0.000020328   -0.000016955    0.000002137
     18        7           0.000040921   -0.000008040    0.000010101
     19        6           0.000000899    0.000025018    0.000019079
     20        7          -0.000042211    0.000000716   -0.000045361
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000006396   -0.000003724   -0.000009261
     23        6           0.000031049   -0.000016169    0.000015932
     24        6           0.000000621   -0.000035201   -0.000004890
     25        7          -0.000016174   -0.000015448   -0.000003970
     26        6           0.000034402   -0.000004163   -0.000015509
     27        7          -0.000031585    0.000050005    0.000041975
     28        1          -0.000002806    0.000000463    0.000003121
     29        1           0.000000678   -0.000001908    0.000004404
     30        1          -0.000000715    0.000000270    0.000002417
     31        1          -0.000004536    0.000002613    0.000003758
     32        1           0.000001897   -0.000000266   -0.000003023
     33        1           0.000002738    0.000005462   -0.000004825
     34        1           0.000001730   -0.000007021    0.000007968
     35        1          -0.000007686    0.000005605   -0.000002440
     36        1          -0.000003162   -0.000003947   -0.000004837
     37        1          -0.000000220   -0.000000372   -0.000004747
     38        1          -0.000001520   -0.000007857   -0.000005519
     39        1          -0.000001311    0.000000683    0.000001524
     40        1           0.000001318    0.000002982    0.000001010
     41        1          -0.000003244    0.000001262   -0.000001851
     42        1           0.000000510    0.000002267   -0.000000647
     43        1           0.000000233    0.000000711   -0.000003101
     44        1          -0.000003182   -0.000000435    0.000000997
     45        1           0.000001520    0.000002026   -0.000000249
     46        1          -0.000005701    0.000000805    0.000001245
     47        1          -0.000001363   -0.000001877   -0.000005362
     48        1          -0.000001995    0.000001971   -0.000003244
     49        1          -0.000006091    0.000002442   -0.000001043
     50        1          -0.000007574   -0.000014512   -0.000003951
     51        1           0.000005229   -0.000001193    0.000000456
     52        1           0.000004334   -0.000003872    0.000001166
     53        1           0.000002167   -0.000000836   -0.000000606
     54        1           0.000001807    0.000001063   -0.000002482
     55        1          -0.000001449    0.000005840    0.000001337
     56        1          -0.000010437    0.000013112    0.000007182
     57        1           0.000001980    0.000004845    0.000001813
     58        1          -0.000021171    0.000010878    0.000010275
     59        8           0.000039692    0.000073981   -0.000115919
     60        1           0.000022532   -0.000017481   -0.000026346
     61        1          -0.000041296   -0.000056137    0.000035794
     62        6          -0.000001210   -0.000031663   -0.000004362
     63        8          -0.000049811    0.000054029   -0.000015144
     64        7           0.000014162   -0.000012058   -0.000018827
     65        6          -0.000014625   -0.000004203   -0.000003868
     66        6          -0.000015552    0.000034491   -0.000062081
     67        8           0.000002382    0.000018561    0.000104911
     68        7          -0.000000533   -0.000031109    0.000032472
     69        1           0.000001916    0.000000599    0.000005552
     70        1          -0.000002213    0.000001887    0.000002740
     71        1           0.000004678    0.000004489    0.000017427
     72        1          -0.000009711    0.000005962   -0.000009045
     73        6           0.000014850   -0.000006240   -0.000012101
     74        1          -0.000000505    0.000002098    0.000001422
     75        1          -0.000005554    0.000003274   -0.000000747
     76        1          -0.000006465    0.000001471   -0.000004354
     77        6           0.000008667    0.000011816    0.000018486
     78        1          -0.000004112   -0.000007754   -0.000002686
     79        1          -0.000001132    0.000002546   -0.000008324
     80        1          -0.000001824   -0.000000480    0.000005017
     81       27           0.000062204   -0.000079911   -0.000025014
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000115919 RMS     0.000020886

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000074805 RMS     0.000012311
 Search for a local minimum.
 Step number  32 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32
 DE= -8.09D-07 DEPred=-7.33D-07 R= 1.10D+00
 Trust test= 1.10D+00 RLast= 1.76D-02 DXMaxT set to 6.36D-01
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00088   0.00146   0.00228   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00236   0.00265   0.00346   0.00359
     Eigenvalues ---    0.00430   0.00502   0.00530   0.00567   0.00747
     Eigenvalues ---    0.00776   0.00856   0.01107   0.01231   0.01275
     Eigenvalues ---    0.01356   0.01380   0.01425   0.01533   0.01535
     Eigenvalues ---    0.01754   0.01788   0.01834   0.01838   0.01844
     Eigenvalues ---    0.01881   0.01925   0.01965   0.02022   0.02119
     Eigenvalues ---    0.02176   0.02213   0.02270   0.02282   0.02294
     Eigenvalues ---    0.02343   0.02504   0.02563   0.02615   0.02994
     Eigenvalues ---    0.03085   0.03442   0.03608   0.03886   0.03899
     Eigenvalues ---    0.04027   0.04153   0.04264   0.04391   0.04757
     Eigenvalues ---    0.04942   0.05178   0.05312   0.05353   0.05374
     Eigenvalues ---    0.05383   0.05395   0.05404   0.05431   0.05481
     Eigenvalues ---    0.05507   0.05509   0.05535   0.05556   0.05804
     Eigenvalues ---    0.06089   0.06455   0.06831   0.06905   0.06952
     Eigenvalues ---    0.07137   0.07467   0.07531   0.07715   0.07840
     Eigenvalues ---    0.08216   0.08291   0.08533   0.09050   0.09146
     Eigenvalues ---    0.09361   0.09512   0.09596   0.09956   0.10052
     Eigenvalues ---    0.10556   0.10866   0.11804   0.12241   0.12644
     Eigenvalues ---    0.12807   0.12935   0.13023   0.13059   0.14043
     Eigenvalues ---    0.15220   0.15745   0.15825   0.15945   0.15967
     Eigenvalues ---    0.15979   0.15987   0.15989   0.15990   0.15996
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16005   0.16007   0.16008   0.16011   0.16019
     Eigenvalues ---    0.16026   0.16052   0.16058   0.16183   0.16204
     Eigenvalues ---    0.16258   0.17201   0.17599   0.20371   0.20680
     Eigenvalues ---    0.20972   0.21701   0.21972   0.22156   0.22416
     Eigenvalues ---    0.22628   0.22788   0.22923   0.23147   0.23526
     Eigenvalues ---    0.23572   0.24001   0.24368   0.24500   0.24695
     Eigenvalues ---    0.24748   0.25011   0.25336   0.26883   0.27342
     Eigenvalues ---    0.27742   0.28009   0.28112   0.28187   0.28290
     Eigenvalues ---    0.29504   0.30573   0.31209   0.31446   0.31594
     Eigenvalues ---    0.31764   0.33595   0.33629   0.33642   0.33684
     Eigenvalues ---    0.33693   0.33756   0.33762   0.33772   0.33805
     Eigenvalues ---    0.33863   0.33982   0.33985   0.34013   0.34024
     Eigenvalues ---    0.34044   0.34061   0.34082   0.34095   0.34102
     Eigenvalues ---    0.34136   0.34165   0.34173   0.34174   0.34216
     Eigenvalues ---    0.34233   0.34246   0.34260   0.34291   0.34324
     Eigenvalues ---    0.34603   0.35110   0.35633   0.36044   0.36300
     Eigenvalues ---    0.36311   0.36337   0.36366   0.36437   0.39023
     Eigenvalues ---    0.39497   0.39763   0.42412   0.42578   0.42722
     Eigenvalues ---    0.45077   0.45163   0.45291   0.45493   0.45594
     Eigenvalues ---    0.45607   0.45702   0.46369   0.48658   0.48892
     Eigenvalues ---    0.49054   0.49105   0.49444   0.54843   0.55024
     Eigenvalues ---    0.55422   0.55563   0.55949   0.71461   0.71579
     Eigenvalues ---    0.753381000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-1.96294755D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.40755   -0.04348   -0.55279    0.03598    0.15275
 Iteration  1 RMS(Cart)=  0.00179070 RMS(Int)=  0.00000165
 Iteration  2 RMS(Cart)=  0.00000232 RMS(Int)=  0.00000054
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000054
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00000   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990  -0.00001   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00001   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00002   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723  -0.00002   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00000   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00002   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00001   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93140   0.00001   0.00006   0.00000   0.00006   2.93146
    R2        2.07172   0.00000   0.00000   0.00001   0.00001   2.07172
    R3        2.07061   0.00000  -0.00002   0.00000  -0.00002   2.07059
    R4        2.07643   0.00000  -0.00001   0.00000  -0.00001   2.07643
    R5        2.84309   0.00000   0.00000   0.00000   0.00000   2.84309
    R6        2.06998   0.00000   0.00000   0.00000   0.00000   2.06998
    R7        2.08003   0.00000   0.00000   0.00000   0.00000   2.08003
    R8        2.62352  -0.00002   0.00000  -0.00002  -0.00002   2.62350
    R9        2.65163   0.00003   0.00001   0.00003   0.00004   2.65167
   R10        2.65499   0.00002   0.00002   0.00001   0.00003   2.65501
   R11        2.03870   0.00000   0.00001  -0.00002  -0.00001   2.03869
   R12        2.60167  -0.00002  -0.00001  -0.00002  -0.00004   2.60164
   R13        1.91140   0.00000   0.00000   0.00000   0.00000   1.91139
   R14        2.53071   0.00000   0.00001   0.00000   0.00001   2.53072
   R15        2.03565   0.00000   0.00000  -0.00001  -0.00001   2.03564
   R16        4.15533   0.00002   0.00043   0.00000   0.00044   4.15576
   R17        2.91775   0.00001   0.00007   0.00002   0.00009   2.91784
   R18        2.07308   0.00000   0.00001  -0.00001   0.00000   2.07309
   R19        2.07710   0.00000   0.00000  -0.00001  -0.00001   2.07708
   R20        2.07534  -0.00001  -0.00001  -0.00001  -0.00002   2.07532
   R21        2.92872   0.00000  -0.00019   0.00003  -0.00016   2.92856
   R22        2.07665   0.00000   0.00000   0.00000   0.00000   2.07665
   R23        2.07321   0.00000  -0.00001   0.00000   0.00000   2.07321
   R24        2.87700   0.00001   0.00010  -0.00002   0.00008   2.87708
   R25        2.07023   0.00000   0.00003  -0.00001   0.00002   2.07025
   R26        2.07613   0.00000   0.00003  -0.00001   0.00002   2.07615
   R27        2.39183   0.00000  -0.00002  -0.00007  -0.00010   2.39173
   R28        2.54888  -0.00001  -0.00008   0.00011   0.00004   2.54892
   R29        4.44328   0.00000   0.00069   0.00193   0.00262   4.44590
   R30        2.27266   0.00000  -0.00021  -0.00082  -0.00102   2.27163
   R31        2.91867   0.00000   0.00000   0.00000   0.00000   2.91868
   R32        2.07137   0.00000   0.00001   0.00000   0.00001   2.07137
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07378   0.00000   0.00000   0.00000   0.00000   2.07378
   R35        2.84804   0.00000   0.00001  -0.00001   0.00001   2.84805
   R36        2.07933   0.00000  -0.00001   0.00000  -0.00001   2.07933
   R37        2.08025   0.00000   0.00000   0.00000  -0.00001   2.08024
   R38        2.62020   0.00000  -0.00007   0.00002  -0.00006   2.62015
   R39        2.65597   0.00002   0.00014   0.00000   0.00015   2.65612
   R40        2.65376  -0.00002   0.00002  -0.00004  -0.00003   2.65373
   R41        2.03366   0.00000  -0.00001   0.00000  -0.00001   2.03365
   R42        2.59552   0.00000  -0.00006   0.00003  -0.00003   2.59548
   R43        1.91264   0.00000   0.00000   0.00000   0.00000   1.91263
   R44        2.53226  -0.00001   0.00002  -0.00002  -0.00001   2.53226
   R45        2.03589   0.00000   0.00002   0.00000   0.00002   2.03591
   R46        3.77681   0.00002  -0.00052   0.00046  -0.00006   3.77675
   R47        2.91799   0.00001   0.00001   0.00002   0.00003   2.91802
   R48        2.07278   0.00000   0.00000   0.00000   0.00000   2.07277
   R49        2.07224   0.00000   0.00000  -0.00001   0.00000   2.07224
   R50        2.07075   0.00000   0.00000   0.00000   0.00000   2.07076
   R51        2.84450   0.00001   0.00002  -0.00001   0.00001   2.84451
   R52        2.07828   0.00000  -0.00001   0.00000  -0.00001   2.07827
   R53        2.07865   0.00000  -0.00001   0.00000  -0.00002   2.07864
   R54        2.62120   0.00001  -0.00007   0.00002  -0.00005   2.62115
   R55        2.65048   0.00000   0.00011  -0.00002   0.00008   2.65057
   R56        2.64650  -0.00002   0.00003  -0.00005  -0.00002   2.64649
   R57        2.03311   0.00001   0.00000   0.00001   0.00001   2.03311
   R58        2.59806   0.00000  -0.00007   0.00002  -0.00005   2.59801
   R59        1.91250   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52886   0.00000   0.00005   0.00000   0.00004   2.52890
   R61        2.03429   0.00000   0.00001   0.00000   0.00001   2.03429
   R62        3.71084   0.00002   0.00026   0.00011   0.00037   3.71121
   R63        1.85176  -0.00001  -0.00005   0.00000  -0.00005   1.85171
   R64        2.30037   0.00007  -0.00005   0.00146   0.00142   2.30179
   R65        3.61743   0.00001  -0.00007  -0.00001  -0.00008   3.61735
   R66        2.38915   0.00003  -0.00001   0.00003   0.00003   2.38918
   R67        2.59271   0.00000   0.00001  -0.00003  -0.00002   2.59269
   R68        2.87018   0.00000   0.00004  -0.00001   0.00003   2.87021
   R69        4.77952  -0.00003   0.00129  -0.00311  -0.00181   4.77771
   R70        2.76913   0.00001  -0.00002   0.00004   0.00002   2.76915
   R71        1.91381   0.00000   0.00001   0.00000   0.00001   1.91381
   R72        2.89754   0.00000   0.00003  -0.00001   0.00002   2.89756
   R73        2.07335   0.00000  -0.00004   0.00002  -0.00002   2.07334
   R74        2.07014   0.00000   0.00001  -0.00001   0.00000   2.07014
   R75        2.41870   0.00003  -0.00001  -0.00003  -0.00004   2.41867
   R76        2.54788   0.00002   0.00003   0.00006   0.00009   2.54797
   R77        3.98505   0.00000  -0.00018   0.00076   0.00058   3.98563
   R78        1.91751   0.00000  -0.00001   0.00000  -0.00001   1.91750
   R79        2.78682  -0.00001  -0.00001  -0.00002  -0.00004   2.78678
   R80        2.06886   0.00000  -0.00001   0.00000  -0.00001   2.06884
   R81        2.06251   0.00000   0.00001   0.00000   0.00001   2.06252
   R82        2.07104   0.00001   0.00003   0.00001   0.00003   2.07108
   R83        2.07187   0.00000   0.00002   0.00001   0.00003   2.07189
   R84        2.06903   0.00000  -0.00002  -0.00001  -0.00004   2.06899
   R85        2.06934   0.00000   0.00001   0.00000   0.00001   2.06935
    A1        1.92459   0.00000  -0.00003   0.00001  -0.00002   1.92458
    A2        1.93499   0.00000   0.00001   0.00000   0.00001   1.93500
    A3        1.95233   0.00000  -0.00006   0.00002  -0.00004   1.95229
    A4        1.88880   0.00000   0.00002   0.00000   0.00002   1.88882
    A5        1.87403   0.00000   0.00004  -0.00003   0.00001   1.87404
    A6        1.88678   0.00000   0.00002   0.00000   0.00002   1.88681
    A7        1.98824   0.00000  -0.00001  -0.00002  -0.00003   1.98821
    A8        1.90839   0.00000   0.00003  -0.00001   0.00002   1.90841
    A9        1.90498   0.00000  -0.00008   0.00002  -0.00006   1.90491
   A10        1.88190   0.00001   0.00007   0.00003   0.00010   1.88200
   A11        1.91955   0.00000   0.00000  -0.00001  -0.00001   1.91953
   A12        1.85606   0.00000  -0.00001  -0.00001  -0.00001   1.85605
   A13        2.30881   0.00005   0.00014   0.00010   0.00024   2.30904
   A14        2.14404  -0.00004  -0.00012  -0.00010  -0.00021   2.14383
   A15        1.83034   0.00000  -0.00002   0.00000  -0.00002   1.83031
   A16        1.92003   0.00001   0.00001   0.00002   0.00003   1.92006
   A17        2.24375   0.00000   0.00015   0.00000   0.00015   2.24390
   A18        2.11914  -0.00001  -0.00016  -0.00003  -0.00019   2.11896
   A19        1.89339  -0.00001   0.00003  -0.00003   0.00000   1.89339
   A20        2.19231   0.00000   0.00000   0.00000   0.00000   2.19231
   A21        2.19738   0.00001  -0.00003   0.00003   0.00000   2.19737
   A22        1.92576   0.00001  -0.00001   0.00004   0.00003   1.92579
   A23        2.15823  -0.00001  -0.00003  -0.00003  -0.00006   2.15817
   A24        2.19919   0.00000   0.00004  -0.00001   0.00004   2.19923
   A25        1.85526  -0.00001   0.00000  -0.00003  -0.00004   1.85523
   A26        2.23721  -0.00002   0.00040   0.00008   0.00048   2.23769
   A27        2.18978   0.00003  -0.00039  -0.00005  -0.00044   2.18934
   A28        1.93941  -0.00001  -0.00013   0.00000  -0.00014   1.93928
   A29        1.93485   0.00000  -0.00001   0.00001   0.00000   1.93485
   A30        1.93211  -0.00001   0.00007  -0.00004   0.00002   1.93214
   A31        1.88848   0.00000   0.00005   0.00001   0.00006   1.88854
   A32        1.88441   0.00001   0.00001   0.00001   0.00003   1.88444
   A33        1.88259   0.00001   0.00002   0.00001   0.00004   1.88262
   A34        1.96929   0.00001  -0.00022   0.00006  -0.00016   1.96913
   A35        1.91461   0.00000   0.00003  -0.00001   0.00002   1.91463
   A36        1.91257  -0.00001  -0.00009  -0.00001  -0.00010   1.91247
   A37        1.89851   0.00000   0.00014  -0.00003   0.00012   1.89863
   A38        1.89265   0.00000   0.00014  -0.00001   0.00013   1.89278
   A39        1.87365   0.00000   0.00000   0.00000   0.00000   1.87364
   A40        1.93233   0.00000   0.00006  -0.00002   0.00004   1.93238
   A41        1.93877   0.00000   0.00006   0.00001   0.00006   1.93883
   A42        1.90580   0.00000   0.00027  -0.00004   0.00023   1.90603
   A43        1.90505   0.00000  -0.00011   0.00004  -0.00006   1.90499
   A44        1.89162   0.00000  -0.00011  -0.00001  -0.00012   1.89150
   A45        1.88916   0.00000  -0.00018   0.00002  -0.00016   1.88900
   A46        2.12738  -0.00001  -0.00002   0.00004   0.00002   2.12740
   A47        2.02367   0.00001  -0.00006  -0.00006  -0.00012   2.02354
   A48        2.13126   0.00000   0.00008   0.00002   0.00010   2.13136
   A49        1.77878   0.00003  -0.00010  -0.00002  -0.00011   1.77867
   A50        1.88873  -0.00003   0.00015   0.00021   0.00036   1.88909
   A51        1.93826   0.00000   0.00001  -0.00001   0.00000   1.93826
   A52        1.92143   0.00000   0.00004   0.00000   0.00005   1.92148
   A53        1.94229   0.00000  -0.00001   0.00000  -0.00001   1.94228
   A54        1.88957   0.00000  -0.00001  -0.00001  -0.00002   1.88955
   A55        1.89026   0.00000  -0.00004   0.00002  -0.00002   1.89025
   A56        1.88017   0.00000   0.00000   0.00000   0.00000   1.88017
   A57        1.98064  -0.00002  -0.00004  -0.00005  -0.00009   1.98055
   A58        1.90016   0.00000   0.00004  -0.00001   0.00003   1.90019
   A59        1.90648   0.00000   0.00001   0.00000   0.00001   1.90649
   A60        1.90159   0.00001   0.00000   0.00004   0.00004   1.90164
   A61        1.91418   0.00001  -0.00003   0.00002  -0.00001   1.91416
   A62        1.85665   0.00000   0.00003   0.00000   0.00003   1.85668
   A63        2.32133  -0.00002   0.00013  -0.00008   0.00005   2.32138
   A64        2.13441   0.00003  -0.00012   0.00010  -0.00003   2.13438
   A65        1.82732  -0.00001   0.00000  -0.00001  -0.00002   1.82730
   A66        1.91377   0.00001   0.00001   0.00003   0.00003   1.91380
   A67        2.25267  -0.00001   0.00000  -0.00003  -0.00003   2.25264
   A68        2.11613   0.00000  -0.00002   0.00000  -0.00001   2.11612
   A69        1.90426  -0.00001  -0.00002  -0.00002  -0.00005   1.90422
   A70        2.18847   0.00000  -0.00005  -0.00001  -0.00006   2.18841
   A71        2.18971   0.00001   0.00006   0.00003   0.00008   2.18980
   A72        1.91073   0.00001   0.00001   0.00002   0.00003   1.91075
   A73        2.19287   0.00000   0.00008  -0.00002   0.00006   2.19293
   A74        2.17835  -0.00001  -0.00009   0.00000  -0.00010   2.17825
   A75        1.86865   0.00000   0.00001  -0.00001   0.00000   1.86865
   A76        2.19800   0.00000  -0.00010   0.00004  -0.00005   2.19795
   A77        2.19327   0.00000   0.00023   0.00004   0.00027   2.19354
   A78        1.94239   0.00000  -0.00002  -0.00001  -0.00002   1.94237
   A79        1.94021   0.00000  -0.00001  -0.00001  -0.00002   1.94019
   A80        1.92582   0.00000   0.00005  -0.00002   0.00003   1.92585
   A81        1.88949   0.00001  -0.00001   0.00003   0.00002   1.88951
   A82        1.87657   0.00000  -0.00001   0.00000  -0.00001   1.87656
   A83        1.88719   0.00000  -0.00001   0.00001   0.00000   1.88720
   A84        1.96261  -0.00001  -0.00007  -0.00005  -0.00012   1.96248
   A85        1.90700   0.00000   0.00003  -0.00001   0.00002   1.90703
   A86        1.90595   0.00000   0.00000   0.00001   0.00001   1.90596
   A87        1.91051   0.00000  -0.00002   0.00002   0.00000   1.91051
   A88        1.91884   0.00001   0.00003   0.00004   0.00007   1.91892
   A89        1.85583   0.00000   0.00003   0.00000   0.00003   1.85586
   A90        2.30558  -0.00003   0.00007  -0.00010  -0.00003   2.30555
   A91        2.14907   0.00003  -0.00006   0.00010   0.00005   2.14911
   A92        1.82854  -0.00001  -0.00001   0.00000  -0.00002   1.82852
   A93        1.91441   0.00001   0.00002   0.00002   0.00005   1.91445
   A94        2.25023  -0.00001  -0.00002  -0.00002  -0.00004   2.25019
   A95        2.11852   0.00000   0.00000   0.00000  -0.00001   2.11851
   A96        1.90109  -0.00001   0.00000  -0.00002  -0.00002   1.90106
   A97        2.19134   0.00000  -0.00003   0.00000  -0.00004   2.19130
   A98        2.19055   0.00001   0.00004   0.00002   0.00006   2.19061
   A99        1.91247   0.00001   0.00001   0.00002   0.00003   1.91251
   A100       2.19041   0.00000   0.00004   0.00001   0.00005   2.19046
   A101       2.17998  -0.00001  -0.00004  -0.00004  -0.00008   2.17990
   A102       1.86824  -0.00001  -0.00002  -0.00002  -0.00004   1.86820
   A103       2.25214   0.00002   0.00016   0.00004   0.00020   2.25233
   A104       2.15971  -0.00001  -0.00012   0.00000  -0.00012   2.15959
   A105       1.80075   0.00003   0.00004   0.00023   0.00027   1.80102
   A106       2.05090   0.00005   0.00061  -0.00017   0.00045   2.05134
   A107       2.21842  -0.00007  -0.00098  -0.00010  -0.00107   2.21735
   A108       1.98203  -0.00004  -0.00010  -0.00046  -0.00057   1.98146
   A109       2.12496   0.00000   0.00007   0.00001   0.00009   2.12505
   A110       2.12350   0.00000  -0.00002  -0.00002  -0.00004   2.12346
   A111       2.03464   0.00000  -0.00006   0.00001  -0.00005   2.03459
   A112       2.21181  -0.00003  -0.00105   0.00068  -0.00037   2.21144
   A113       2.13787  -0.00002   0.00005   0.00000   0.00005   2.13792
   A114       2.07426   0.00001  -0.00005   0.00000  -0.00006   2.07420
   A115       2.06978   0.00001   0.00002   0.00001   0.00002   2.06981
   A116       1.97919   0.00000  -0.00012   0.00006  -0.00006   1.97913
   A117       1.90620  -0.00001  -0.00003   0.00003   0.00000   1.90619
   A118       1.90405   0.00001   0.00006  -0.00003   0.00003   1.90408
   A119       1.82387   0.00001   0.00016  -0.00009   0.00007   1.82394
   A120       1.94325  -0.00001  -0.00006  -0.00002  -0.00007   1.94318
   A121       1.90469   0.00000  -0.00002   0.00005   0.00004   1.90473
   A122       2.10981   0.00003   0.00012   0.00002   0.00014   2.10995
   A123       2.03966  -0.00003   0.00001  -0.00005  -0.00004   2.03962
   A124       2.13298   0.00000  -0.00013   0.00004  -0.00009   2.13289
   A125       2.12242  -0.00006  -0.00007  -0.00030  -0.00038   2.12204
   A126       2.06160   0.00000   0.00000   0.00000   0.00000   2.06161
   A127       2.16212   0.00000  -0.00010  -0.00003  -0.00013   2.16200
   A128       2.04314   0.00000   0.00008   0.00000   0.00008   2.04322
   A129       1.91677   0.00000  -0.00005   0.00000  -0.00004   1.91672
   A130       1.89650   0.00001   0.00005   0.00002   0.00007   1.89658
   A131       1.90572  -0.00001   0.00005   0.00001   0.00006   1.90579
   A132       1.91382   0.00000   0.00002   0.00001   0.00002   1.91384
   A133       1.92741   0.00000  -0.00001  -0.00004  -0.00006   1.92736
   A134       1.90326   0.00000  -0.00006   0.00000  -0.00006   1.90320
   A135       1.90398  -0.00001   0.00001  -0.00003  -0.00002   1.90396
   A136       1.90581   0.00000  -0.00005   0.00005   0.00000   1.90581
   A137       1.97746   0.00000  -0.00002  -0.00003  -0.00006   1.97741
   A138       1.87521   0.00000   0.00004   0.00003   0.00007   1.87528
   A139       1.89407   0.00000  -0.00001  -0.00003  -0.00005   1.89402
   A140       1.90460   0.00000   0.00004   0.00003   0.00006   1.90466
   A141       1.69922   0.00001  -0.00009  -0.00014  -0.00024   1.69898
   A142       1.55067  -0.00001  -0.00042  -0.00017  -0.00060   1.55007
   A143       1.66942   0.00003   0.00043   0.00012   0.00055   1.66997
   A144       1.60478  -0.00004  -0.00041  -0.00029  -0.00070   1.60408
   A145       1.67188   0.00001   0.00008   0.00009   0.00017   1.67205
   A146       1.54934   0.00000  -0.00004   0.00002  -0.00002   1.54932
   A147       1.50056  -0.00001  -0.00010   0.00023   0.00013   1.50069
   A148       1.44833   0.00002  -0.00007   0.00025   0.00018   1.44851
   A149       1.57352  -0.00001  -0.00010  -0.00007  -0.00018   1.57334
   A150       1.61039  -0.00003   0.00008  -0.00021  -0.00013   1.61026
   A151       1.47553   0.00000   0.00010   0.00001   0.00011   1.47564
   A152       1.49438   0.00003   0.00065   0.00018   0.00083   1.49521
   A153       3.16912  -0.00001   0.00012  -0.00017  -0.00005   3.16908
   A154       3.19977   0.00000  -0.00019   0.00009  -0.00010   3.19967
   A155       3.30399  -0.00003  -0.00050  -0.00043  -0.00093   3.30306
   A156       3.22009   0.00001   0.00000  -0.00005  -0.00004   3.22005
   A157       3.30746  -0.00001  -0.00013   0.00002  -0.00011   3.30734
   A158       3.00370   0.00000  -0.00051   0.00009  -0.00042   3.00327
   A159       3.04022   0.00000   0.00008   0.00001   0.00009   3.04030
   A160       3.23196   0.00001   0.00004   0.00009   0.00013   3.23209
    D1        3.11252   0.00000   0.00005  -0.00005   0.00000   3.11252
    D2        1.00585   0.00000  -0.00005  -0.00006  -0.00012   1.00573
    D3       -1.01786   0.00000  -0.00002  -0.00006  -0.00008  -1.01794
    D4        1.02100   0.00000   0.00003  -0.00005  -0.00002   1.02099
    D5       -1.08566   0.00000  -0.00007  -0.00007  -0.00014  -1.08580
    D6       -3.10938   0.00000  -0.00004  -0.00006  -0.00010  -3.10947
    D7       -1.08645   0.00000   0.00004  -0.00006  -0.00002  -1.08647
    D8        3.09007   0.00000  -0.00006  -0.00008  -0.00014   3.08992
    D9        1.06635   0.00000  -0.00003  -0.00008  -0.00011   1.06625
   D10       -2.13285   0.00000  -0.00012  -0.00030  -0.00041  -2.13326
   D11        1.01072   0.00000  -0.00018  -0.00010  -0.00029   1.01043
   D12       -0.01143   0.00000  -0.00003  -0.00030  -0.00034  -0.01177
   D13        3.13214   0.00000  -0.00010  -0.00011  -0.00021   3.13193
   D14        2.00547   0.00000   0.00000  -0.00030  -0.00030   2.00517
   D15       -1.13415   0.00000  -0.00007  -0.00011  -0.00017  -1.13432
   D16       -3.13878   0.00000   0.00002   0.00000   0.00001  -3.13877
   D17        0.02727   0.00000   0.00006   0.00011   0.00017   0.02744
   D18        0.00110   0.00000   0.00007  -0.00017  -0.00010   0.00100
   D19       -3.11604   0.00000   0.00012  -0.00006   0.00006  -3.11598
   D20        3.13996   0.00001  -0.00001   0.00012   0.00011   3.14007
   D21       -0.01694   0.00000   0.00002   0.00003   0.00005  -0.01689
   D22       -0.00013   0.00001  -0.00006   0.00027   0.00021   0.00009
   D23        3.12616   0.00000  -0.00003   0.00018   0.00015   3.12631
   D24       -0.00167  -0.00001  -0.00006   0.00001  -0.00005  -0.00173
   D25        3.09505  -0.00001   0.00011  -0.00013  -0.00002   3.09504
   D26        3.11751  -0.00001  -0.00010  -0.00010  -0.00019   3.11732
   D27       -0.06895  -0.00001   0.00008  -0.00023  -0.00015  -0.06911
   D28       -0.00094  -0.00001   0.00002  -0.00028  -0.00026  -0.00120
   D29       -3.14126   0.00000  -0.00010  -0.00012  -0.00021  -3.14147
   D30       -3.12717  -0.00001  -0.00001  -0.00019  -0.00020  -3.12737
   D31        0.01570   0.00000  -0.00013  -0.00003  -0.00015   0.01555
   D32        0.00158   0.00001   0.00003   0.00017   0.00019   0.00177
   D33       -3.09671   0.00001  -0.00017   0.00030   0.00013  -3.09659
   D34       -3.14132   0.00000   0.00015   0.00000   0.00015  -3.14118
   D35        0.04357   0.00000  -0.00005   0.00013   0.00008   0.04365
   D36        1.99722   0.00000   0.00082   0.00023   0.00105   1.99827
   D37       -2.61583   0.00001   0.00085   0.00030   0.00115  -2.61468
   D38        0.43539  -0.00001   0.00081   0.00021   0.00102   0.43641
   D39       -1.04300   0.00000   0.00074   0.00022   0.00096  -1.04203
   D40       -1.19725   0.00000   0.00104   0.00007   0.00111  -1.19614
   D41        0.47288   0.00001   0.00107   0.00014   0.00121   0.47409
   D42       -2.75908  -0.00001   0.00104   0.00005   0.00108  -2.75800
   D43        2.04572   0.00000   0.00096   0.00006   0.00102   2.04674
   D44        1.06677   0.00000   0.00002  -0.00001   0.00001   1.06678
   D45       -3.09678   0.00000   0.00008  -0.00001   0.00007  -3.09671
   D46       -1.04394   0.00000   0.00005  -0.00003   0.00002  -1.04391
   D47       -1.03402   0.00000   0.00006  -0.00002   0.00004  -1.03399
   D48        1.08561   0.00000   0.00012  -0.00002   0.00009   1.08571
   D49        3.13846   0.00000   0.00009  -0.00004   0.00005   3.13850
   D50       -3.12258   0.00000  -0.00001  -0.00002  -0.00003  -3.12260
   D51       -1.00294   0.00000   0.00005  -0.00002   0.00003  -1.00291
   D52        1.04990   0.00000   0.00002  -0.00004  -0.00002   1.04988
   D53       -1.05875   0.00000   0.00011  -0.00011   0.00001  -1.05875
   D54        1.06088   0.00000   0.00006  -0.00006   0.00000   1.06088
   D55       -3.14007   0.00000   0.00004  -0.00005  -0.00002  -3.14009
   D56        3.09570   0.00000   0.00011  -0.00011   0.00000   3.09571
   D57       -1.06785   0.00000   0.00006  -0.00006   0.00000  -1.06786
   D58        1.01438   0.00000   0.00004  -0.00006  -0.00002   1.01437
   D59        1.06326   0.00000  -0.00004  -0.00009  -0.00013   1.06313
   D60       -3.10029   0.00000  -0.00010  -0.00004  -0.00014  -3.10043
   D61       -1.01805   0.00000  -0.00012  -0.00004  -0.00015  -1.01821
   D62       -0.94082   0.00000   0.00122  -0.00006   0.00117  -0.93966
   D63        2.15656   0.00001   0.00119  -0.00003   0.00116   2.15772
   D64       -3.08021   0.00000   0.00118  -0.00008   0.00110  -3.07911
   D65        0.01717   0.00001   0.00115  -0.00006   0.00110   0.01827
   D66        1.14902  -0.00001   0.00153  -0.00012   0.00140   1.15043
   D67       -2.03678   0.00000   0.00150  -0.00010   0.00140  -2.03538
   D68        2.96870   0.00001   0.00139   0.00017   0.00156   2.97027
   D69       -0.12596   0.00000   0.00143   0.00014   0.00157  -0.12438
   D70       -2.98451  -0.00002  -0.00066  -0.00014  -0.00079  -2.98530
   D71        0.11277  -0.00001  -0.00069  -0.00011  -0.00080   0.11197
   D72        0.08141   0.00000  -0.00239  -0.00037  -0.00276   0.07865
   D73       -0.04563   0.00000  -0.00105  -0.00025  -0.00130  -0.04693
   D74        2.35347   0.00004  -0.00099  -0.00037  -0.00135   2.35212
   D75       -1.03467   0.00000   0.00010  -0.00005   0.00004  -1.03463
   D76        1.08619   0.00000   0.00010  -0.00004   0.00005   1.08624
   D77        3.10687   0.00000   0.00016  -0.00005   0.00011   3.10698
   D78       -3.12720   0.00000   0.00007  -0.00003   0.00003  -3.12716
   D79       -1.00633   0.00000   0.00007  -0.00002   0.00005  -1.00629
   D80        1.01435   0.00000   0.00013  -0.00002   0.00011   1.01445
   D81        1.07263   0.00000   0.00005  -0.00004   0.00001   1.07264
   D82       -3.08969   0.00000   0.00005  -0.00002   0.00003  -3.08967
   D83       -1.06901   0.00000   0.00011  -0.00003   0.00008  -1.06893
   D84       -0.24364   0.00000   0.00001   0.00057   0.00057  -0.24307
   D85        2.87838   0.00000   0.00022   0.00067   0.00089   2.87928
   D86       -2.36370   0.00001  -0.00002   0.00058   0.00057  -2.36313
   D87        0.75832   0.00001   0.00020   0.00068   0.00089   0.75921
   D88        1.89375   0.00000  -0.00004   0.00055   0.00051   1.89426
   D89       -1.26741   0.00000   0.00018   0.00065   0.00083  -1.26658
   D90        3.11872   0.00000   0.00007  -0.00015  -0.00007   3.11865
   D91        0.01526   0.00000   0.00031  -0.00003   0.00029   0.01555
   D92       -0.00577   0.00000  -0.00012  -0.00024  -0.00035  -0.00612
   D93       -3.10923   0.00000   0.00013  -0.00012   0.00001  -3.10922
   D94       -3.11764   0.00000  -0.00007   0.00018   0.00011  -3.11753
   D95       -0.01557   0.00000  -0.00040   0.00000  -0.00040  -0.01596
   D96        0.00915   0.00000   0.00010   0.00025   0.00035   0.00951
   D97        3.11123   0.00000  -0.00023   0.00008  -0.00015   3.11108
   D98        0.00028   0.00000   0.00009   0.00014   0.00023   0.00051
   D99       -2.92083  -0.00001  -0.00061  -0.00019  -0.00080  -2.92163
   D100       3.10725   0.00000  -0.00013   0.00003  -0.00010   3.10715
   D101       0.18614  -0.00001  -0.00083  -0.00030  -0.00113   0.18501
   D102      -0.00942   0.00000  -0.00005  -0.00018  -0.00023  -0.00965
   D103       3.08055  -0.00001  -0.00022  -0.00017  -0.00039   3.08015
   D104      -3.11146   0.00000   0.00028   0.00000   0.00028  -3.11118
   D105      -0.02150   0.00000   0.00011   0.00001   0.00012  -0.02138
   D106       0.00559   0.00000  -0.00002   0.00003   0.00001   0.00560
   D107       2.92747   0.00001   0.00062   0.00035   0.00098   2.92845
   D108      -3.08490   0.00001   0.00014   0.00002   0.00016  -3.08474
   D109      -0.16303   0.00001   0.00079   0.00035   0.00114  -0.16189
   D110      -0.50919   0.00000  -0.00006  -0.00013  -0.00018  -0.50938
   D111      -2.07269   0.00001   0.00037   0.00005   0.00042  -2.07227
   D112       1.15829   0.00002   0.00037   0.00000   0.00037   1.15866
   D113       2.77030  -0.00001   0.00046  -0.00022   0.00024   2.77054
   D114       2.89267  -0.00001  -0.00085  -0.00051  -0.00136   2.89131
   D115       1.32917   0.00000  -0.00042  -0.00033  -0.00075   1.32842
   D116      -1.72304   0.00001  -0.00042  -0.00038  -0.00080  -1.72384
   D117      -0.11103  -0.00002  -0.00033  -0.00060  -0.00093  -0.11196
   D118      -1.05190   0.00000   0.00011  -0.00008   0.00003  -1.05187
   D119       3.10623   0.00000   0.00016  -0.00006   0.00010   3.10633
   D120       1.08302   0.00000   0.00011  -0.00006   0.00005   1.08307
   D121       1.05581   0.00000   0.00008  -0.00005   0.00003   1.05584
   D122      -1.06924   0.00000   0.00013  -0.00004   0.00010  -1.06915
   D123      -3.09245   0.00000   0.00008  -0.00003   0.00005  -3.09241
   D124      -3.13369   0.00000   0.00010  -0.00006   0.00004  -3.13365
   D125       1.02444   0.00000   0.00016  -0.00004   0.00011   1.02455
   D126      -0.99877   0.00000   0.00010  -0.00004   0.00006  -0.99871
   D127       0.47442   0.00000   0.00090  -0.00015   0.00075   0.47517
   D128      -2.66657   0.00000   0.00097   0.00012   0.00109  -2.66548
   D129       2.59748   0.00000   0.00088  -0.00019   0.00069   2.59818
   D130      -0.54350   0.00000   0.00095   0.00009   0.00103  -0.54247
   D131      -1.65319   0.00000   0.00092  -0.00015   0.00077  -1.65242
   D132       1.48901   0.00001   0.00099   0.00012   0.00111   1.49011
   D133      -3.13352   0.00000   0.00020   0.00009   0.00029  -3.13323
   D134      -0.00046   0.00000  -0.00027   0.00007  -0.00021  -0.00067
   D135       0.00755  -0.00001   0.00014  -0.00015  -0.00001   0.00754
   D136       3.14060  -0.00001  -0.00033  -0.00017  -0.00050   3.14010
   D137       3.13339   0.00000  -0.00016  -0.00013  -0.00029   3.13310
   D138       0.01308   0.00000  -0.00047  -0.00001  -0.00048   0.01260
   D139      -0.00774   0.00000  -0.00011   0.00008  -0.00003  -0.00777
   D140      -3.12805   0.00001  -0.00042   0.00020  -0.00022  -3.12827
   D141      -0.00463   0.00001  -0.00013   0.00017   0.00004  -0.00460
   D142       3.05366   0.00002   0.00000   0.00052   0.00052   3.05419
   D143      -3.13845   0.00001   0.00030   0.00019   0.00049  -3.13796
   D144      -0.08015   0.00002   0.00043   0.00054   0.00098  -0.07917
   D145       0.00520   0.00000   0.00003   0.00003   0.00005   0.00526
   D146      -3.11001   0.00001  -0.00032   0.00021  -0.00011  -3.11013
   D147       3.12553   0.00000   0.00034  -0.00010   0.00024   3.12577
   D148       0.01031   0.00000  -0.00001   0.00008   0.00008   0.01038
   D149      -0.00039  -0.00001   0.00006  -0.00012  -0.00006  -0.00045
   D150      -3.06419  -0.00002  -0.00008  -0.00045  -0.00053  -3.06472
   D151       3.11502  -0.00001   0.00041  -0.00030   0.00011   3.11513
   D152       0.05122  -0.00002   0.00027  -0.00063  -0.00036   0.05086
   D153      -1.52238  -0.00002  -0.00158  -0.00038  -0.00197  -1.52435
   D154       0.17547  -0.00001  -0.00172  -0.00055  -0.00227   0.17320
   D155       1.66261  -0.00002  -0.00184  -0.00029  -0.00213   1.66047
   D156      -3.12711   0.00002  -0.00118  -0.00010  -0.00127  -3.12838
   D157       1.52340  -0.00001  -0.00142   0.00002  -0.00140   1.52200
   D158      -3.06193   0.00000  -0.00156  -0.00014  -0.00170  -3.06363
   D159      -1.57479  -0.00001  -0.00168   0.00011  -0.00157  -1.57636
   D160      -0.08133   0.00003  -0.00101   0.00031  -0.00071  -0.08203
   D161      -0.00040   0.00001   0.00146   0.00037   0.00183   0.00144
   D162      -2.53345   0.00004   0.00228   0.00044   0.00271  -2.53074
   D163       1.74075   0.00001   0.00020   0.00030   0.00050   1.74125
   D164       0.04301   0.00000   0.00030   0.00044   0.00075   0.04376
   D165      -1.45662   0.00001   0.00041   0.00020   0.00061  -1.45601
   D166      -2.94680  -0.00003  -0.00024   0.00000  -0.00024  -2.94704
   D167      -0.62832   0.00000   0.00062   0.00026   0.00088  -0.62744
   D168      -2.32606  -0.00001   0.00072   0.00041   0.00112  -2.32494
   D169       2.45749   0.00000   0.00082   0.00017   0.00099   2.45848
   D170       0.96732  -0.00004   0.00018  -0.00004   0.00014   0.96745
   D171       0.82496   0.00001   0.00053  -0.00042   0.00011   0.82507
   D172      -2.33134   0.00001   0.00038  -0.00013   0.00025  -2.33109
   D173       0.09027  -0.00001  -0.00014   0.00037   0.00023   0.09051
   D174      -3.10636   0.00000   0.00021   0.00044   0.00065  -3.10571
   D175      -3.03732  -0.00001   0.00001   0.00009   0.00010  -3.03722
   D176       0.04922   0.00000   0.00036   0.00016   0.00052   0.04974
   D177      -1.14109  -0.00001  -0.00216  -0.00166  -0.00382  -1.14491
   D178       0.90357  -0.00001  -0.00213  -0.00162  -0.00375   0.89983
   D179       3.03022   0.00000  -0.00213  -0.00157  -0.00370   3.02652
   D180       1.98652  -0.00001  -0.00231  -0.00138  -0.00368   1.98284
   D181      -2.25200  -0.00001  -0.00228  -0.00133  -0.00361  -2.25561
   D182      -0.12535   0.00000  -0.00228  -0.00129  -0.00357  -0.12892
   D183       3.10029   0.00000  -0.00081   0.00026  -0.00055   3.09973
   D184       1.41867  -0.00001  -0.00092   0.00023  -0.00069   1.41798
   D185      -1.63642   0.00000  -0.00086   0.00031  -0.00055  -1.63698
   D186      -0.16430   0.00000  -0.00074   0.00035  -0.00039  -0.16469
   D187      -1.52980  -0.00002  -0.00081   0.00035  -0.00047  -1.53026
   D188       0.49632  -0.00001  -0.00070   0.00028  -0.00042   0.49590
   D189       2.57684  -0.00001  -0.00070   0.00035  -0.00035   2.57648
   D190       1.66671  -0.00002  -0.00116   0.00028  -0.00088   1.66582
   D191      -2.59036  -0.00001  -0.00105   0.00021  -0.00083  -2.59119
   D192      -0.50984  -0.00001  -0.00105   0.00028  -0.00077  -0.51061
   D193       0.87140  -0.00002   0.00034  -0.00045  -0.00011   0.87130
   D194      -2.31057  -0.00001   0.00052  -0.00031   0.00021  -2.31035
   D195      -1.20273  -0.00001   0.00034  -0.00046  -0.00012  -1.20285
   D196       1.89849   0.00000   0.00051  -0.00031   0.00020   1.89869
   D197       3.02663  -0.00001   0.00029  -0.00046  -0.00017   3.02646
   D198      -0.15534   0.00000   0.00047  -0.00032   0.00015  -0.15519
   D199       0.87914   0.00000  -0.00079  -0.00012  -0.00090   0.87823
   D200      -2.21988  -0.00001  -0.00098  -0.00027  -0.00124  -2.22112
   D201       0.00357  -0.00001  -0.00019  -0.00006  -0.00025   0.00332
   D202      -2.93888   0.00000  -0.00009   0.00009   0.00000  -2.93887
   D203       3.10421   0.00000   0.00000   0.00008   0.00008   3.10428
   D204       0.16176   0.00001   0.00010   0.00024   0.00033   0.16209
   D205       2.16401   0.00001   0.00136  -0.00015   0.00122   2.16523
   D206      -2.56842   0.00000   0.00094  -0.00032   0.00062  -2.56781
   D207       0.49735  -0.00002   0.00089  -0.00030   0.00060   0.49794
   D208      -1.12066   0.00002   0.00089  -0.00006   0.00082  -1.11984
   D209      -2.43786   0.00000  -0.00193  -0.00021  -0.00214  -2.44001
   D210      -0.34450   0.00000  -0.00190  -0.00020  -0.00210  -0.34660
   D211       1.72957   0.00000  -0.00191  -0.00017  -0.00208   1.72748
   D212       0.90094   0.00001  -0.00182  -0.00006  -0.00188   0.89906
   D213       2.99430   0.00001  -0.00179  -0.00004  -0.00183   2.99246
   D214      -1.21482   0.00001  -0.00180  -0.00002  -0.00182  -1.21664
         Item               Value     Threshold  Converged?
 Maximum Force            0.000076     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.013345     0.001800     NO 
 RMS     Displacement     0.001791     0.001200     NO 
 Predicted change in Energy=-5.183841D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.132118   -2.723441   -3.370448
      2          6           0       -3.385529   -1.375401   -3.548783
      3          6           0       -2.130843   -1.259656   -2.726663
      4          6           0       -1.725526   -0.344902   -1.764217
      5          7           0       -1.066077   -2.167534   -2.831585
      6          6           0       -0.077461   -1.784139   -1.953506
      7          7           0       -0.445833   -0.680140   -1.290982
      8          6           0       -5.234920   -0.759424   -0.113182
      9          6           0       -5.852443    0.291068    0.835101
     10          6           0       -5.154182    1.671276    0.739619
     11          6           0       -3.683321    1.557925    1.116028
     12          8           0       -3.311096    1.045062    2.211605
     13          8           0       -2.802355    1.987965    0.189581
     14          6           0       -2.251759   -3.811097    3.279819
     15          6           0       -0.825270   -3.582290    3.825940
     16          6           0       -0.048420   -2.542920    3.059367
     17          6           0       -0.246683   -1.928373    1.832393
     18          7           0        1.129994   -1.964441    3.561655
     19          6           0        1.593724   -1.035867    2.662140
     20          7           0        0.778068   -0.996830    1.599684
     21          6           0        4.642955   -4.050852   -1.281226
     22          6           0        5.118835   -2.658304   -1.748928
     23          6           0        4.093755   -1.585624   -1.495273
     24          6           0        3.085307   -1.467921   -0.550238
     25          7           0        3.999103   -0.417850   -2.266432
     26          6           0        2.961678    0.348205   -1.789978
     27          7           0        2.391228   -0.267707   -0.747811
     28          1           0       -5.049132   -2.732112   -3.971198
     29          1           0       -4.407992   -2.881058   -2.321817
     30          1           0       -3.519619   -3.576270   -3.694309
     31          1           0       -4.049965   -0.552266   -3.264451
     32          1           0       -3.151571   -1.230590   -4.614541
     33          1           0       -2.265492    0.502976   -1.372535
     34          1           0       -1.038391   -2.975000   -3.440105
     35          1           0        0.853438   -2.313006   -1.834699
     36          1           0       -4.179547   -0.937285    0.127706
     37          1           0       -5.297154   -0.427144   -1.159049
     38          1           0       -5.767072   -1.716618   -0.031529
     39          1           0       -6.919234    0.417448    0.603585
     40          1           0       -5.782156   -0.062622    1.871237
     41          1           0       -5.235488    2.085022   -0.271513
     42          1           0       -5.637225    2.369717    1.436675
     43          1           0       -2.837459   -2.885005    3.308014
     44          1           0       -2.770038   -4.563694    3.884368
     45          1           0       -2.228500   -4.172757    2.243989
     46          1           0       -0.892958   -3.272809    4.879682
     47          1           0       -0.276278   -4.536401    3.817267
     48          1           0       -1.050789   -2.060861    1.129552
     49          1           0        1.548347   -2.172190    4.459548
     50          1           0        2.449770   -0.397306    2.803986
     51          1           0        4.435406   -4.059812   -0.204215
     52          1           0        3.731578   -4.355796   -1.809330
     53          1           0        5.416589   -4.802499   -1.474329
     54          1           0        5.351450   -2.696234   -2.823150
     55          1           0        6.059590   -2.406801   -1.237406
     56          1           0        2.811844   -2.150496    0.235142
     57          1           0        4.586107   -0.185910   -3.057557
     58          1           0        2.636685    1.287396   -2.203688
     59          8           0       -0.673198    1.260267    1.057890
     60          1           0       -0.985880    0.868388    1.899812
     61          1           0       -1.697871    1.676567    0.547602
     62          6           0        3.086774    2.680372    1.330335
     63          8           0        2.492633    1.599069    1.606435
     64          7           0        2.409138    3.777205    0.861154
     65          6           0        0.948245    3.812822    0.752393
     66          6           0        0.423501    3.267211   -0.581037
     67          8           0        0.818518    2.135166   -1.028906
     68          7           0       -0.499516    4.011536   -1.222911
     69          1           0        0.513390    3.149852    1.510771
     70          1           0        0.600612    4.836618    0.928602
     71          1           0        2.933246    4.610758    0.624176
     72          1           0       -0.791739    4.884165   -0.795435
     73          6           0       -1.285905    3.532079   -2.374630
     74          1           0       -1.381766    4.330943   -3.117044
     75          1           0       -0.770574    2.678411   -2.818392
     76          1           0       -2.274858    3.211836   -2.027412
     77          6           0        4.585671    2.837219    1.519021
     78          1           0        4.820936    2.775021    2.588074
     79          1           0        5.099820    2.008730    1.021038
     80          1           0        4.974059    3.785109    1.131986
     81         27           0        0.790027    0.401328    0.171643
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009058      0.0742967      0.0674919
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.1962357745 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34246 LenP2D=  125255.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000448   -0.000050    0.000044 Ang=  -0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1899.44095840     A.U. after   16 cycles
            NFock= 16  Conv=0.50D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7603 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7603,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34246 LenP2D=  125255.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000004185    0.000012531    0.000013959
      3        6          -0.000019082   -0.000041998   -0.000018192
      4        6          -0.000000089    0.000002853    0.000000222
      5        7           0.000025667    0.000025167    0.000001262
      6        6          -0.000034739   -0.000011141    0.000013101
      7        7           0.000028674    0.000028159    0.000016020
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000883    0.000026643    0.000008722
     10        6           0.000018312   -0.000055170   -0.000009237
     11        6          -0.000024149    0.000036981    0.000014923
     12        8           0.000023093   -0.000021590    0.000008894
     13        8           0.000039505   -0.000017928    0.000023596
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001484   -0.000001724    0.000018359
     16        6           0.000056730    0.000039319   -0.000030222
     17        6          -0.000015895   -0.000047835   -0.000000165
     18        7          -0.000029842   -0.000008907   -0.000001463
     19        6           0.000012460   -0.000003150    0.000031070
     20        7          -0.000009356    0.000023237   -0.000024821
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000005241   -0.000000758   -0.000014694
     23        6           0.000039317   -0.000040632    0.000048928
     24        6          -0.000031024   -0.000019297   -0.000015415
     25        7           0.000000731    0.000023587   -0.000014918
     26        6           0.000016865   -0.000022764   -0.000043737
     27        7          -0.000017692    0.000025191    0.000036195
     28        1          -0.000001121    0.000002001    0.000001724
     29        1          -0.000000298   -0.000000301   -0.000000073
     30        1          -0.000002400    0.000003606    0.000002239
     31        1          -0.000003573    0.000002686   -0.000000492
     32        1           0.000002721   -0.000004191   -0.000002648
     33        1          -0.000006320    0.000008906   -0.000000506
     34        1          -0.000003157   -0.000003012    0.000003940
     35        1          -0.000002698    0.000001672   -0.000003409
     36        1          -0.000002919   -0.000000729    0.000003574
     37        1           0.000000721    0.000000663   -0.000001025
     38        1          -0.000003861   -0.000004278   -0.000004743
     39        1          -0.000001130   -0.000004566    0.000002241
     40        1           0.000002380   -0.000005666   -0.000002192
     41        1          -0.000004090    0.000007349   -0.000003041
     42        1          -0.000007886    0.000015821   -0.000003025
     43        1           0.000002190    0.000001800   -0.000003805
     44        1          -0.000000014   -0.000000228   -0.000000322
     45        1           0.000001500    0.000002573   -0.000001210
     46        1          -0.000005657   -0.000000426    0.000000414
     47        1          -0.000001612    0.000001096   -0.000007056
     48        1          -0.000000719    0.000002845   -0.000001612
     49        1           0.000000662   -0.000001043   -0.000000245
     50        1          -0.000004505   -0.000001456   -0.000002862
     51        1           0.000003988   -0.000001116    0.000001166
     52        1           0.000003231   -0.000003698    0.000000474
     53        1           0.000002926   -0.000002310    0.000000416
     54        1           0.000003882    0.000002244   -0.000000900
     55        1           0.000000233    0.000003983    0.000000015
     56        1          -0.000001941    0.000006171   -0.000002557
     57        1          -0.000003566    0.000003374    0.000005716
     58        1          -0.000015364    0.000012055    0.000014055
     59        8          -0.000003369   -0.000005811   -0.000053783
     60        1           0.000024266    0.000021231   -0.000011094
     61        1          -0.000041928   -0.000015902   -0.000001383
     62        6           0.000027686   -0.000003658    0.000039723
     63        8          -0.000061244    0.000027722   -0.000027347
     64        7           0.000004246   -0.000010255   -0.000024787
     65        6          -0.000004931   -0.000003839    0.000005478
     66        6          -0.000020862   -0.000016970   -0.000034800
     67        8           0.000005896    0.000053543    0.000045943
     68        7           0.000010178   -0.000004982    0.000007029
     69        1          -0.000000761    0.000006795    0.000005546
     70        1          -0.000000579    0.000000103    0.000000239
     71        1           0.000000082    0.000001591    0.000009100
     72        1          -0.000011360    0.000004156   -0.000008269
     73        6          -0.000004899   -0.000002407    0.000003005
     74        1           0.000003896    0.000002094    0.000003211
     75        1          -0.000003903    0.000001090   -0.000002501
     76        1          -0.000001559   -0.000004071   -0.000004944
     77        6          -0.000003127    0.000008000    0.000005389
     78        1           0.000003962   -0.000006988   -0.000004818
     79        1          -0.000005378    0.000000857   -0.000007681
     80        1          -0.000001330   -0.000001152    0.000001399
     81       27           0.000066599   -0.000055740   -0.000001585
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000066599 RMS     0.000017483

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000047831 RMS     0.000009686
 Search for a local minimum.
 Step number  33 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
 DE= -1.22D-07 DEPred=-5.18D-07 R= 2.35D-01
 Trust test= 2.35D-01 RLast= 1.52D-02 DXMaxT set to 6.36D-01
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00090   0.00141   0.00228   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00242   0.00253   0.00348   0.00356
     Eigenvalues ---    0.00408   0.00484   0.00531   0.00583   0.00719
     Eigenvalues ---    0.00768   0.00857   0.01120   0.01169   0.01288
     Eigenvalues ---    0.01359   0.01380   0.01426   0.01492   0.01553
     Eigenvalues ---    0.01751   0.01785   0.01826   0.01837   0.01853
     Eigenvalues ---    0.01910   0.01927   0.01979   0.02029   0.02108
     Eigenvalues ---    0.02186   0.02215   0.02256   0.02280   0.02303
     Eigenvalues ---    0.02356   0.02516   0.02614   0.02730   0.02998
     Eigenvalues ---    0.03048   0.03498   0.03602   0.03907   0.03932
     Eigenvalues ---    0.04028   0.04158   0.04273   0.04398   0.04755
     Eigenvalues ---    0.04962   0.05171   0.05332   0.05354   0.05372
     Eigenvalues ---    0.05384   0.05395   0.05404   0.05431   0.05483
     Eigenvalues ---    0.05506   0.05509   0.05520   0.05540   0.05749
     Eigenvalues ---    0.06096   0.06414   0.06792   0.06907   0.06984
     Eigenvalues ---    0.07139   0.07467   0.07519   0.07710   0.07826
     Eigenvalues ---    0.08173   0.08311   0.08629   0.09079   0.09115
     Eigenvalues ---    0.09360   0.09512   0.09570   0.09749   0.10053
     Eigenvalues ---    0.10592   0.10823   0.11765   0.12233   0.12650
     Eigenvalues ---    0.12818   0.12837   0.13000   0.13055   0.13792
     Eigenvalues ---    0.15215   0.15709   0.15823   0.15948   0.15970
     Eigenvalues ---    0.15975   0.15988   0.15989   0.15991   0.15995
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16006   0.16009   0.16010   0.16019
     Eigenvalues ---    0.16024   0.16052   0.16062   0.16184   0.16240
     Eigenvalues ---    0.16304   0.17179   0.17577   0.20337   0.20772
     Eigenvalues ---    0.20981   0.21694   0.21949   0.22150   0.22472
     Eigenvalues ---    0.22672   0.22792   0.22949   0.23167   0.23509
     Eigenvalues ---    0.23573   0.23973   0.24268   0.24485   0.24639
     Eigenvalues ---    0.24807   0.24976   0.25024   0.26659   0.27399
     Eigenvalues ---    0.27787   0.28030   0.28119   0.28131   0.28233
     Eigenvalues ---    0.29566   0.30357   0.30699   0.31445   0.31596
     Eigenvalues ---    0.31724   0.33595   0.33628   0.33642   0.33684
     Eigenvalues ---    0.33693   0.33755   0.33761   0.33773   0.33806
     Eigenvalues ---    0.33861   0.33982   0.33986   0.34020   0.34024
     Eigenvalues ---    0.34044   0.34059   0.34083   0.34096   0.34101
     Eigenvalues ---    0.34143   0.34165   0.34173   0.34177   0.34211
     Eigenvalues ---    0.34233   0.34240   0.34259   0.34291   0.34305
     Eigenvalues ---    0.34604   0.35133   0.35389   0.36036   0.36300
     Eigenvalues ---    0.36312   0.36341   0.36366   0.36394   0.39054
     Eigenvalues ---    0.39503   0.39741   0.42390   0.42593   0.42694
     Eigenvalues ---    0.45074   0.45163   0.45327   0.45493   0.45594
     Eigenvalues ---    0.45607   0.45703   0.46544   0.48646   0.48927
     Eigenvalues ---    0.49045   0.49096   0.49999   0.54855   0.55051
     Eigenvalues ---    0.55392   0.55677   0.55891   0.71515   0.71651
     Eigenvalues ---    0.752841000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-1.06063605D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22945    0.10119   -0.40932   -0.10630    0.18498
 Iteration  1 RMS(Cart)=  0.00099363 RMS(Int)=  0.00000079
 Iteration  2 RMS(Cart)=  0.00000100 RMS(Int)=  0.00000022
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000022
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00001   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00001   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00001   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833  -0.00001   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00000   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00001   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00001   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00001   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93146  -0.00001   0.00004  -0.00002   0.00002   2.93148
    R2        2.07172   0.00000   0.00001   0.00000   0.00001   2.07173
    R3        2.07059   0.00000  -0.00001   0.00001  -0.00001   2.07058
    R4        2.07643   0.00000  -0.00001   0.00000   0.00000   2.07642
    R5        2.84309   0.00000  -0.00001   0.00000  -0.00001   2.84308
    R6        2.06998   0.00000   0.00000   0.00000   0.00000   2.06998
    R7        2.08003   0.00000   0.00000   0.00000   0.00000   2.08002
    R8        2.62350  -0.00001  -0.00003   0.00000  -0.00003   2.62346
    R9        2.65167   0.00002   0.00004   0.00002   0.00006   2.65173
   R10        2.65501   0.00001   0.00004  -0.00001   0.00003   2.65505
   R11        2.03869   0.00000   0.00000  -0.00001  -0.00001   2.03868
   R12        2.60164  -0.00001  -0.00003   0.00000  -0.00003   2.60161
   R13        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   R14        2.53072  -0.00001  -0.00001  -0.00001  -0.00002   2.53070
   R15        2.03564   0.00000   0.00000   0.00000   0.00000   2.03564
   R16        4.15576   0.00002   0.00026   0.00050   0.00075   4.15652
   R17        2.91784   0.00000   0.00006  -0.00001   0.00004   2.91789
   R18        2.07309   0.00000   0.00000  -0.00001   0.00000   2.07308
   R19        2.07708   0.00000  -0.00001   0.00000  -0.00001   2.07707
   R20        2.07532   0.00000  -0.00001   0.00000  -0.00002   2.07531
   R21        2.92856   0.00002  -0.00009   0.00006  -0.00003   2.92853
   R22        2.07665   0.00000   0.00000   0.00000   0.00000   2.07665
   R23        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R24        2.87708  -0.00001   0.00006  -0.00006   0.00000   2.87708
   R25        2.07025  -0.00001   0.00001  -0.00001   0.00000   2.07025
   R26        2.07615   0.00000   0.00001  -0.00001   0.00000   2.07615
   R27        2.39173   0.00000  -0.00002  -0.00015  -0.00016   2.39157
   R28        2.54892   0.00001  -0.00003   0.00019   0.00017   2.54908
   R29        4.44590  -0.00001   0.00031   0.00321   0.00352   4.44943
   R30        2.27163  -0.00003  -0.00004  -0.00205  -0.00209   2.26954
   R31        2.91868   0.00001   0.00001   0.00002   0.00003   2.91871
   R32        2.07137   0.00000   0.00000   0.00000   0.00000   2.07137
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07378   0.00000   0.00000   0.00000   0.00000   2.07378
   R35        2.84805   0.00000   0.00000   0.00000   0.00000   2.84805
   R36        2.07933   0.00000   0.00000   0.00000   0.00000   2.07932
   R37        2.08024   0.00000  -0.00001   0.00000  -0.00001   2.08023
   R38        2.62015   0.00002  -0.00003   0.00002  -0.00001   2.62014
   R39        2.65612  -0.00002   0.00009  -0.00003   0.00006   2.65618
   R40        2.65373  -0.00002  -0.00003  -0.00002  -0.00006   2.65367
   R41        2.03365   0.00000   0.00000   0.00000  -0.00001   2.03365
   R42        2.59548   0.00001  -0.00003   0.00003   0.00001   2.59549
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91263
   R44        2.53226  -0.00001   0.00000  -0.00002  -0.00002   2.53224
   R45        2.03591   0.00000   0.00002  -0.00001   0.00001   2.03592
   R46        3.77675   0.00001  -0.00031  -0.00003  -0.00034   3.77641
   R47        2.91802   0.00001   0.00003   0.00001   0.00004   2.91806
   R48        2.07277   0.00000   0.00000   0.00000  -0.00001   2.07277
   R49        2.07224   0.00000  -0.00001   0.00000  -0.00001   2.07223
   R50        2.07076   0.00000   0.00000   0.00000   0.00000   2.07076
   R51        2.84451   0.00000   0.00001   0.00000   0.00001   2.84452
   R52        2.07827   0.00000  -0.00001   0.00000  -0.00001   2.07826
   R53        2.07864   0.00000  -0.00001   0.00000  -0.00001   2.07863
   R54        2.62115   0.00003  -0.00003   0.00003   0.00001   2.62115
   R55        2.65057  -0.00003   0.00005  -0.00004   0.00001   2.65058
   R56        2.64649  -0.00002  -0.00001  -0.00002  -0.00004   2.64645
   R57        2.03311   0.00001   0.00001   0.00001   0.00001   2.03313
   R58        2.59801   0.00001  -0.00004   0.00003  -0.00001   2.59800
   R59        1.91250   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52890  -0.00001   0.00003  -0.00001   0.00002   2.52892
   R61        2.03429   0.00000   0.00000   0.00000   0.00000   2.03429
   R62        3.71121  -0.00001   0.00020   0.00004   0.00024   3.71145
   R63        1.85171  -0.00001  -0.00004  -0.00005  -0.00008   1.85163
   R64        2.30179   0.00002   0.00007   0.00190   0.00197   2.30375
   R65        3.61735   0.00000  -0.00001   0.00000  -0.00002   3.61733
   R66        2.38918   0.00002   0.00000   0.00002   0.00002   2.38920
   R67        2.59269   0.00000   0.00001   0.00000   0.00001   2.59270
   R68        2.87021  -0.00001   0.00002  -0.00001   0.00000   2.87021
   R69        4.77771  -0.00003   0.00107  -0.00177  -0.00069   4.77702
   R70        2.76915   0.00001   0.00000   0.00001   0.00001   2.76916
   R71        1.91381   0.00000   0.00000   0.00000   0.00000   1.91382
   R72        2.89756  -0.00001   0.00002  -0.00003  -0.00001   2.89755
   R73        2.07334   0.00000  -0.00003   0.00002  -0.00001   2.07333
   R74        2.07014   0.00000   0.00000   0.00000   0.00000   2.07014
   R75        2.41867   0.00004   0.00003   0.00000   0.00003   2.41870
   R76        2.54797   0.00001   0.00002   0.00002   0.00004   2.54801
   R77        3.98563  -0.00002  -0.00012  -0.00015  -0.00026   3.98537
   R78        1.91750   0.00000   0.00000   0.00000   0.00000   1.91750
   R79        2.78678   0.00000  -0.00002  -0.00001  -0.00003   2.78675
   R80        2.06884   0.00000   0.00000   0.00000   0.00000   2.06884
   R81        2.06252   0.00000   0.00000   0.00000   0.00000   2.06252
   R82        2.07108   0.00000   0.00001  -0.00001   0.00001   2.07109
   R83        2.07189   0.00000   0.00001   0.00001   0.00002   2.07192
   R84        2.06899  -0.00001  -0.00002  -0.00001  -0.00003   2.06896
   R85        2.06935   0.00000   0.00000   0.00000   0.00001   2.06935
    A1        1.92458   0.00000  -0.00001   0.00001   0.00000   1.92458
    A2        1.93500   0.00000   0.00000   0.00000  -0.00001   1.93499
    A3        1.95229   0.00001  -0.00003   0.00002  -0.00001   1.95228
    A4        1.88882   0.00000   0.00001   0.00000   0.00001   1.88883
    A5        1.87404   0.00000   0.00002  -0.00002   0.00000   1.87403
    A6        1.88681   0.00000   0.00001  -0.00001   0.00000   1.88681
    A7        1.98821  -0.00001  -0.00006  -0.00001  -0.00008   1.98814
    A8        1.90841   0.00000   0.00001  -0.00002  -0.00002   1.90840
    A9        1.90491   0.00001  -0.00003   0.00004   0.00001   1.90493
   A10        1.88200   0.00000   0.00009  -0.00001   0.00008   1.88209
   A11        1.91953   0.00000   0.00000   0.00000   0.00000   1.91954
   A12        1.85605   0.00000   0.00000  -0.00001  -0.00001   1.85604
   A13        2.30904   0.00002   0.00019   0.00002   0.00021   2.30926
   A14        2.14383  -0.00002  -0.00017  -0.00002  -0.00020   2.14363
   A15        1.83031   0.00000  -0.00002   0.00000  -0.00002   1.83030
   A16        1.92006   0.00000   0.00002   0.00001   0.00003   1.92009
   A17        2.24390  -0.00001   0.00008  -0.00002   0.00006   2.24396
   A18        2.11896   0.00001  -0.00009   0.00001  -0.00008   2.11887
   A19        1.89339  -0.00001   0.00001  -0.00002  -0.00002   1.89337
   A20        2.19231   0.00000  -0.00001   0.00000  -0.00001   2.19230
   A21        2.19737   0.00001   0.00000   0.00003   0.00003   2.19740
   A22        1.92579   0.00001   0.00002   0.00003   0.00004   1.92583
   A23        2.15817  -0.00001  -0.00003  -0.00001  -0.00004   2.15813
   A24        2.19923  -0.00001   0.00002  -0.00002   0.00000   2.19923
   A25        1.85523  -0.00001  -0.00002  -0.00002  -0.00004   1.85519
   A26        2.23769  -0.00002   0.00003   0.00002   0.00005   2.23774
   A27        2.18934   0.00003  -0.00002  -0.00001  -0.00003   2.18932
   A28        1.93928   0.00001  -0.00009   0.00005  -0.00003   1.93924
   A29        1.93485   0.00000   0.00000   0.00000   0.00001   1.93485
   A30        1.93214  -0.00001   0.00000  -0.00005  -0.00004   1.93209
   A31        1.88854   0.00000   0.00004  -0.00001   0.00003   1.88856
   A32        1.88444   0.00000   0.00002   0.00000   0.00002   1.88446
   A33        1.88262   0.00000   0.00003   0.00000   0.00003   1.88265
   A34        1.96913   0.00003  -0.00006   0.00008   0.00001   1.96915
   A35        1.91463  -0.00001   0.00000   0.00000   0.00000   1.91463
   A36        1.91247   0.00000  -0.00007   0.00002  -0.00004   1.91243
   A37        1.89863  -0.00001   0.00007  -0.00006   0.00001   1.89864
   A38        1.89278  -0.00001   0.00006  -0.00004   0.00002   1.89280
   A39        1.87364   0.00001   0.00000   0.00000   0.00000   1.87365
   A40        1.93238  -0.00001   0.00003  -0.00006  -0.00002   1.93235
   A41        1.93883   0.00000   0.00003   0.00000   0.00003   1.93886
   A42        1.90603  -0.00001   0.00011  -0.00009   0.00003   1.90606
   A43        1.90499   0.00001  -0.00003   0.00007   0.00004   1.90502
   A44        1.89150   0.00001  -0.00007   0.00003  -0.00004   1.89146
   A45        1.88900   0.00000  -0.00009   0.00006  -0.00003   1.88898
   A46        2.12740   0.00000  -0.00003   0.00016   0.00013   2.12753
   A47        2.02354   0.00002   0.00000  -0.00010  -0.00010   2.02344
   A48        2.13136  -0.00001   0.00003  -0.00006  -0.00003   2.13133
   A49        1.77867   0.00003   0.00007  -0.00023  -0.00016   1.77851
   A50        1.88909  -0.00003  -0.00002   0.00023   0.00020   1.88929
   A51        1.93826   0.00000   0.00000  -0.00001  -0.00001   1.93826
   A52        1.92148   0.00000   0.00003  -0.00001   0.00002   1.92150
   A53        1.94228   0.00000  -0.00001   0.00000  -0.00001   1.94228
   A54        1.88955   0.00000  -0.00001   0.00000  -0.00001   1.88954
   A55        1.89025   0.00000  -0.00001   0.00002   0.00001   1.89026
   A56        1.88017   0.00000   0.00000   0.00000  -0.00001   1.88016
   A57        1.98055   0.00000  -0.00007  -0.00002  -0.00009   1.98046
   A58        1.90019   0.00000   0.00001  -0.00002  -0.00001   1.90019
   A59        1.90649   0.00000   0.00001   0.00000   0.00001   1.90650
   A60        1.90164   0.00000   0.00002   0.00001   0.00003   1.90167
   A61        1.91416   0.00000   0.00001   0.00004   0.00005   1.91421
   A62        1.85668   0.00000   0.00002  -0.00001   0.00000   1.85668
   A63        2.32138  -0.00003   0.00000  -0.00011  -0.00010   2.32128
   A64        2.13438   0.00004   0.00001   0.00011   0.00012   2.13450
   A65        1.82730  -0.00001  -0.00001  -0.00001  -0.00002   1.82729
   A66        1.91380   0.00000   0.00001   0.00000   0.00001   1.91381
   A67        2.25264   0.00000  -0.00001   0.00000  -0.00001   2.25263
   A68        2.11612   0.00000   0.00000   0.00000   0.00000   2.11612
   A69        1.90422   0.00000  -0.00002   0.00001  -0.00001   1.90421
   A70        2.18841   0.00000  -0.00004   0.00002  -0.00002   2.18839
   A71        2.18980   0.00000   0.00005  -0.00002   0.00003   2.18983
   A72        1.91075   0.00000   0.00001  -0.00002  -0.00001   1.91074
   A73        2.19293   0.00000   0.00005  -0.00002   0.00003   2.19296
   A74        2.17825   0.00000  -0.00007   0.00003  -0.00004   2.17821
   A75        1.86865   0.00000   0.00002   0.00001   0.00003   1.86868
   A76        2.19795   0.00000  -0.00001  -0.00008  -0.00009   2.19786
   A77        2.19354  -0.00001   0.00012   0.00008   0.00020   2.19374
   A78        1.94237   0.00000  -0.00001   0.00000  -0.00002   1.94236
   A79        1.94019   0.00000  -0.00001  -0.00001  -0.00002   1.94017
   A80        1.92585   0.00000   0.00002  -0.00002   0.00000   1.92585
   A81        1.88951   0.00000   0.00002   0.00001   0.00003   1.88954
   A82        1.87656   0.00000  -0.00001   0.00000  -0.00001   1.87655
   A83        1.88720   0.00000   0.00000   0.00001   0.00002   1.88721
   A84        1.96248   0.00000  -0.00007   0.00001  -0.00006   1.96242
   A85        1.90703   0.00000   0.00001  -0.00002  -0.00001   1.90701
   A86        1.90596   0.00000   0.00000   0.00000   0.00000   1.90596
   A87        1.91051   0.00000   0.00000   0.00002   0.00002   1.91053
   A88        1.91892   0.00000   0.00005   0.00001   0.00006   1.91898
   A89        1.85586   0.00000   0.00001  -0.00001   0.00000   1.85586
   A90        2.30555  -0.00002  -0.00003  -0.00007  -0.00010   2.30545
   A91        2.14911   0.00003   0.00005   0.00007   0.00011   2.14923
   A92        1.82852   0.00000  -0.00002   0.00000  -0.00001   1.82851
   A93        1.91445   0.00000   0.00003  -0.00001   0.00002   1.91447
   A94        2.25019   0.00000  -0.00003   0.00000  -0.00004   2.25015
   A95        2.11851   0.00000   0.00000   0.00002   0.00002   2.11852
   A96        1.90106   0.00000  -0.00001   0.00001   0.00000   1.90107
   A97        2.19130   0.00000  -0.00003   0.00001  -0.00002   2.19128
   A98        2.19061   0.00000   0.00004  -0.00001   0.00002   2.19063
   A99        1.91251   0.00000   0.00002  -0.00002   0.00000   1.91251
   A100       2.19046   0.00000   0.00004  -0.00001   0.00003   2.19049
   A101       2.17990   0.00000  -0.00006   0.00002  -0.00004   2.17986
   A102       1.86820   0.00000  -0.00003   0.00002  -0.00001   1.86819
   A103       2.25233   0.00001   0.00011  -0.00001   0.00010   2.25244
   A104       2.15959  -0.00001  -0.00005   0.00002  -0.00003   2.15956
   A105       1.80102   0.00003   0.00018   0.00020   0.00039   1.80141
   A106       2.05134   0.00000   0.00051  -0.00045   0.00006   2.05141
   A107       2.21735  -0.00003  -0.00066   0.00023  -0.00043   2.21692
   A108       1.98146  -0.00005  -0.00022  -0.00087  -0.00109   1.98036
   A109       2.12505   0.00000  -0.00001  -0.00001  -0.00002   2.12503
   A110       2.12346   0.00000   0.00002   0.00000   0.00002   2.12348
   A111       2.03459   0.00000  -0.00001   0.00000  -0.00001   2.03458
   A112       2.21144  -0.00001  -0.00082   0.00030  -0.00053   2.21091
   A113       2.13792  -0.00001  -0.00002  -0.00001  -0.00003   2.13789
   A114       2.07420   0.00001   0.00000   0.00001   0.00001   2.07421
   A115       2.06981   0.00001   0.00004  -0.00001   0.00004   2.06984
   A116       1.97913   0.00001  -0.00007   0.00005  -0.00003   1.97910
   A117       1.90619  -0.00001  -0.00005   0.00003  -0.00002   1.90617
   A118       1.90408   0.00000   0.00006  -0.00003   0.00003   1.90411
   A119       1.82394   0.00000   0.00010  -0.00010   0.00000   1.82394
   A120       1.94318  -0.00001  -0.00004   0.00001  -0.00004   1.94314
   A121       1.90473   0.00000   0.00000   0.00005   0.00005   1.90479
   A122       2.10995   0.00001   0.00007   0.00002   0.00009   2.11004
   A123       2.03962  -0.00002  -0.00002  -0.00001  -0.00002   2.03959
   A124       2.13289   0.00001  -0.00004  -0.00002  -0.00006   2.13283
   A125       2.12204  -0.00004  -0.00023  -0.00001  -0.00025   2.12180
   A126       2.06161   0.00000  -0.00003  -0.00001  -0.00003   2.06157
   A127       2.16200   0.00001  -0.00003   0.00001  -0.00002   2.16197
   A128       2.04322  -0.00001   0.00001   0.00000   0.00001   2.04323
   A129       1.91672   0.00000   0.00000   0.00003   0.00003   1.91675
   A130       1.89658   0.00000   0.00003  -0.00002   0.00001   1.89659
   A131       1.90579  -0.00001   0.00000   0.00002   0.00002   1.90580
   A132       1.91384   0.00000   0.00001   0.00000   0.00001   1.91385
   A133       1.92736   0.00000   0.00002  -0.00002   0.00000   1.92735
   A134       1.90320   0.00000  -0.00005  -0.00001  -0.00006   1.90315
   A135       1.90396   0.00001   0.00002  -0.00001   0.00001   1.90397
   A136       1.90581   0.00000  -0.00005   0.00004  -0.00001   1.90580
   A137       1.97741   0.00000  -0.00002  -0.00002  -0.00004   1.97736
   A138       1.87528   0.00000   0.00002   0.00002   0.00003   1.87531
   A139       1.89402   0.00000  -0.00001  -0.00004  -0.00005   1.89397
   A140       1.90466   0.00000   0.00004   0.00002   0.00005   1.90472
   A141       1.69898   0.00001  -0.00004  -0.00012  -0.00017   1.69881
   A142       1.55007  -0.00001  -0.00028  -0.00008  -0.00036   1.54972
   A143       1.66997   0.00002   0.00037   0.00004   0.00041   1.67038
   A144       1.60408  -0.00002  -0.00030  -0.00029  -0.00060   1.60348
   A145       1.67205   0.00001   0.00007   0.00000   0.00007   1.67212
   A146       1.54932   0.00000  -0.00009   0.00000  -0.00009   1.54923
   A147       1.50069  -0.00001  -0.00006   0.00009   0.00003   1.50072
   A148       1.44851   0.00001   0.00006   0.00014   0.00020   1.44871
   A149       1.57334   0.00000  -0.00009  -0.00003  -0.00012   1.57322
   A150       1.61026  -0.00003  -0.00014  -0.00010  -0.00024   1.61002
   A151       1.47564  -0.00001   0.00012   0.00007   0.00019   1.47583
   A152       1.49521   0.00003   0.00042   0.00031   0.00074   1.49595
   A153       3.16908  -0.00001  -0.00007  -0.00027  -0.00034   3.16873
   A154       3.19967   0.00000  -0.00010  -0.00004  -0.00014   3.19953
   A155       3.30306  -0.00001  -0.00035  -0.00042  -0.00077   3.30229
   A156       3.22005   0.00001   0.00009  -0.00004   0.00005   3.22010
   A157       3.30734  -0.00004   0.00000  -0.00065  -0.00065   3.30670
   A158       3.00327   0.00001  -0.00023   0.00007  -0.00017   3.00310
   A159       3.04030  -0.00001   0.00006   0.00003   0.00009   3.04040
   A160       3.23209   0.00001  -0.00001  -0.00002  -0.00002   3.23207
    D1        3.11252   0.00000   0.00004  -0.00007  -0.00002   3.11250
    D2        1.00573   0.00000  -0.00003  -0.00003  -0.00007   1.00567
    D3       -1.01794   0.00000  -0.00002  -0.00004  -0.00006  -1.01800
    D4        1.02099   0.00000   0.00003  -0.00007  -0.00003   1.02095
    D5       -1.08580   0.00000  -0.00005  -0.00004  -0.00008  -1.08588
    D6       -3.10947   0.00000  -0.00003  -0.00004  -0.00007  -3.10955
    D7       -1.08647   0.00000   0.00004  -0.00007  -0.00003  -1.08650
    D8        3.08992   0.00000  -0.00003  -0.00004  -0.00007   3.08985
    D9        1.06625   0.00000  -0.00002  -0.00004  -0.00007   1.06618
   D10       -2.13326   0.00000   0.00041  -0.00003   0.00037  -2.13289
   D11        1.01043   0.00000   0.00029  -0.00015   0.00014   1.01057
   D12       -0.01177   0.00000   0.00044  -0.00008   0.00036  -0.01140
   D13        3.13193   0.00000   0.00032  -0.00019   0.00013   3.13206
   D14        2.00517   0.00000   0.00049  -0.00008   0.00040   2.00557
   D15       -1.13432   0.00000   0.00037  -0.00020   0.00017  -1.13415
   D16       -3.13877   0.00000  -0.00010   0.00007  -0.00003  -3.13880
   D17        0.02744   0.00000  -0.00011   0.00005  -0.00006   0.02738
   D18        0.00100   0.00001   0.00001   0.00017   0.00018   0.00117
   D19       -3.11598   0.00000   0.00000   0.00015   0.00014  -3.11584
   D20        3.14007   0.00000   0.00007  -0.00009  -0.00003   3.14004
   D21       -0.01689   0.00000   0.00017   0.00001   0.00019  -0.01670
   D22        0.00009   0.00000  -0.00002  -0.00018  -0.00021  -0.00012
   D23        3.12631   0.00000   0.00008  -0.00008   0.00001   3.12632
   D24       -0.00173  -0.00001   0.00001  -0.00009  -0.00008  -0.00181
   D25        3.09504  -0.00001  -0.00019  -0.00019  -0.00038   3.09466
   D26        3.11732   0.00000   0.00002  -0.00007  -0.00005   3.11727
   D27       -0.06911  -0.00001  -0.00017  -0.00017  -0.00034  -0.06945
   D28       -0.00120   0.00000   0.00003   0.00013   0.00017  -0.00103
   D29       -3.14147   0.00000  -0.00005   0.00007   0.00002  -3.14145
   D30       -3.12737   0.00000  -0.00007   0.00003  -0.00005  -3.12741
   D31        0.01555   0.00000  -0.00015  -0.00004  -0.00019   0.01536
   D32        0.00177   0.00001  -0.00003  -0.00003  -0.00005   0.00172
   D33       -3.09659   0.00001   0.00016   0.00007   0.00023  -3.09636
   D34       -3.14118   0.00000   0.00005   0.00004   0.00009  -3.14108
   D35        0.04365   0.00001   0.00025   0.00013   0.00038   0.04403
   D36        1.99827   0.00000   0.00029   0.00024   0.00053   1.99880
   D37       -2.61468   0.00001   0.00033   0.00023   0.00056  -2.61412
   D38        0.43641  -0.00001   0.00034   0.00025   0.00058   0.43699
   D39       -1.04203   0.00001   0.00023   0.00021   0.00044  -1.04159
   D40       -1.19614  -0.00001   0.00006   0.00013   0.00018  -1.19596
   D41        0.47409   0.00000   0.00009   0.00012   0.00021   0.47430
   D42       -2.75800  -0.00001   0.00010   0.00013   0.00024  -2.75777
   D43        2.04674   0.00000   0.00000   0.00009   0.00009   2.04683
   D44        1.06678   0.00000   0.00003  -0.00006  -0.00003   1.06676
   D45       -3.09671   0.00000   0.00008  -0.00009  -0.00001  -3.09672
   D46       -1.04391   0.00000   0.00005  -0.00008  -0.00003  -1.04394
   D47       -1.03399   0.00000   0.00004  -0.00009  -0.00004  -1.03403
   D48        1.08571   0.00000   0.00009  -0.00011  -0.00002   1.08568
   D49        3.13850   0.00000   0.00006  -0.00010  -0.00005   3.13846
   D50       -3.12260   0.00000   0.00000  -0.00006  -0.00005  -3.12266
   D51       -1.00291   0.00000   0.00005  -0.00008  -0.00003  -1.00294
   D52        1.04988   0.00000   0.00002  -0.00007  -0.00005   1.04983
   D53       -1.05875   0.00000   0.00008  -0.00010  -0.00003  -1.05877
   D54        1.06088   0.00000   0.00009  -0.00006   0.00002   1.06090
   D55       -3.14009   0.00000   0.00007  -0.00005   0.00002  -3.14006
   D56        3.09571   0.00000   0.00007  -0.00011  -0.00004   3.09567
   D57       -1.06786   0.00000   0.00007  -0.00007   0.00001  -1.06785
   D58        1.01437   0.00000   0.00006  -0.00005   0.00001   1.01437
   D59        1.06313   0.00000  -0.00001  -0.00005  -0.00006   1.06308
   D60       -3.10043   0.00001   0.00000  -0.00001  -0.00001  -3.10044
   D61       -1.01821   0.00000  -0.00001   0.00000  -0.00001  -1.01822
   D62       -0.93966   0.00000   0.00074  -0.00032   0.00041  -0.93924
   D63        2.15772   0.00001   0.00078  -0.00025   0.00053   2.15825
   D64       -3.07911   0.00000   0.00070  -0.00032   0.00037  -3.07874
   D65        0.01827   0.00001   0.00074  -0.00025   0.00049   0.01876
   D66        1.15043  -0.00001   0.00085  -0.00045   0.00041   1.15083
   D67       -2.03538   0.00000   0.00090  -0.00038   0.00052  -2.03486
   D68        2.97027   0.00000   0.00067  -0.00018   0.00049   2.97076
   D69       -0.12438  -0.00001   0.00063  -0.00026   0.00037  -0.12401
   D70       -2.98530  -0.00001  -0.00030   0.00005  -0.00025  -2.98555
   D71        0.11197   0.00000  -0.00026   0.00013  -0.00014   0.11183
   D72        0.07865   0.00001  -0.00136   0.00040  -0.00095   0.07769
   D73       -0.04693   0.00000  -0.00078   0.00015  -0.00064  -0.04757
   D74        2.35212   0.00002  -0.00042   0.00012  -0.00029   2.35183
   D75       -1.03463   0.00000   0.00004   0.00001   0.00006  -1.03457
   D76        1.08624   0.00000   0.00003   0.00000   0.00004   1.08628
   D77        3.10698   0.00000   0.00007  -0.00002   0.00005   3.10703
   D78       -3.12716   0.00000   0.00004   0.00003   0.00007  -3.12709
   D79       -1.00629   0.00000   0.00003   0.00002   0.00005  -1.00624
   D80        1.01445   0.00000   0.00007  -0.00001   0.00006   1.01451
   D81        1.07264   0.00000   0.00003   0.00003   0.00007   1.07271
   D82       -3.08967   0.00000   0.00002   0.00002   0.00005  -3.08962
   D83       -1.06893   0.00000   0.00006   0.00000   0.00005  -1.06887
   D84       -0.24307   0.00001   0.00024   0.00026   0.00050  -0.24257
   D85        2.87928   0.00000   0.00027  -0.00002   0.00025   2.87953
   D86       -2.36313   0.00001   0.00026   0.00029   0.00054  -2.36259
   D87        0.75921   0.00000   0.00029   0.00001   0.00030   0.75950
   D88        1.89426   0.00001   0.00022   0.00027   0.00049   1.89475
   D89       -1.26658   0.00000   0.00025   0.00000   0.00025  -1.26633
   D90        3.11865   0.00000  -0.00002   0.00007   0.00004   3.11869
   D91        0.01555   0.00000   0.00008  -0.00014  -0.00006   0.01549
   D92       -0.00612   0.00001  -0.00005   0.00031   0.00026  -0.00586
   D93       -3.10922   0.00000   0.00005   0.00010   0.00015  -3.10907
   D94       -3.11753   0.00000   0.00001  -0.00015  -0.00014  -3.11767
   D95       -0.01596   0.00000  -0.00023   0.00010  -0.00013  -0.01609
   D96        0.00951  -0.00001   0.00004  -0.00036  -0.00033   0.00918
   D97        3.11108  -0.00001  -0.00020  -0.00011  -0.00031   3.11077
   D98        0.00051  -0.00001   0.00005  -0.00014  -0.00009   0.00042
   D99       -2.92163  -0.00001  -0.00055  -0.00022  -0.00077  -2.92240
   D100       3.10715   0.00000  -0.00005   0.00005   0.00000   3.10715
   D101       0.18501   0.00000  -0.00064  -0.00004  -0.00068   0.18433
   D102      -0.00965   0.00001  -0.00001   0.00029   0.00028  -0.00937
   D103       3.08015   0.00000  -0.00024   0.00016  -0.00008   3.08008
   D104      -3.11118   0.00000   0.00024   0.00004   0.00027  -3.11091
   D105      -0.02138   0.00000   0.00000  -0.00009  -0.00009  -0.02147
   D106       0.00560   0.00000  -0.00002  -0.00009  -0.00012   0.00548
   D107       2.92845   0.00000   0.00055  -0.00004   0.00052   2.92896
   D108      -3.08474   0.00000   0.00020   0.00003   0.00024  -3.08451
   D109      -0.16189   0.00000   0.00078   0.00009   0.00087  -0.16102
   D110      -0.50938  -0.00001  -0.00013  -0.00029  -0.00042  -0.50980
   D111      -2.07227   0.00000   0.00015  -0.00020  -0.00005  -2.07232
   D112       1.15866   0.00002   0.00024  -0.00026  -0.00002   1.15864
   D113       2.77054  -0.00001   0.00010  -0.00036  -0.00026   2.77028
   D114       2.89131  -0.00001  -0.00082  -0.00038  -0.00120   2.89011
   D115       1.32842   0.00000  -0.00054  -0.00029  -0.00083   1.32759
   D116      -1.72384   0.00002  -0.00045  -0.00034  -0.00080  -1.72463
   D117      -0.11196  -0.00001  -0.00059  -0.00045  -0.00103  -0.11299
   D118      -1.05187   0.00000  -0.00002  -0.00004  -0.00006  -1.05193
   D119       3.10633   0.00000   0.00002  -0.00006  -0.00003   3.10630
   D120       1.08307   0.00000   0.00000  -0.00003  -0.00002   1.08304
   D121       1.05584   0.00000  -0.00001  -0.00003  -0.00005   1.05580
   D122      -1.06915   0.00000   0.00003  -0.00005  -0.00002  -1.06917
   D123      -3.09241   0.00000   0.00001  -0.00002  -0.00001  -3.09242
   D124      -3.13365   0.00000   0.00000  -0.00004  -0.00004  -3.13368
   D125       1.02455   0.00000   0.00004  -0.00005  -0.00001   1.02454
   D126      -0.99871   0.00000   0.00002  -0.00002   0.00000  -0.99871
   D127       0.47517   0.00000   0.00051   0.00030   0.00081   0.47598
   D128      -2.66548   0.00001   0.00073   0.00024   0.00098  -2.66450
   D129       2.59818   0.00000   0.00048   0.00029   0.00077   2.59894
   D130      -0.54247   0.00000   0.00070   0.00024   0.00093  -0.54154
   D131      -1.65242   0.00000   0.00052   0.00029   0.00081  -1.65161
   D132       1.49011   0.00000   0.00074   0.00024   0.00098   1.49109
   D133      -3.13323   0.00000   0.00019   0.00006   0.00025  -3.13298
   D134      -0.00067   0.00000  -0.00013   0.00005  -0.00008  -0.00075
   D135       0.00754   0.00000   0.00000   0.00010   0.00011   0.00765
   D136       3.14010   0.00000  -0.00032   0.00010  -0.00022   3.13988
   D137       3.13310   0.00000  -0.00015   0.00006  -0.00009   3.13301
   D138       0.01260   0.00000  -0.00024   0.00012  -0.00012   0.01248
   D139      -0.00777   0.00000   0.00002   0.00001   0.00004  -0.00773
   D140      -3.12827   0.00001  -0.00007   0.00008   0.00001  -3.12826
   D141      -0.00460   0.00000  -0.00003  -0.00019  -0.00021  -0.00481
   D142       3.05419   0.00001   0.00040   0.00024   0.00064   3.05482
   D143      -3.13796   0.00000   0.00026  -0.00018   0.00008  -3.13787
   D144      -0.07917   0.00001   0.00069   0.00024   0.00094  -0.07824
   D145       0.00526   0.00000  -0.00004  -0.00013  -0.00017   0.00509
   D146      -3.11013   0.00001   0.00000   0.00017   0.00017  -3.10996
   D147       3.12577  -0.00001   0.00005  -0.00020  -0.00014   3.12562
   D148       0.01038   0.00001   0.00009   0.00010   0.00020   0.01058
   D149      -0.00045   0.00000   0.00004   0.00019   0.00024  -0.00021
   D150      -3.06472  -0.00001  -0.00037  -0.00020  -0.00057  -3.06529
   D151       3.11513  -0.00001   0.00000  -0.00011  -0.00010   3.11503
   D152       0.05086  -0.00002  -0.00041  -0.00050  -0.00091   0.04995
   D153      -1.52435  -0.00001  -0.00078  -0.00015  -0.00093  -1.52528
   D154       0.17320   0.00000  -0.00085  -0.00029  -0.00114   0.17206
   D155       1.66047  -0.00001  -0.00091  -0.00018  -0.00109   1.65938
   D156      -3.12838   0.00001  -0.00048   0.00014  -0.00034  -3.12872
   D157       1.52200   0.00000  -0.00028   0.00033   0.00005   1.52205
   D158      -3.06363   0.00001  -0.00035   0.00020  -0.00016  -3.06379
   D159      -1.57636  -0.00001  -0.00042   0.00030  -0.00011  -1.57648
   D160      -0.08203   0.00002   0.00002   0.00062   0.00065  -0.08139
   D161       0.00144   0.00000   0.00101  -0.00020   0.00081   0.00225
   D162      -2.53074   0.00002   0.00126  -0.00031   0.00095  -2.52979
   D163       1.74125   0.00000   0.00020   0.00041   0.00062   1.74187
   D164       0.04376   0.00000   0.00026   0.00054   0.00080   0.04456
   D165      -1.45601   0.00001   0.00032   0.00045   0.00077  -1.45524
   D166      -2.94704  -0.00002  -0.00013   0.00012  -0.00001  -2.94704
   D167      -0.62744   0.00000   0.00003   0.00038   0.00041  -0.62704
   D168      -2.32494  -0.00001   0.00008   0.00050   0.00059  -2.32435
   D169       2.45848   0.00000   0.00014   0.00041   0.00056   2.45904
   D170       0.96745  -0.00003  -0.00030   0.00008  -0.00022   0.96723
   D171       0.82507   0.00002   0.00065  -0.00036   0.00028   0.82536
   D172      -2.33109   0.00001   0.00025  -0.00028  -0.00003  -2.33111
   D173       0.09051  -0.00001  -0.00031   0.00032   0.00001   0.09051
   D174      -3.10571  -0.00001   0.00006   0.00021   0.00027  -3.10544
   D175      -3.03722   0.00000   0.00006   0.00024   0.00030  -3.03692
   D176       0.04974   0.00000   0.00044   0.00013   0.00057   0.05031
   D177      -1.14491   0.00000  -0.00108  -0.00124  -0.00232  -1.14723
   D178       0.89983   0.00000  -0.00107  -0.00120  -0.00228   0.89755
   D179       3.02652   0.00000  -0.00107  -0.00117  -0.00224   3.02428
   D180       1.98284  -0.00001  -0.00146  -0.00116  -0.00262   1.98022
   D181      -2.25561  -0.00001  -0.00145  -0.00113  -0.00257  -2.25819
   D182      -0.12892  -0.00001  -0.00145  -0.00109  -0.00254  -0.13146
   D183       3.09973   0.00000  -0.00069   0.00004  -0.00065   3.09908
   D184       1.41798  -0.00001  -0.00077   0.00007  -0.00070   1.41728
   D185      -1.63698   0.00000  -0.00077   0.00005  -0.00072  -1.63769
   D186      -0.16469  -0.00001  -0.00062   0.00015  -0.00047  -0.16516
   D187      -1.53026  -0.00001  -0.00057   0.00003  -0.00055  -1.53081
   D188       0.49590  -0.00001  -0.00052  -0.00005  -0.00057   0.49533
   D189       2.57648  -0.00001  -0.00051   0.00001  -0.00050   2.57598
   D190       1.66582  -0.00001  -0.00094   0.00014  -0.00081   1.66502
   D191      -2.59119  -0.00001  -0.00089   0.00006  -0.00084  -2.59203
   D192      -0.51061  -0.00001  -0.00088   0.00012  -0.00077  -0.51138
   D193       0.87130  -0.00001   0.00015   0.00008   0.00023   0.87152
   D194      -2.31035  -0.00001   0.00036  -0.00004   0.00032  -2.31003
   D195      -1.20285  -0.00001   0.00018   0.00009   0.00027  -1.20258
   D196       1.89869   0.00000   0.00039  -0.00003   0.00036   1.89905
   D197       3.02646   0.00000   0.00014   0.00008   0.00022   3.02668
   D198      -0.15519   0.00000   0.00035  -0.00004   0.00032  -0.15488
   D199       0.87823   0.00000  -0.00030  -0.00052  -0.00083   0.87740
   D200      -2.22112   0.00000  -0.00053  -0.00040  -0.00093  -2.22205
   D201       0.00332   0.00000  -0.00037   0.00007  -0.00030   0.00302
   D202      -2.93887   0.00000  -0.00010   0.00006  -0.00004  -2.93891
   D203       3.10428   0.00000  -0.00015  -0.00005  -0.00020   3.10409
   D204       0.16209   0.00001   0.00012  -0.00006   0.00006   0.16215
   D205       2.16523   0.00000   0.00070   0.00020   0.00091   2.16614
   D206      -2.56781   0.00000   0.00042   0.00012   0.00054  -2.56726
   D207       0.49794  -0.00002   0.00030   0.00014   0.00044   0.49838
   D208      -1.11984   0.00001   0.00049   0.00028   0.00077  -1.11908
   D209      -2.44001   0.00000  -0.00048   0.00052   0.00004  -2.43996
   D210      -0.34660   0.00000  -0.00045   0.00052   0.00007  -0.34653
   D211       1.72748   0.00000  -0.00050   0.00052   0.00002   1.72750
   D212       0.89906   0.00001  -0.00021   0.00051   0.00030   0.89936
   D213       2.99246   0.00001  -0.00019   0.00051   0.00033   2.99279
   D214      -1.21664   0.00001  -0.00023   0.00051   0.00028  -1.21636
         Item               Value     Threshold  Converged?
 Maximum Force            0.000048     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.007205     0.001800     NO 
 RMS     Displacement     0.000994     0.001200     YES
 Predicted change in Energy=-2.896688D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.132040   -2.722361   -3.371304
      2          6           0       -3.385421   -1.374299   -3.549434
      3          6           0       -2.130985   -1.258639   -2.726930
      4          6           0       -1.725831   -0.344315   -1.764030
      5          7           0       -1.066270   -2.166625   -2.831875
      6          6           0       -0.077784   -1.783509   -1.953552
      7          7           0       -0.446209   -0.679741   -1.290688
      8          6           0       -5.234839   -0.760014   -0.113031
      9          6           0       -5.852761    0.290733    0.834747
     10          6           0       -5.154162    1.670773    0.739575
     11          6           0       -3.683584    1.557130    1.116996
     12          8           0       -3.312065    1.043968    2.212573
     13          8           0       -2.801958    1.987514    0.191209
     14          6           0       -2.250791   -3.812711    3.278269
     15          6           0       -0.824052   -3.584674    3.824102
     16          6           0       -0.047415   -2.544661    3.058188
     17          6           0       -0.246518   -1.928636    1.832098
     18          7           0        1.131480   -1.966903    3.560269
     19          6           0        1.594855   -1.037628    2.661289
     20          7           0        0.778333   -0.997205    1.599563
     21          6           0        4.643483   -4.049200   -1.283612
     22          6           0        5.119302   -2.656242   -1.750224
     23          6           0        4.093888   -1.583965   -1.496187
     24          6           0        3.085649   -1.466874   -0.550847
     25          7           0        3.998390   -0.416157   -2.267201
     26          6           0        2.960734    0.349319   -1.790336
     27          7           0        2.390792   -0.267092   -0.748172
     28          1           0       -5.048906   -2.731042   -3.972288
     29          1           0       -4.408164   -2.879994   -2.322747
     30          1           0       -3.519441   -3.575167   -3.695027
     31          1           0       -4.049978   -0.551183   -3.265324
     32          1           0       -3.151133   -1.229487   -4.615117
     33          1           0       -2.265796    0.503421   -1.372060
     34          1           0       -1.038503   -2.973860   -3.440694
     35          1           0        0.853042   -2.312501   -1.834738
     36          1           0       -4.179656   -0.938028    0.128570
     37          1           0       -5.296360   -0.427866   -1.158974
     38          1           0       -5.767241   -1.717074   -0.031544
     39          1           0       -6.919380    0.417299    0.602538
     40          1           0       -5.783205   -0.062895    1.870952
     41          1           0       -5.234727    2.084462   -0.271640
     42          1           0       -5.637485    2.369403    1.436250
     43          1           0       -2.836303   -2.886535    3.307536
     44          1           0       -2.769014   -4.565766    3.882296
     45          1           0       -2.227960   -4.173419    2.242099
     46          1           0       -0.891314   -3.276199    4.878165
     47          1           0       -0.275213   -4.538859    3.814308
     48          1           0       -1.051236   -2.060101    1.129771
     49          1           0        1.550339   -2.175584    4.457708
     50          1           0        2.451099   -0.399330    2.803157
     51          1           0        4.435613   -4.058909   -0.206672
     52          1           0        3.732326   -4.353907   -1.812221
     53          1           0        5.417301   -4.800594   -1.476973
     54          1           0        5.352277   -2.693425   -2.824390
     55          1           0        6.059844   -2.404938   -1.238227
     56          1           0        2.812679   -2.149779    0.234427
     57          1           0        4.585044   -0.183847   -3.058476
     58          1           0        2.635012    1.288316   -2.203916
     59          8           0       -0.672801    1.260154    1.059809
     60          1           0       -0.984731    0.868268    1.901955
     61          1           0       -1.698612    1.676554    0.549407
     62          6           0        3.086814    2.679633    1.330617
     63          8           0        2.492612    1.598470    1.607178
     64          7           0        2.409126    3.776489    0.861554
     65          6           0        0.948178    3.812266    0.753488
     66          6           0        0.422806    3.267176   -0.579903
     67          8           0        0.817293    2.135150   -1.028333
     68          7           0       -0.500173    4.012021   -1.221275
     69          1           0        0.513648    3.149031    1.511816
     70          1           0        0.600683    4.836025    0.930183
     71          1           0        2.933269    4.609846    0.623960
     72          1           0       -0.792106    4.884508   -0.793309
     73          6           0       -1.287069    3.533150   -2.372871
     74          1           0       -1.382876    4.332223   -3.115069
     75          1           0       -0.772202    2.679392   -2.816995
     76          1           0       -2.276035    3.213147   -2.025455
     77          6           0        4.585764    2.836420    1.518957
     78          1           0        4.820978    2.776931    2.588188
     79          1           0        5.099612    2.006477    1.023129
     80          1           0        4.974463    3.783201    1.129518
     81         27           0        0.789930    0.401593    0.172401
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009136      0.0742969      0.0674924
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.2508549706 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34246 LenP2D=  125257.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000215   -0.000055   -0.000057 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7603 S= 0.5052
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44095839     A.U. after   27 cycles
            NFock= 27  Conv=0.41D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7605 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7605,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34246 LenP2D=  125257.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005542    0.000010177    0.000003855
      3        6          -0.000010740    0.000004689   -0.000013790
      4        6           0.000010637   -0.000014904   -0.000002361
      5        7           0.000019782   -0.000003624    0.000016176
      6        6          -0.000026662    0.000002739   -0.000007335
      7        7           0.000007924    0.000027795    0.000014778
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001452    0.000038340    0.000015844
     10        6           0.000029348   -0.000052850   -0.000008186
     11        6          -0.000042908    0.000030187    0.000009120
     12        8           0.000021393   -0.000019979   -0.000000591
     13        8          -0.000002344   -0.000030698    0.000024995
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000007448   -0.000009322    0.000015828
     16        6           0.000052345    0.000006466   -0.000052063
     17        6          -0.000012009   -0.000028531    0.000012715
     18        7          -0.000031955    0.000027516    0.000012273
     19        6          -0.000009072   -0.000032749    0.000009639
     20        7           0.000011650    0.000034088   -0.000008788
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000009088    0.000001183   -0.000010434
     23        6           0.000032209   -0.000041601    0.000045102
     24        6          -0.000048021    0.000000064    0.000000341
     25        7           0.000020953    0.000033824   -0.000018456
     26        6          -0.000015471   -0.000005536   -0.000025408
     27        7           0.000016343   -0.000015454   -0.000002662
     28        1           0.000000215    0.000002608    0.000000394
     29        1          -0.000000587    0.000000521   -0.000002045
     30        1          -0.000002500    0.000004168    0.000001530
     31        1          -0.000001606    0.000000654   -0.000002820
     32        1           0.000002530   -0.000004307   -0.000002286
     33        1          -0.000006352    0.000004376    0.000002515
     34        1          -0.000002399   -0.000003110    0.000003766
     35        1           0.000000005   -0.000000553   -0.000004111
     36        1          -0.000001676    0.000001383    0.000006425
     37        1           0.000001288    0.000001209    0.000001708
     38        1          -0.000003089   -0.000000373   -0.000002103
     39        1          -0.000000483   -0.000004949    0.000001648
     40        1           0.000001703   -0.000007942   -0.000003046
     41        1          -0.000002528    0.000007630   -0.000002987
     42        1          -0.000008445    0.000016201   -0.000002941
     43        1           0.000002310    0.000001499   -0.000003372
     44        1           0.000001693   -0.000000159   -0.000001100
     45        1           0.000001240    0.000001476   -0.000000937
     46        1          -0.000004812   -0.000000122   -0.000001449
     47        1          -0.000000156    0.000000389   -0.000004734
     48        1           0.000003020    0.000005370    0.000002364
     49        1           0.000007801    0.000002184    0.000003519
     50        1          -0.000003008    0.000006170   -0.000002924
     51        1           0.000001282   -0.000000312    0.000000999
     52        1           0.000000997   -0.000001942   -0.000000293
     53        1           0.000002208   -0.000002331    0.000000857
     54        1           0.000003934    0.000000788    0.000000081
     55        1           0.000000801    0.000001419   -0.000001386
     56        1           0.000000946    0.000000373   -0.000003808
     57        1          -0.000003625    0.000001147    0.000005283
     58        1          -0.000007270    0.000010727    0.000012026
     59        8           0.000000083   -0.000044937   -0.000014939
     60        1           0.000024020    0.000043178   -0.000010375
     61        1          -0.000001273    0.000001400   -0.000003178
     62        6           0.000025372   -0.000000293    0.000017958
     63        8          -0.000048708    0.000018651   -0.000014464
     64        7           0.000002518   -0.000005935   -0.000015648
     65        6           0.000005193   -0.000005896    0.000010608
     66        6          -0.000034993   -0.000026629   -0.000014854
     67        8           0.000009023    0.000035756    0.000005504
     68        7           0.000016075    0.000008150   -0.000007243
     69        1          -0.000004733    0.000008741    0.000005025
     70        1           0.000000928   -0.000000905   -0.000000450
     71        1          -0.000001086   -0.000000153    0.000003442
     72        1          -0.000006748    0.000000744   -0.000003875
     73        6          -0.000013024    0.000000297    0.000009886
     74        1           0.000004945    0.000001196    0.000002554
     75        1          -0.000001581    0.000000409   -0.000002399
     76        1           0.000002238   -0.000005115   -0.000003306
     77        6          -0.000006522    0.000007988    0.000010602
     78        1           0.000003013   -0.000005947   -0.000004208
     79        1          -0.000002790    0.000000198   -0.000006179
     80        1          -0.000000611   -0.000000753    0.000001177
     81       27           0.000051795   -0.000024966    0.000008142
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000052850 RMS     0.000015045

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000034818 RMS     0.000007453
 Search for a local minimum.
 Step number  34 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34
 DE=  1.02D-08 DEPred=-2.90D-07 R=-3.53D-02
 Trust test=-3.53D-02 RLast= 1.00D-02 DXMaxT set to 3.18D-01
 ITU= -1  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00088   0.00144   0.00228   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00234   0.00264   0.00326   0.00355
     Eigenvalues ---    0.00397   0.00468   0.00531   0.00586   0.00692
     Eigenvalues ---    0.00775   0.00861   0.01137   0.01191   0.01285
     Eigenvalues ---    0.01361   0.01385   0.01421   0.01463   0.01591
     Eigenvalues ---    0.01755   0.01791   0.01835   0.01839   0.01856
     Eigenvalues ---    0.01915   0.01931   0.02000   0.02032   0.02109
     Eigenvalues ---    0.02195   0.02216   0.02264   0.02283   0.02294
     Eigenvalues ---    0.02357   0.02527   0.02680   0.02733   0.02968
     Eigenvalues ---    0.03020   0.03557   0.03674   0.03914   0.03917
     Eigenvalues ---    0.04028   0.04139   0.04286   0.04406   0.04760
     Eigenvalues ---    0.04982   0.05170   0.05314   0.05353   0.05373
     Eigenvalues ---    0.05382   0.05394   0.05406   0.05431   0.05486
     Eigenvalues ---    0.05499   0.05508   0.05509   0.05540   0.05739
     Eigenvalues ---    0.06116   0.06390   0.06839   0.06916   0.06957
     Eigenvalues ---    0.07135   0.07466   0.07518   0.07705   0.07858
     Eigenvalues ---    0.08256   0.08332   0.08619   0.09084   0.09335
     Eigenvalues ---    0.09380   0.09476   0.09546   0.09700   0.10086
     Eigenvalues ---    0.10640   0.10830   0.11691   0.12225   0.12611
     Eigenvalues ---    0.12658   0.12821   0.12983   0.13054   0.13568
     Eigenvalues ---    0.15113   0.15704   0.15824   0.15939   0.15966
     Eigenvalues ---    0.15972   0.15987   0.15989   0.15992   0.15992
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16004   0.16006   0.16008   0.16009   0.16021
     Eigenvalues ---    0.16029   0.16054   0.16060   0.16172   0.16236
     Eigenvalues ---    0.16336   0.16986   0.17286   0.20249   0.20927
     Eigenvalues ---    0.21033   0.21564   0.21789   0.22223   0.22542
     Eigenvalues ---    0.22765   0.22799   0.22942   0.23088   0.23499
     Eigenvalues ---    0.23564   0.23715   0.24172   0.24457   0.24599
     Eigenvalues ---    0.24830   0.24948   0.25028   0.26521   0.27312
     Eigenvalues ---    0.27768   0.28012   0.28060   0.28151   0.28206
     Eigenvalues ---    0.29545   0.30260   0.30799   0.31446   0.31596
     Eigenvalues ---    0.31726   0.33595   0.33628   0.33643   0.33685
     Eigenvalues ---    0.33694   0.33756   0.33760   0.33773   0.33804
     Eigenvalues ---    0.33863   0.33982   0.33983   0.34024   0.34026
     Eigenvalues ---    0.34043   0.34058   0.34083   0.34095   0.34101
     Eigenvalues ---    0.34135   0.34165   0.34173   0.34178   0.34215
     Eigenvalues ---    0.34233   0.34244   0.34259   0.34285   0.34317
     Eigenvalues ---    0.34603   0.35155   0.35337   0.36037   0.36299
     Eigenvalues ---    0.36315   0.36346   0.36364   0.36374   0.39182
     Eigenvalues ---    0.39527   0.39738   0.42430   0.42640   0.42691
     Eigenvalues ---    0.45092   0.45163   0.45359   0.45493   0.45594
     Eigenvalues ---    0.45607   0.45703   0.46221   0.48668   0.48951
     Eigenvalues ---    0.49036   0.49089   0.49914   0.54854   0.55025
     Eigenvalues ---    0.55430   0.55786   0.55927   0.71491   0.71591
     Eigenvalues ---    0.751081000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-6.35309856D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.17846    0.17282   -0.53924    0.03418    0.15377
 Iteration  1 RMS(Cart)=  0.00062370 RMS(Int)=  0.00000041
 Iteration  2 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000012
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00001   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00001   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00000   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00001   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00001   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00001   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737  -0.00001   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00001   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513  -0.00001   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93148  -0.00001   0.00001  -0.00002  -0.00001   2.93146
    R2        2.07173   0.00000   0.00001   0.00000   0.00001   2.07174
    R3        2.07058   0.00000  -0.00001   0.00001   0.00000   2.07058
    R4        2.07642   0.00000   0.00000   0.00000   0.00000   2.07643
    R5        2.84308   0.00000  -0.00001   0.00001   0.00000   2.84308
    R6        2.06998   0.00000   0.00000   0.00000   0.00000   2.06999
    R7        2.08002   0.00000  -0.00001   0.00000   0.00000   2.08002
    R8        2.62346   0.00000  -0.00002   0.00000  -0.00003   2.62344
    R9        2.65173   0.00000   0.00004   0.00000   0.00005   2.65178
   R10        2.65505   0.00000   0.00003  -0.00001   0.00002   2.65506
   R11        2.03868   0.00000   0.00000   0.00000  -0.00001   2.03867
   R12        2.60161   0.00000  -0.00003   0.00001  -0.00002   2.60158
   R13        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   R14        2.53070  -0.00001  -0.00001  -0.00001  -0.00002   2.53068
   R15        2.03564   0.00000   0.00000   0.00000   0.00000   2.03564
   R16        4.15652   0.00002   0.00010   0.00018   0.00029   4.15681
   R17        2.91789  -0.00001   0.00002  -0.00003   0.00000   2.91788
   R18        2.07308   0.00000   0.00000   0.00000  -0.00001   2.07308
   R19        2.07707   0.00000  -0.00001   0.00000   0.00000   2.07707
   R20        2.07531   0.00000  -0.00001   0.00000  -0.00001   2.07530
   R21        2.92853   0.00002   0.00001   0.00005   0.00005   2.92859
   R22        2.07665   0.00000   0.00000   0.00000   0.00000   2.07665
   R23        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R24        2.87708  -0.00002   0.00000  -0.00004  -0.00003   2.87705
   R25        2.07025  -0.00001   0.00000  -0.00001  -0.00001   2.07024
   R26        2.07615   0.00000   0.00000  -0.00001  -0.00001   2.07615
   R27        2.39157   0.00001  -0.00001  -0.00003  -0.00004   2.39153
   R28        2.54908   0.00002   0.00002   0.00006   0.00008   2.54916
   R29        4.44943   0.00000   0.00002   0.00086   0.00087   4.45030
   R30        2.26954   0.00002   0.00001  -0.00048  -0.00047   2.26907
   R31        2.91871   0.00000   0.00001   0.00000   0.00001   2.91872
   R32        2.07137   0.00000   0.00000   0.00000   0.00000   2.07137
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07378   0.00000   0.00000   0.00000   0.00000   2.07378
   R35        2.84805   0.00000   0.00000  -0.00001  -0.00002   2.84803
   R36        2.07932   0.00000   0.00000   0.00000   0.00000   2.07933
   R37        2.08023   0.00000   0.00000   0.00000   0.00000   2.08023
   R38        2.62014   0.00002   0.00001   0.00003   0.00003   2.62017
   R39        2.65618  -0.00003   0.00002  -0.00005  -0.00003   2.65615
   R40        2.65367  -0.00001  -0.00004  -0.00001  -0.00005   2.65362
   R41        2.03365   0.00000   0.00000   0.00000   0.00000   2.03364
   R42        2.59549   0.00002   0.00001   0.00002   0.00003   2.59552
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91263
   R44        2.53224  -0.00001  -0.00001  -0.00001  -0.00002   2.53222
   R45        2.03592  -0.00001   0.00000  -0.00001  -0.00001   2.03591
   R46        3.77641   0.00002  -0.00002   0.00019   0.00017   3.77658
   R47        2.91806   0.00000   0.00002   0.00001   0.00003   2.91809
   R48        2.07277   0.00000   0.00000   0.00000  -0.00001   2.07276
   R49        2.07223   0.00000  -0.00001   0.00000  -0.00001   2.07222
   R50        2.07076   0.00000   0.00000   0.00000   0.00000   2.07076
   R51        2.84452   0.00000   0.00000   0.00000   0.00000   2.84452
   R52        2.07826   0.00000   0.00000   0.00000   0.00000   2.07826
   R53        2.07863   0.00000   0.00000   0.00000   0.00000   2.07862
   R54        2.62115   0.00003   0.00001   0.00003   0.00004   2.62119
   R55        2.65058  -0.00003   0.00000  -0.00004  -0.00005   2.65053
   R56        2.64645  -0.00002  -0.00003  -0.00001  -0.00005   2.64641
   R57        2.03313   0.00000   0.00001   0.00000   0.00001   2.03314
   R58        2.59800   0.00002   0.00000   0.00003   0.00003   2.59803
   R59        1.91250   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52892  -0.00001   0.00001  -0.00001   0.00000   2.52892
   R61        2.03429   0.00000   0.00000   0.00000   0.00000   2.03429
   R62        3.71145  -0.00001   0.00007   0.00000   0.00007   3.71152
   R63        1.85163   0.00001  -0.00001   0.00000  -0.00001   1.85161
   R64        2.30375   0.00002   0.00018   0.00057   0.00075   2.30450
   R65        3.61733   0.00000   0.00003   0.00002   0.00006   3.61739
   R66        2.38920   0.00001   0.00002   0.00001   0.00003   2.38922
   R67        2.59270   0.00001   0.00001  -0.00002  -0.00001   2.59269
   R68        2.87021  -0.00001  -0.00001  -0.00001  -0.00002   2.87019
   R69        4.77702  -0.00003   0.00007  -0.00183  -0.00176   4.77526
   R70        2.76916   0.00000   0.00001   0.00001   0.00002   2.76918
   R71        1.91382   0.00000   0.00000   0.00000   0.00000   1.91382
   R72        2.89755  -0.00001   0.00000  -0.00001  -0.00001   2.89754
   R73        2.07333   0.00000  -0.00001   0.00002   0.00001   2.07334
   R74        2.07014   0.00000   0.00000   0.00000   0.00000   2.07014
   R75        2.41870   0.00003   0.00004   0.00000   0.00004   2.41873
   R76        2.54801  -0.00001   0.00001   0.00001   0.00002   2.54803
   R77        3.98537  -0.00002   0.00004   0.00010   0.00014   3.98551
   R78        1.91750   0.00000   0.00001   0.00000   0.00001   1.91751
   R79        2.78675   0.00001  -0.00002   0.00002   0.00000   2.78675
   R80        2.06884   0.00000   0.00000   0.00000   0.00000   2.06885
   R81        2.06252   0.00000   0.00000   0.00000  -0.00001   2.06252
   R82        2.07109   0.00000   0.00000   0.00000   0.00000   2.07108
   R83        2.07192   0.00000   0.00000   0.00002   0.00002   2.07194
   R84        2.06896   0.00000   0.00000  -0.00002  -0.00003   2.06893
   R85        2.06935   0.00000   0.00000   0.00000   0.00001   2.06936
    A1        1.92458   0.00000   0.00001   0.00001   0.00001   1.92459
    A2        1.93499   0.00000  -0.00001   0.00000  -0.00001   1.93498
    A3        1.95228   0.00001   0.00000   0.00003   0.00002   1.95230
    A4        1.88883   0.00000   0.00000  -0.00001   0.00000   1.88883
    A5        1.87403   0.00000   0.00000  -0.00002  -0.00002   1.87401
    A6        1.88681   0.00000   0.00000   0.00000   0.00000   1.88681
    A7        1.98814   0.00000  -0.00006   0.00003  -0.00003   1.98810
    A8        1.90840   0.00000  -0.00001  -0.00001  -0.00002   1.90838
    A9        1.90493   0.00000   0.00002   0.00002   0.00004   1.90496
   A10        1.88209   0.00000   0.00006  -0.00002   0.00004   1.88212
   A11        1.91954   0.00000   0.00000  -0.00001  -0.00001   1.91953
   A12        1.85604   0.00000   0.00000  -0.00001   0.00000   1.85604
   A13        2.30926   0.00000   0.00014  -0.00004   0.00010   2.30936
   A14        2.14363   0.00000  -0.00014   0.00005  -0.00009   2.14354
   A15        1.83030   0.00000   0.00000  -0.00001  -0.00001   1.83029
   A16        1.92009   0.00000   0.00001   0.00001   0.00002   1.92011
   A17        2.24396  -0.00001   0.00001  -0.00002  -0.00001   2.24395
   A18        2.11887   0.00001  -0.00002   0.00000  -0.00001   2.11886
   A19        1.89337  -0.00001  -0.00002   0.00000  -0.00001   1.89336
   A20        2.19230   0.00000  -0.00001  -0.00001  -0.00002   2.19228
   A21        2.19740   0.00001   0.00002   0.00001   0.00003   2.19743
   A22        1.92583   0.00001   0.00003  -0.00001   0.00003   1.92585
   A23        2.15813   0.00000  -0.00002   0.00002  -0.00001   2.15812
   A24        2.19923  -0.00001  -0.00001  -0.00001  -0.00002   2.19921
   A25        1.85519   0.00000  -0.00002   0.00000  -0.00002   1.85517
   A26        2.23774  -0.00001  -0.00015   0.00008  -0.00008   2.23766
   A27        2.18932   0.00002   0.00017  -0.00009   0.00008   2.18940
   A28        1.93924   0.00001  -0.00002   0.00004   0.00002   1.93926
   A29        1.93485   0.00000   0.00001   0.00000   0.00001   1.93487
   A30        1.93209  -0.00001  -0.00004  -0.00002  -0.00006   1.93204
   A31        1.88856  -0.00001   0.00002  -0.00002   0.00000   1.88856
   A32        1.88446   0.00000   0.00002   0.00000   0.00002   1.88448
   A33        1.88265   0.00000   0.00002  -0.00001   0.00001   1.88266
   A34        1.96915   0.00002   0.00005   0.00005   0.00010   1.96924
   A35        1.91463   0.00000  -0.00001   0.00000  -0.00001   1.91462
   A36        1.91243   0.00000  -0.00002   0.00002   0.00000   1.91243
   A37        1.89864  -0.00001  -0.00001  -0.00003  -0.00004   1.89860
   A38        1.89280  -0.00001   0.00000  -0.00005  -0.00005   1.89274
   A39        1.87365   0.00000   0.00000   0.00000   0.00000   1.87365
   A40        1.93235  -0.00001   0.00000  -0.00001  -0.00001   1.93234
   A41        1.93886   0.00000   0.00001  -0.00001   0.00000   1.93885
   A42        1.90606  -0.00001  -0.00003  -0.00007  -0.00010   1.90596
   A43        1.90502   0.00001   0.00003   0.00003   0.00006   1.90509
   A44        1.89146   0.00001  -0.00002   0.00002   0.00001   1.89146
   A45        1.88898   0.00000   0.00000   0.00004   0.00005   1.88902
   A46        2.12753   0.00000  -0.00002   0.00005   0.00004   2.12757
   A47        2.02344   0.00001   0.00003  -0.00002   0.00001   2.02345
   A48        2.13133  -0.00001  -0.00001  -0.00003  -0.00004   2.13129
   A49        1.77851   0.00003   0.00014  -0.00001   0.00014   1.77865
   A50        1.88929  -0.00003  -0.00010   0.00001  -0.00010   1.88919
   A51        1.93826   0.00000  -0.00001  -0.00001  -0.00002   1.93824
   A52        1.92150   0.00000   0.00001  -0.00002  -0.00001   1.92149
   A53        1.94228   0.00000   0.00000   0.00001   0.00000   1.94228
   A54        1.88954   0.00000  -0.00001   0.00000  -0.00001   1.88952
   A55        1.89026   0.00000   0.00002   0.00002   0.00003   1.89029
   A56        1.88016   0.00000   0.00000   0.00001   0.00000   1.88017
   A57        1.98046   0.00001  -0.00005   0.00000  -0.00005   1.98041
   A58        1.90019   0.00000  -0.00001  -0.00001  -0.00002   1.90016
   A59        1.90650   0.00000   0.00001   0.00000   0.00001   1.90652
   A60        1.90167   0.00000   0.00002   0.00001   0.00003   1.90170
   A61        1.91421   0.00000   0.00003   0.00001   0.00004   1.91425
   A62        1.85668   0.00000   0.00000  -0.00001  -0.00001   1.85667
   A63        2.32128  -0.00002  -0.00007  -0.00006  -0.00014   2.32114
   A64        2.13450   0.00002   0.00009   0.00005   0.00013   2.13463
   A65        1.82729   0.00000  -0.00001   0.00001   0.00000   1.82729
   A66        1.91381   0.00000   0.00001   0.00000   0.00001   1.91382
   A67        2.25263   0.00000  -0.00002  -0.00001  -0.00002   2.25261
   A68        2.11612   0.00000   0.00001   0.00001   0.00001   2.11613
   A69        1.90421   0.00000  -0.00001  -0.00002  -0.00003   1.90418
   A70        2.18839   0.00000  -0.00001   0.00003   0.00002   2.18841
   A71        2.18983   0.00000   0.00002  -0.00001   0.00000   2.18983
   A72        1.91074   0.00000   0.00000   0.00002   0.00002   1.91076
   A73        2.19296  -0.00001   0.00001  -0.00004  -0.00002   2.19294
   A74        2.17821   0.00000  -0.00002   0.00002   0.00001   2.17822
   A75        1.86868   0.00000   0.00001  -0.00002  -0.00001   1.86867
   A76        2.19786   0.00000   0.00002  -0.00007  -0.00004   2.19782
   A77        2.19374   0.00000   0.00003   0.00004   0.00007   2.19381
   A78        1.94236   0.00000  -0.00001   0.00000  -0.00001   1.94235
   A79        1.94017   0.00000  -0.00001  -0.00001  -0.00002   1.94015
   A80        1.92585   0.00000  -0.00001  -0.00001  -0.00002   1.92582
   A81        1.88954   0.00000   0.00003   0.00000   0.00003   1.88956
   A82        1.87655   0.00000   0.00000   0.00000   0.00000   1.87655
   A83        1.88721   0.00000   0.00001   0.00001   0.00002   1.88723
   A84        1.96242   0.00000  -0.00004   0.00002  -0.00002   1.96240
   A85        1.90701   0.00000  -0.00001  -0.00001  -0.00002   1.90699
   A86        1.90596   0.00000   0.00000  -0.00001   0.00000   1.90595
   A87        1.91053   0.00000   0.00001   0.00001   0.00002   1.91055
   A88        1.91898   0.00000   0.00004   0.00000   0.00004   1.91901
   A89        1.85586   0.00000   0.00000  -0.00001  -0.00002   1.85584
   A90        2.30545  -0.00001  -0.00008  -0.00003  -0.00011   2.30534
   A91        2.14923   0.00001   0.00009   0.00004   0.00012   2.14935
   A92        1.82851   0.00000  -0.00001   0.00000  -0.00001   1.82849
   A93        1.91447   0.00000   0.00001   0.00000   0.00002   1.91449
   A94        2.25015   0.00000  -0.00002   0.00000  -0.00002   2.25013
   A95        2.11852   0.00000   0.00001   0.00000   0.00000   2.11852
   A96        1.90107   0.00000  -0.00001   0.00001   0.00000   1.90107
   A97        2.19128   0.00000  -0.00001   0.00001  -0.00001   2.19127
   A98        2.19063   0.00000   0.00002  -0.00002   0.00000   2.19063
   A99        1.91251   0.00000   0.00001   0.00000   0.00000   1.91251
   A100       2.19049   0.00000   0.00002  -0.00002   0.00001   2.19049
   A101       2.17986   0.00000  -0.00004   0.00002  -0.00001   2.17985
   A102       1.86819   0.00000  -0.00001   0.00000  -0.00001   1.86818
   A103       2.25244  -0.00001   0.00003  -0.00004   0.00000   2.25243
   A104       2.15956   0.00001   0.00001   0.00002   0.00003   2.15959
   A105       1.80141   0.00002   0.00019   0.00003   0.00022   1.80163
   A106       2.05141  -0.00002   0.00023  -0.00030  -0.00007   2.05134
   A107       2.21692   0.00000  -0.00024   0.00001  -0.00023   2.21669
   A108       1.98036  -0.00003  -0.00021  -0.00025  -0.00046   1.97990
   A109       2.12503   0.00000  -0.00001  -0.00003  -0.00005   2.12498
   A110       2.12348   0.00000   0.00001   0.00002   0.00003   2.12351
   A111       2.03458   0.00000   0.00000   0.00001   0.00002   2.03460
   A112       2.21091  -0.00001  -0.00028   0.00018  -0.00010   2.21081
   A113       2.13789   0.00000  -0.00004   0.00000  -0.00004   2.13785
   A114       2.07421   0.00000   0.00002   0.00000   0.00003   2.07423
   A115       2.06984   0.00000   0.00003   0.00000   0.00002   2.06987
   A116       1.97910   0.00001  -0.00001   0.00002   0.00001   1.97911
   A117       1.90617   0.00000  -0.00003   0.00000  -0.00002   1.90615
   A118       1.90411   0.00000   0.00002   0.00001   0.00002   1.90413
   A119       1.82394  -0.00001   0.00003  -0.00010  -0.00007   1.82388
   A120       1.94314   0.00000  -0.00003   0.00003   0.00000   1.94315
   A121       1.90479   0.00000   0.00002   0.00003   0.00005   1.90484
   A122       2.11004  -0.00001   0.00003  -0.00003   0.00000   2.11004
   A123       2.03959   0.00000  -0.00003   0.00001  -0.00002   2.03957
   A124       2.13283   0.00001   0.00000   0.00002   0.00003   2.13285
   A125       2.12180   0.00000  -0.00021  -0.00002  -0.00023   2.12157
   A126       2.06157   0.00000  -0.00003   0.00000  -0.00003   2.06154
   A127       2.16197   0.00001   0.00001   0.00001   0.00003   2.16200
   A128       2.04323  -0.00001  -0.00003  -0.00001  -0.00003   2.04320
   A129       1.91675   0.00000   0.00003   0.00000   0.00003   1.91678
   A130       1.89659   0.00000   0.00000  -0.00001  -0.00001   1.89658
   A131       1.90580  -0.00001  -0.00003   0.00000  -0.00003   1.90577
   A132       1.91385   0.00000   0.00000  -0.00001   0.00000   1.91384
   A133       1.92735   0.00000   0.00003   0.00000   0.00003   1.92738
   A134       1.90315   0.00000  -0.00002   0.00001  -0.00001   1.90313
   A135       1.90397   0.00000  -0.00002   0.00005   0.00003   1.90401
   A136       1.90580   0.00000   0.00002  -0.00002   0.00000   1.90580
   A137       1.97736   0.00000  -0.00002  -0.00003  -0.00004   1.97732
   A138       1.87531   0.00000   0.00001   0.00002   0.00002   1.87534
   A139       1.89397   0.00000  -0.00001  -0.00005  -0.00005   1.89392
   A140       1.90472   0.00000   0.00002   0.00003   0.00005   1.90476
   A141       1.69881   0.00000  -0.00003  -0.00007  -0.00010   1.69872
   A142       1.54972   0.00000  -0.00011  -0.00003  -0.00014   1.54958
   A143       1.67038   0.00001   0.00019  -0.00004   0.00015   1.67054
   A144       1.60348  -0.00001  -0.00019  -0.00018  -0.00036   1.60312
   A145       1.67212   0.00001   0.00004   0.00003   0.00007   1.67220
   A146       1.54923   0.00001  -0.00008   0.00002  -0.00006   1.54918
   A147       1.50072  -0.00001   0.00000   0.00001   0.00001   1.50073
   A148       1.44871   0.00001   0.00014   0.00017   0.00031   1.44902
   A149       1.57322   0.00000  -0.00006   0.00002  -0.00004   1.57318
   A150       1.61002  -0.00002  -0.00021  -0.00011  -0.00032   1.60970
   A151       1.47583  -0.00002   0.00010  -0.00005   0.00006   1.47589
   A152       1.49595   0.00001   0.00021   0.00022   0.00043   1.49637
   A153       3.16873   0.00000  -0.00020   0.00003  -0.00017   3.16856
   A154       3.19953  -0.00001  -0.00003  -0.00005  -0.00008   3.19945
   A155       3.30229   0.00000  -0.00022  -0.00024  -0.00046   3.30183
   A156       3.22010   0.00001   0.00008  -0.00007   0.00002   3.22012
   A157       3.30670  -0.00002   0.00008  -0.00028  -0.00020   3.30650
   A158       3.00310   0.00001   0.00003   0.00014   0.00017   3.00328
   A159       3.04040  -0.00001   0.00003  -0.00006  -0.00002   3.04037
   A160       3.23207   0.00001  -0.00003   0.00004   0.00001   3.23208
    D1        3.11250   0.00000   0.00001  -0.00006  -0.00005   3.11245
    D2        1.00567   0.00000  -0.00001  -0.00004  -0.00005   1.00561
    D3       -1.01800   0.00000  -0.00002  -0.00004  -0.00006  -1.01806
    D4        1.02095   0.00000   0.00001  -0.00006  -0.00005   1.02091
    D5       -1.08588   0.00000  -0.00002  -0.00004  -0.00005  -1.08593
    D6       -3.10955   0.00000  -0.00002  -0.00003  -0.00006  -3.10960
    D7       -1.08650   0.00000   0.00001  -0.00007  -0.00005  -1.08656
    D8        3.08985   0.00000  -0.00001  -0.00005  -0.00006   3.08979
    D9        1.06618   0.00000  -0.00002  -0.00005  -0.00007   1.06612
   D10       -2.13289   0.00000   0.00043  -0.00054  -0.00011  -2.13300
   D11        1.01057   0.00000   0.00036  -0.00036   0.00000   1.01057
   D12       -0.01140   0.00000   0.00042  -0.00056  -0.00014  -0.01154
   D13        3.13206   0.00000   0.00035  -0.00037  -0.00002   3.13203
   D14        2.00557  -0.00001   0.00046  -0.00058  -0.00013   2.00545
   D15       -1.13415   0.00000   0.00038  -0.00039  -0.00001  -1.13417
   D16       -3.13880   0.00000  -0.00010   0.00002  -0.00008  -3.13887
   D17        0.02738   0.00000  -0.00014   0.00019   0.00005   0.02743
   D18        0.00117   0.00000  -0.00003  -0.00014  -0.00017   0.00100
   D19       -3.11584   0.00000  -0.00007   0.00002  -0.00005  -3.11589
   D20        3.14004   0.00001   0.00013  -0.00003   0.00010   3.14014
   D21       -0.01670   0.00000   0.00017  -0.00009   0.00007  -0.01663
   D22       -0.00012   0.00001   0.00007   0.00011   0.00018   0.00006
   D23        3.12632   0.00000   0.00011   0.00005   0.00016   3.12648
   D24       -0.00181   0.00000  -0.00002   0.00012   0.00010  -0.00171
   D25        3.09466   0.00000  -0.00027  -0.00002  -0.00029   3.09437
   D26        3.11727   0.00000   0.00002  -0.00003  -0.00001   3.11725
   D27       -0.06945   0.00000  -0.00023  -0.00017  -0.00040  -0.06985
   D28       -0.00103  -0.00001  -0.00008  -0.00004  -0.00013  -0.00116
   D29       -3.14145   0.00000  -0.00005  -0.00002  -0.00007  -3.14152
   D30       -3.12741   0.00000  -0.00013   0.00002  -0.00011  -3.12752
   D31        0.01536   0.00000  -0.00009   0.00004  -0.00005   0.01530
   D32        0.00172   0.00001   0.00006  -0.00004   0.00002   0.00174
   D33       -3.09636   0.00001   0.00031   0.00008   0.00040  -3.09596
   D34       -3.14108   0.00000   0.00003  -0.00007  -0.00004  -3.14112
   D35        0.04403   0.00000   0.00028   0.00006   0.00034   0.04437
   D36        1.99880   0.00000   0.00000   0.00030   0.00030   1.99910
   D37       -2.61412   0.00000   0.00003   0.00033   0.00036  -2.61377
   D38        0.43699  -0.00001   0.00006   0.00029   0.00035   0.43734
   D39       -1.04159   0.00001  -0.00003   0.00035   0.00032  -1.04127
   D40       -1.19596  -0.00001  -0.00029   0.00014  -0.00016  -1.19611
   D41        0.47430   0.00000  -0.00027   0.00017  -0.00010   0.47420
   D42       -2.75777  -0.00001  -0.00024   0.00013  -0.00011  -2.75788
   D43        2.04683   0.00001  -0.00033   0.00019  -0.00013   2.04670
   D44        1.06676   0.00000   0.00004  -0.00010  -0.00006   1.06670
   D45       -3.09672   0.00000   0.00005  -0.00010  -0.00005  -3.09677
   D46       -1.04394   0.00000   0.00003  -0.00009  -0.00006  -1.04400
   D47       -1.03403   0.00000   0.00003  -0.00011  -0.00008  -1.03411
   D48        1.08568   0.00000   0.00004  -0.00011  -0.00007   1.08561
   D49        3.13846   0.00000   0.00002  -0.00009  -0.00008   3.13838
   D50       -3.12266   0.00000   0.00002  -0.00009  -0.00006  -3.12272
   D51       -1.00294   0.00000   0.00003  -0.00009  -0.00006  -1.00300
   D52        1.04983   0.00000   0.00001  -0.00007  -0.00006   1.04977
   D53       -1.05877   0.00000  -0.00004   0.00005   0.00001  -1.05877
   D54        1.06090   0.00000   0.00000   0.00007   0.00008   1.06097
   D55       -3.14006   0.00000   0.00000   0.00007   0.00007  -3.14000
   D56        3.09567   0.00000  -0.00005   0.00003  -0.00002   3.09565
   D57       -1.06785   0.00000   0.00000   0.00006   0.00005  -1.06780
   D58        1.01437   0.00000  -0.00001   0.00006   0.00005   1.01442
   D59        1.06308   0.00000  -0.00004   0.00007   0.00003   1.06310
   D60       -3.10044   0.00000   0.00000   0.00010   0.00010  -3.10034
   D61       -1.01822   0.00000  -0.00001   0.00010   0.00009  -1.01813
   D62       -0.93924   0.00000   0.00018  -0.00022  -0.00004  -0.93928
   D63        2.15825   0.00000   0.00022  -0.00015   0.00008   2.15833
   D64       -3.07874   0.00000   0.00015  -0.00022  -0.00007  -3.07881
   D65        0.01876   0.00001   0.00019  -0.00015   0.00005   0.01880
   D66        1.15083  -0.00001   0.00013  -0.00030  -0.00017   1.15066
   D67       -2.03486  -0.00001   0.00018  -0.00023  -0.00005  -2.03491
   D68        2.97076   0.00000   0.00001   0.00009   0.00009   2.97085
   D69       -0.12401  -0.00001  -0.00004   0.00001  -0.00003  -0.12404
   D70       -2.98555   0.00000  -0.00004  -0.00010  -0.00014  -2.98569
   D71        0.11183   0.00001   0.00001  -0.00003  -0.00002   0.11181
   D72        0.07769   0.00001  -0.00021   0.00020  -0.00001   0.07768
   D73       -0.04757   0.00000  -0.00027   0.00022  -0.00004  -0.04761
   D74        2.35183  -0.00001   0.00006  -0.00014  -0.00008   2.35175
   D75       -1.03457   0.00000  -0.00001  -0.00003  -0.00004  -1.03461
   D76        1.08628   0.00000  -0.00002  -0.00003  -0.00005   1.08624
   D77        3.10703   0.00000  -0.00002  -0.00004  -0.00006   3.10697
   D78       -3.12709   0.00000   0.00001  -0.00001  -0.00001  -3.12710
   D79       -1.00624   0.00000   0.00000  -0.00001  -0.00001  -1.00625
   D80        1.01451   0.00000   0.00000  -0.00002  -0.00003   1.01448
   D81        1.07271   0.00000   0.00001  -0.00001  -0.00001   1.07270
   D82       -3.08962   0.00000   0.00000  -0.00001  -0.00001  -3.08964
   D83       -1.06887   0.00000   0.00000  -0.00002  -0.00003  -1.06890
   D84       -0.24257   0.00000   0.00037   0.00046   0.00083  -0.24174
   D85        2.87953   0.00000   0.00032   0.00045   0.00077   2.88030
   D86       -2.36259   0.00000   0.00040   0.00047   0.00087  -2.36172
   D87        0.75950   0.00000   0.00034   0.00046   0.00081   0.76031
   D88        1.89475   0.00000   0.00037   0.00047   0.00084   1.89559
   D89       -1.26633   0.00000   0.00031   0.00046   0.00078  -1.26556
   D90        3.11869   0.00000  -0.00008  -0.00010  -0.00018   3.11851
   D91        0.01549   0.00000  -0.00009  -0.00010  -0.00019   0.01530
   D92       -0.00586   0.00000  -0.00004  -0.00009  -0.00013  -0.00599
   D93       -3.10907   0.00000  -0.00005  -0.00009  -0.00014  -3.10921
   D94       -3.11767   0.00001   0.00008   0.00023   0.00030  -3.11737
   D95       -0.01609   0.00000  -0.00002   0.00013   0.00011  -0.01598
   D96        0.00918   0.00001   0.00003   0.00022   0.00026   0.00944
   D97        3.11077   0.00000  -0.00006   0.00013   0.00006   3.11083
   D98        0.00042   0.00000   0.00003  -0.00007  -0.00004   0.00038
   D99       -2.92240   0.00000  -0.00030   0.00012  -0.00018  -2.92258
   D100       3.10715   0.00000   0.00003  -0.00007  -0.00004   3.10712
   D101       0.18433   0.00000  -0.00029   0.00012  -0.00017   0.18416
   D102      -0.00937  -0.00001  -0.00002  -0.00028  -0.00030  -0.00966
   D103       3.08008   0.00000  -0.00015  -0.00010  -0.00025   3.07983
   D104      -3.11091   0.00000   0.00008  -0.00018  -0.00010  -3.11101
   D105      -0.02147   0.00000  -0.00005  -0.00001  -0.00006  -0.02152
   D106       0.00548   0.00001   0.00000   0.00021   0.00021   0.00569
   D107       2.92896   0.00000   0.00032   0.00001   0.00032   2.92928
   D108      -3.08451   0.00000   0.00013   0.00004   0.00016  -3.08434
   D109      -0.16102   0.00000   0.00045  -0.00017   0.00028  -0.16075
   D110      -0.50980   0.00000  -0.00016  -0.00003  -0.00019  -0.50999
   D111      -2.07232   0.00000  -0.00005   0.00000  -0.00005  -2.07238
   D112       1.15864   0.00001   0.00002  -0.00007  -0.00004   1.15860
   D113       2.77028  -0.00001  -0.00019  -0.00018  -0.00036   2.76992
   D114       2.89011   0.00000  -0.00054   0.00020  -0.00034   2.88977
   D115       1.32759   0.00000  -0.00043   0.00023  -0.00020   1.32739
   D116      -1.72463   0.00001  -0.00036   0.00017  -0.00019  -1.72482
   D117      -0.11299  -0.00001  -0.00057   0.00006  -0.00051  -0.11350
   D118      -1.05193   0.00000  -0.00008  -0.00001  -0.00009  -1.05202
   D119       3.10630   0.00000  -0.00006  -0.00003  -0.00010   3.10620
   D120       1.08304   0.00000  -0.00006  -0.00001  -0.00006   1.08298
   D121       1.05580   0.00000  -0.00006  -0.00002  -0.00007   1.05572
   D122      -1.06917   0.00000  -0.00004  -0.00003  -0.00008  -1.06924
   D123      -3.09242   0.00000  -0.00003  -0.00001  -0.00004  -3.09246
   D124      -3.13368   0.00000  -0.00006  -0.00002  -0.00008  -3.13376
   D125       1.02454   0.00000  -0.00004  -0.00003  -0.00008   1.02446
   D126      -0.99871   0.00000  -0.00004  -0.00001  -0.00005  -0.99876
   D127       0.47598   0.00000   0.00019   0.00035   0.00054   0.47652
   D128      -2.66450   0.00001   0.00037   0.00034   0.00072  -2.66378
   D129       2.59894   0.00000   0.00016   0.00035   0.00052   2.59946
   D130      -0.54154   0.00000   0.00034   0.00035   0.00069  -0.54084
   D131      -1.65161   0.00000   0.00019   0.00034   0.00053  -1.65108
   D132       1.49109   0.00000   0.00037   0.00034   0.00071   1.49180
   D133      -3.13298   0.00000   0.00012  -0.00012   0.00000  -3.13298
   D134      -0.00075   0.00000   0.00001   0.00005   0.00006  -0.00068
   D135       0.00765   0.00000  -0.00003  -0.00012  -0.00015   0.00750
   D136       3.13988   0.00000  -0.00015   0.00006  -0.00009   3.13980
   D137       3.13301   0.00000  -0.00010  -0.00004  -0.00014   3.13286
   D138       0.01248   0.00000  -0.00001   0.00012   0.00011   0.01258
   D139      -0.00773   0.00000   0.00003  -0.00004  -0.00001  -0.00774
   D140      -3.12826   0.00001   0.00013   0.00011   0.00024  -3.12802
   D141      -0.00481   0.00001   0.00002   0.00024   0.00026  -0.00456
   D142       3.05482   0.00000   0.00046   0.00008   0.00053   3.05536
   D143      -3.13787   0.00000   0.00012   0.00008   0.00020  -3.13767
   D144      -0.07824   0.00000   0.00056  -0.00008   0.00048  -0.07776
   D145       0.00509   0.00000  -0.00002   0.00019   0.00017   0.00526
   D146      -3.10996   0.00001   0.00022   0.00016   0.00038  -3.10958
   D147       3.12562   0.00000  -0.00012   0.00004  -0.00008   3.12554
   D148       0.01058   0.00000   0.00012   0.00001   0.00012   0.01071
   D149      -0.00021  -0.00001   0.00000  -0.00026  -0.00026  -0.00047
   D150      -3.06529   0.00000  -0.00041  -0.00011  -0.00052  -3.06580
   D151       3.11503  -0.00001  -0.00023  -0.00023  -0.00046   3.11456
   D152       0.04995  -0.00001  -0.00064  -0.00008  -0.00072   0.04923
   D153      -1.52528   0.00000  -0.00013  -0.00014  -0.00026  -1.52554
   D154       0.17206   0.00001  -0.00017  -0.00021  -0.00037   0.17169
   D155       1.65938   0.00000  -0.00016  -0.00018  -0.00034   1.65904
   D156      -3.12872   0.00001   0.00006   0.00004   0.00010  -3.12862
   D157       1.52205   0.00000   0.00038  -0.00032   0.00006   1.52211
   D158      -3.06379   0.00000   0.00033  -0.00039  -0.00005  -3.06385
   D159      -1.57648  -0.00001   0.00034  -0.00036  -0.00002  -1.57649
   D160      -0.08139   0.00000   0.00056  -0.00014   0.00042  -0.08097
   D161       0.00225  -0.00001   0.00034  -0.00026   0.00008   0.00232
   D162      -2.52979   0.00000   0.00022   0.00003   0.00026  -2.52953
   D163       1.74187   0.00000   0.00007  -0.00013  -0.00007   1.74180
   D164       0.04456  -0.00001   0.00010  -0.00007   0.00004   0.04460
   D165      -1.45524   0.00000   0.00010  -0.00008   0.00002  -1.45522
   D166      -2.94704  -0.00001  -0.00013  -0.00031  -0.00044  -2.94749
   D167      -0.62704   0.00000  -0.00032   0.00028  -0.00003  -0.62707
   D168      -2.32435  -0.00001  -0.00028   0.00035   0.00007  -2.32428
   D169       2.45904   0.00000  -0.00028   0.00033   0.00005   2.45909
   D170       0.96723  -0.00001  -0.00051   0.00010  -0.00041   0.96682
   D171       0.82536   0.00001   0.00023   0.00023   0.00046   0.82581
   D172      -2.33111   0.00001   0.00036  -0.00025   0.00011  -2.33101
   D173       0.09051  -0.00001   0.00004  -0.00011  -0.00007   0.09045
   D174      -3.10544  -0.00001   0.00025  -0.00012   0.00014  -3.10531
   D175      -3.03692   0.00000  -0.00008   0.00035   0.00027  -3.03665
   D176       0.05031   0.00000   0.00014   0.00033   0.00047   0.05078
   D177      -1.14723   0.00000  -0.00066  -0.00118  -0.00184  -1.14906
   D178       0.89755   0.00000  -0.00065  -0.00114  -0.00179   0.89576
   D179       3.02428   0.00000  -0.00063  -0.00113  -0.00176   3.02252
   D180       1.98022  -0.00001  -0.00054  -0.00163  -0.00217   1.97805
   D181      -2.25819  -0.00001  -0.00054  -0.00159  -0.00212  -2.26031
   D182      -0.13146   0.00000  -0.00051  -0.00159  -0.00210  -0.13356
   D183       3.09908   0.00000  -0.00038  -0.00019  -0.00056   3.09852
   D184       1.41728  -0.00001  -0.00041  -0.00021  -0.00061   1.41667
   D185      -1.63769   0.00001  -0.00044  -0.00016  -0.00060  -1.63829
   D186      -0.16516  -0.00001  -0.00031  -0.00019  -0.00050  -0.16566
   D187      -1.53081   0.00000  -0.00027   0.00022  -0.00005  -1.53086
   D188       0.49533  -0.00001  -0.00025   0.00011  -0.00014   0.49518
   D189       2.57598   0.00000  -0.00024   0.00015  -0.00008   2.57590
   D190       1.66502   0.00000  -0.00048   0.00023  -0.00025   1.66477
   D191      -2.59203  -0.00001  -0.00047   0.00012  -0.00034  -2.59237
   D192      -0.51138   0.00000  -0.00045   0.00017  -0.00028  -0.51166
   D193       0.87152  -0.00001  -0.00018  -0.00010  -0.00028   0.87124
   D194      -2.31003   0.00000  -0.00001  -0.00013  -0.00014  -2.31018
   D195      -1.20258  -0.00001  -0.00016  -0.00006  -0.00022  -1.20279
   D196       1.89905   0.00000   0.00000  -0.00008  -0.00008   1.89897
   D197       3.02668   0.00000  -0.00019  -0.00006  -0.00024   3.02644
   D198      -0.15488   0.00000  -0.00002  -0.00008  -0.00010  -0.15498
   D199       0.87740   0.00000   0.00005  -0.00030  -0.00025   0.87716
   D200      -2.22205   0.00000  -0.00012  -0.00027  -0.00039  -2.22244
   D201       0.00302   0.00000  -0.00033   0.00009  -0.00024   0.00278
   D202      -2.93891   0.00000  -0.00004   0.00001  -0.00003  -2.93894
   D203       3.10409   0.00000  -0.00016   0.00006  -0.00010   3.10398
   D204       0.16215   0.00000   0.00012  -0.00002   0.00011   0.16226
   D205       2.16614   0.00000   0.00014   0.00004   0.00018   2.16632
   D206      -2.56726  -0.00001   0.00003   0.00001   0.00004  -2.56722
   D207       0.49838  -0.00001  -0.00007   0.00006  -0.00001   0.49837
   D208      -1.11908   0.00001   0.00017   0.00019   0.00036  -1.11872
   D209      -2.43996   0.00000   0.00055   0.00014   0.00069  -2.43927
   D210      -0.34653   0.00000   0.00057   0.00013   0.00070  -0.34583
   D211       1.72750   0.00000   0.00052   0.00014   0.00066   1.72816
   D212       0.89936   0.00000   0.00084   0.00006   0.00090   0.90026
   D213       2.99279   0.00000   0.00085   0.00005   0.00091   2.99370
   D214      -1.21636   0.00000   0.00080   0.00006   0.00087  -1.21549
         Item               Value     Threshold  Converged?
 Maximum Force            0.000035     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.004185     0.001800     NO 
 RMS     Displacement     0.000624     0.001200     YES
 Predicted change in Energy=-1.654044D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.131418   -2.721911   -3.372271
      2          6           0       -3.385167   -1.373568   -3.549754
      3          6           0       -2.130806   -1.257980   -2.727127
      4          6           0       -1.725770   -0.344023   -1.763848
      5          7           0       -1.065903   -2.165729   -2.832533
      6          6           0       -0.077563   -1.782938   -1.953924
      7          7           0       -0.446144   -0.679539   -1.290551
      8          6           0       -5.234543   -0.760984   -0.113253
      9          6           0       -5.852657    0.289479    0.834711
     10          6           0       -5.154257    1.669687    0.740037
     11          6           0       -3.683725    1.556150    1.117601
     12          8           0       -3.312229    1.042766    2.213057
     13          8           0       -2.802012    1.987040    0.192073
     14          6           0       -2.249697   -3.814236    3.276845
     15          6           0       -0.823175   -3.586034    3.823191
     16          6           0       -0.046522   -2.545777    3.057640
     17          6           0       -0.245985   -1.929129    1.831902
     18          7           0        1.132601   -1.968404    3.559585
     19          6           0        1.595567   -1.038508    2.661015
     20          7           0        0.778771   -0.997594    1.599531
     21          6           0        4.644473   -4.047543   -1.285357
     22          6           0        5.120284   -2.654179   -1.750823
     23          6           0        4.094493   -1.582286   -1.496679
     24          6           0        3.086073   -1.465899   -0.551415
     25          7           0        3.998511   -0.414361   -2.267409
     26          6           0        2.960411    0.350497   -1.790479
     27          7           0        2.390783   -0.266341   -0.748397
     28          1           0       -5.048285   -2.730565   -3.973259
     29          1           0       -4.407498   -2.880111   -2.323788
     30          1           0       -3.518608   -3.574413   -3.696402
     31          1           0       -4.049985   -0.550779   -3.265298
     32          1           0       -3.150847   -1.228176   -4.615349
     33          1           0       -2.265858    0.503455   -1.371502
     34          1           0       -1.037977   -2.972609   -3.441814
     35          1           0        0.853325   -2.311867   -1.835306
     36          1           0       -4.179352   -0.938927    0.128353
     37          1           0       -5.296060   -0.428644   -1.159133
     38          1           0       -5.766858   -1.718105   -0.031955
     39          1           0       -6.919267    0.415987    0.602422
     40          1           0       -5.783166   -0.064386    1.870840
     41          1           0       -5.234830    2.083695   -0.271041
     42          1           0       -5.637803    2.367928    1.436938
     43          1           0       -2.835374   -2.888165    3.306087
     44          1           0       -2.767987   -4.567468    3.880595
     45          1           0       -2.226459   -4.174790    2.240631
     46          1           0       -0.890868   -3.277710    4.877273
     47          1           0       -0.274170   -4.540120    3.813475
     48          1           0       -1.050912   -2.060264    1.129755
     49          1           0        1.551788   -2.177597    4.456753
     50          1           0        2.451758   -0.400177    2.803032
     51          1           0        4.436087   -4.057993   -0.208527
     52          1           0        3.733639   -4.352048   -1.814629
     53          1           0        5.418536   -4.798657   -1.478834
     54          1           0        5.353872   -2.690658   -2.824879
     55          1           0        6.060500   -2.403028   -1.238155
     56          1           0        2.813309   -2.149170    0.233621
     57          1           0        4.585013   -0.181671   -3.058687
     58          1           0        2.634062    1.289270   -2.204065
     59          8           0       -0.672689    1.259820    1.060849
     60          1           0       -0.984328    0.867544    1.902914
     61          1           0       -1.698927    1.676278    0.550407
     62          6           0        3.085821    2.679445    1.330985
     63          8           0        2.491593    1.598272    1.607519
     64          7           0        2.408072    3.776346    0.862128
     65          6           0        0.947098    3.812057    0.754227
     66          6           0        0.421601    3.267177   -0.579190
     67          8           0        0.816337    2.135375   -1.028022
     68          7           0       -0.501626    4.012024   -1.220222
     69          1           0        0.512715    3.148580    1.512437
     70          1           0        0.599538    4.835752    0.931167
     71          1           0        2.932176    4.609694    0.624415
     72          1           0       -0.793771    4.884253   -0.791865
     73          6           0       -1.288636    3.533344   -2.371817
     74          1           0       -1.384122    4.332367   -3.114113
     75          1           0       -0.774059    2.679352   -2.815823
     76          1           0       -2.277719    3.213717   -2.024394
     77          6           0        4.584725    2.836318    1.519552
     78          1           0        4.819592    2.778801    2.588980
     79          1           0        5.098592    2.005390    1.025430
     80          1           0        4.973674    3.782344    1.128522
     81         27           0        0.789989    0.401768    0.172793
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009192      0.0742982      0.0674966
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.3409140247 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125254.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000158   -0.000018   -0.000114 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7605 S= 0.5052
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1899.44095841     A.U. after   14 cycles
            NFock= 14  Conv=0.68D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7605 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7605,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125254.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000007252    0.000002724   -0.000000720
      3        6           0.000011358    0.000011871    0.000012813
      4        6           0.000002444   -0.000007654   -0.000020413
      5        7          -0.000001378   -0.000003292    0.000005680
      6        6          -0.000008529    0.000001133   -0.000006204
      7        7          -0.000001872    0.000015818    0.000016473
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001093    0.000028657    0.000012308
     10        6           0.000022425   -0.000028740   -0.000002726
     11        6          -0.000036383    0.000019325   -0.000004443
     12        8           0.000010855   -0.000015711    0.000000806
     13        8           0.000006482   -0.000018562    0.000007870
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000006137   -0.000005675    0.000010591
     16        6           0.000046466    0.000015320   -0.000017638
     17        6          -0.000020405   -0.000015235    0.000002557
     18        7          -0.000048376    0.000001795   -0.000004373
     19        6           0.000013229   -0.000013907    0.000014061
     20        7           0.000016629    0.000012055   -0.000004630
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000007197    0.000001136   -0.000002854
     23        6           0.000006353   -0.000019746    0.000026840
     24        6          -0.000019399    0.000005357   -0.000015551
     25        7           0.000010028    0.000030018   -0.000001747
     26        6          -0.000006955   -0.000012517   -0.000025794
     27        7           0.000001509   -0.000012489    0.000010743
     28        1           0.000001094    0.000001238   -0.000000767
     29        1          -0.000000664    0.000001240   -0.000002669
     30        1          -0.000001327    0.000002285    0.000000011
     31        1           0.000000920   -0.000000014   -0.000002915
     32        1           0.000000741   -0.000002752    0.000000113
     33        1          -0.000005211    0.000002194    0.000001621
     34        1          -0.000002398    0.000001215   -0.000000070
     35        1           0.000000920   -0.000000284   -0.000003432
     36        1          -0.000000450    0.000002308    0.000005565
     37        1           0.000000723    0.000001065    0.000002074
     38        1          -0.000001273    0.000002043    0.000000497
     39        1           0.000000331   -0.000003612    0.000000420
     40        1           0.000000523   -0.000005386   -0.000002221
     41        1          -0.000000218    0.000004238   -0.000001309
     42        1          -0.000005558    0.000008998   -0.000001561
     43        1           0.000000862    0.000000555   -0.000001373
     44        1           0.000001647   -0.000000343   -0.000001139
     45        1           0.000000512    0.000000292   -0.000000679
     46        1          -0.000002760   -0.000001565   -0.000000938
     47        1           0.000000801    0.000001410   -0.000003133
     48        1           0.000002637    0.000003469    0.000002789
     49        1           0.000005324   -0.000001858    0.000001881
     50        1           0.000001724    0.000009606    0.000000857
     51        1          -0.000000924    0.000000094    0.000000547
     52        1          -0.000000802   -0.000000018   -0.000000674
     53        1           0.000000933   -0.000001438    0.000000704
     54        1           0.000003064   -0.000000764    0.000000402
     55        1          -0.000000002   -0.000000163   -0.000002489
     56        1           0.000004623   -0.000004434   -0.000006787
     57        1          -0.000003417   -0.000000760    0.000003408
     58        1           0.000003356    0.000001315    0.000003444
     59        8          -0.000024436   -0.000056549    0.000016791
     60        1           0.000019872    0.000039468   -0.000002143
     61        1           0.000012693    0.000014941   -0.000007016
     62        6           0.000008257   -0.000003440   -0.000008929
     63        8          -0.000026783    0.000015371   -0.000000804
     64        7          -0.000001305   -0.000002115   -0.000003801
     65        6           0.000006695   -0.000002261    0.000005409
     66        6          -0.000015795   -0.000034668    0.000008142
     67        8          -0.000000035    0.000023562   -0.000017260
     68        7           0.000013207    0.000017020   -0.000011534
     69        1          -0.000003436    0.000005165    0.000001101
     70        1           0.000002897   -0.000000750   -0.000000635
     71        1          -0.000001245   -0.000001076    0.000001061
     72        1          -0.000002834    0.000000482   -0.000001413
     73        6          -0.000013260    0.000000382    0.000008003
     74        1           0.000004570    0.000000230    0.000001941
     75        1           0.000000158    0.000000586   -0.000002135
     76        1           0.000004281   -0.000004019   -0.000000751
     77        6          -0.000005042    0.000007102    0.000015221
     78        1          -0.000000115   -0.000004697   -0.000002712
     79        1           0.000000151    0.000000055   -0.000004185
     80        1           0.000000253   -0.000000155    0.000001882
     81       27           0.000032260   -0.000009164    0.000004985
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000056549 RMS     0.000011224

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000033593 RMS     0.000005215
 Search for a local minimum.
 Step number  35 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35
 DE= -2.35D-08 DEPred=-1.65D-07 R= 1.42D-01
 Trust test= 1.42D-01 RLast= 6.95D-03 DXMaxT set to 3.18D-01
 ITU=  0 -1  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00091   0.00130   0.00207   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00265   0.00296   0.00355
     Eigenvalues ---    0.00393   0.00451   0.00531   0.00559   0.00682
     Eigenvalues ---    0.00777   0.00861   0.01124   0.01231   0.01287
     Eigenvalues ---    0.01340   0.01376   0.01430   0.01461   0.01633
     Eigenvalues ---    0.01756   0.01791   0.01839   0.01843   0.01888
     Eigenvalues ---    0.01918   0.01946   0.01987   0.02051   0.02130
     Eigenvalues ---    0.02176   0.02227   0.02275   0.02283   0.02350
     Eigenvalues ---    0.02381   0.02523   0.02642   0.02852   0.03010
     Eigenvalues ---    0.03259   0.03576   0.03709   0.03894   0.03941
     Eigenvalues ---    0.04027   0.04127   0.04296   0.04420   0.04763
     Eigenvalues ---    0.04986   0.05175   0.05288   0.05353   0.05371
     Eigenvalues ---    0.05383   0.05393   0.05406   0.05432   0.05483
     Eigenvalues ---    0.05507   0.05509   0.05518   0.05542   0.05716
     Eigenvalues ---    0.06115   0.06444   0.06855   0.06914   0.06943
     Eigenvalues ---    0.07128   0.07465   0.07529   0.07716   0.07846
     Eigenvalues ---    0.08246   0.08302   0.08452   0.09070   0.09271
     Eigenvalues ---    0.09369   0.09505   0.09587   0.09926   0.10080
     Eigenvalues ---    0.10469   0.10702   0.11670   0.12229   0.12615
     Eigenvalues ---    0.12735   0.12828   0.12980   0.13063   0.13461
     Eigenvalues ---    0.14933   0.15617   0.15822   0.15906   0.15958
     Eigenvalues ---    0.15972   0.15984   0.15989   0.15990   0.15993
     Eigenvalues ---    0.15996   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16004   0.16006   0.16009   0.16010   0.16021
     Eigenvalues ---    0.16032   0.16054   0.16060   0.16091   0.16225
     Eigenvalues ---    0.16335   0.16520   0.17241   0.20253   0.20867
     Eigenvalues ---    0.21042   0.21497   0.21771   0.22218   0.22467
     Eigenvalues ---    0.22638   0.22814   0.22945   0.23073   0.23561
     Eigenvalues ---    0.23565   0.24016   0.24383   0.24426   0.24607
     Eigenvalues ---    0.24861   0.25033   0.25565   0.26727   0.27238
     Eigenvalues ---    0.27726   0.27987   0.28100   0.28188   0.28244
     Eigenvalues ---    0.29483   0.30476   0.31264   0.31447   0.31604
     Eigenvalues ---    0.31768   0.33596   0.33629   0.33643   0.33685
     Eigenvalues ---    0.33694   0.33757   0.33759   0.33771   0.33803
     Eigenvalues ---    0.33865   0.33980   0.33982   0.34023   0.34024
     Eigenvalues ---    0.34043   0.34059   0.34082   0.34095   0.34102
     Eigenvalues ---    0.34127   0.34165   0.34173   0.34176   0.34220
     Eigenvalues ---    0.34233   0.34245   0.34258   0.34285   0.34333
     Eigenvalues ---    0.34603   0.35125   0.35667   0.36052   0.36301
     Eigenvalues ---    0.36321   0.36338   0.36365   0.36396   0.39209
     Eigenvalues ---    0.39523   0.39773   0.42466   0.42608   0.42724
     Eigenvalues ---    0.45147   0.45163   0.45293   0.45493   0.45594
     Eigenvalues ---    0.45607   0.45696   0.45714   0.48716   0.48828
     Eigenvalues ---    0.49046   0.49089   0.49329   0.54843   0.55006
     Eigenvalues ---    0.55457   0.55646   0.56122   0.71405   0.71583
     Eigenvalues ---    0.749731000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-3.40486151D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.24346    0.08169   -0.40966   -0.08629    0.17080
 Iteration  1 RMS(Cart)=  0.00071054 RMS(Int)=  0.00000039
 Iteration  2 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440  -0.00001   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00001   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00000   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00001   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00001   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00000   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00000   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00000   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00000   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93146  -0.00001  -0.00001  -0.00002  -0.00003   2.93144
    R2        2.07174   0.00000   0.00000   0.00000   0.00000   2.07174
    R3        2.07058   0.00000   0.00000   0.00000   0.00001   2.07058
    R4        2.07643   0.00000   0.00000   0.00000   0.00000   2.07643
    R5        2.84308   0.00000  -0.00001   0.00001   0.00000   2.84308
    R6        2.06999   0.00000   0.00000   0.00000   0.00000   2.06999
    R7        2.08002   0.00000   0.00000   0.00000   0.00000   2.08002
    R8        2.62344   0.00001  -0.00002   0.00001  -0.00001   2.62343
    R9        2.65178  -0.00001   0.00003  -0.00001   0.00002   2.65179
   R10        2.65506  -0.00001   0.00002  -0.00002  -0.00001   2.65506
   R11        2.03867   0.00000  -0.00001   0.00000   0.00000   2.03867
   R12        2.60158   0.00000  -0.00001   0.00001   0.00000   2.60158
   R13        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   R14        2.53068   0.00000  -0.00001   0.00000  -0.00001   2.53067
   R15        2.03564   0.00000   0.00000   0.00000   0.00000   2.03564
   R16        4.15681   0.00001   0.00019   0.00000   0.00019   4.15700
   R17        2.91788  -0.00001  -0.00001  -0.00002  -0.00003   2.91785
   R18        2.07308   0.00000   0.00000   0.00000  -0.00001   2.07307
   R19        2.07707   0.00000   0.00000   0.00000   0.00000   2.07707
   R20        2.07530   0.00000   0.00000   0.00000   0.00000   2.07530
   R21        2.92859   0.00001   0.00005   0.00003   0.00008   2.92867
   R22        2.07665   0.00000   0.00000   0.00000   0.00000   2.07666
   R23        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R24        2.87705  -0.00001  -0.00003  -0.00002  -0.00005   2.87700
   R25        2.07024   0.00000  -0.00001   0.00000  -0.00001   2.07023
   R26        2.07615   0.00000  -0.00001   0.00000  -0.00001   2.07613
   R27        2.39153   0.00000  -0.00003   0.00003  -0.00001   2.39152
   R28        2.54916   0.00002   0.00007  -0.00001   0.00005   2.54921
   R29        4.45030   0.00000   0.00054  -0.00054  -0.00001   4.45030
   R30        2.26907   0.00001  -0.00045   0.00044   0.00000   2.26906
   R31        2.91872   0.00000   0.00001  -0.00001   0.00000   2.91872
   R32        2.07137   0.00000   0.00000   0.00000   0.00000   2.07137
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07378   0.00000   0.00000   0.00000   0.00000   2.07377
   R35        2.84803   0.00000  -0.00001   0.00000  -0.00001   2.84802
   R36        2.07933   0.00000   0.00000   0.00000   0.00001   2.07934
   R37        2.08023   0.00000   0.00000   0.00000   0.00000   2.08023
   R38        2.62017   0.00001   0.00002   0.00001   0.00003   2.62020
   R39        2.65615  -0.00002  -0.00003  -0.00003  -0.00006   2.65609
   R40        2.65362   0.00000  -0.00003   0.00002  -0.00002   2.65360
   R41        2.03364   0.00000   0.00000   0.00000   0.00000   2.03364
   R42        2.59552   0.00001   0.00002   0.00002   0.00004   2.59556
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91263
   R44        2.53222  -0.00001  -0.00001  -0.00001  -0.00002   2.53219
   R45        2.03591   0.00000   0.00000  -0.00001  -0.00002   2.03589
   R46        3.77658   0.00001  -0.00001   0.00035   0.00033   3.77691
   R47        2.91809   0.00000   0.00002   0.00000   0.00002   2.91811
   R48        2.07276   0.00000   0.00000   0.00000   0.00000   2.07276
   R49        2.07222   0.00000  -0.00001   0.00000   0.00000   2.07222
   R50        2.07076   0.00000   0.00000   0.00000   0.00000   2.07076
   R51        2.84452   0.00000   0.00000   0.00000   0.00000   2.84452
   R52        2.07826   0.00000   0.00000   0.00000   0.00000   2.07826
   R53        2.07862   0.00000   0.00000   0.00000   0.00000   2.07862
   R54        2.62119   0.00002   0.00003   0.00002   0.00005   2.62125
   R55        2.65053  -0.00002  -0.00004  -0.00003  -0.00006   2.65047
   R56        2.64641   0.00000  -0.00003  -0.00001  -0.00004   2.64637
   R57        2.03314   0.00000   0.00001   0.00000   0.00001   2.03315
   R58        2.59803   0.00001   0.00002   0.00002   0.00003   2.59806
   R59        1.91250   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52892  -0.00001   0.00000  -0.00001  -0.00001   2.52890
   R61        2.03429   0.00000   0.00000   0.00000   0.00000   2.03429
   R62        3.71152  -0.00001   0.00000  -0.00003  -0.00003   3.71149
   R63        1.85161   0.00001  -0.00001   0.00003   0.00002   1.85163
   R64        2.30450  -0.00001   0.00045  -0.00016   0.00029   2.30479
   R65        3.61739   0.00000   0.00005   0.00003   0.00008   3.61747
   R66        2.38922   0.00001   0.00001   0.00002   0.00003   2.38926
   R67        2.59269   0.00000   0.00001  -0.00002  -0.00002   2.59267
   R68        2.87019  -0.00001  -0.00001  -0.00001  -0.00003   2.87017
   R69        4.77526  -0.00002  -0.00030  -0.00211  -0.00240   4.77286
   R70        2.76918   0.00000   0.00001   0.00001   0.00001   2.76919
   R71        1.91382   0.00000   0.00000   0.00000   0.00000   1.91382
   R72        2.89754   0.00000  -0.00001   0.00000  -0.00002   2.89752
   R73        2.07334   0.00000   0.00001   0.00002   0.00002   2.07337
   R74        2.07014   0.00000   0.00000   0.00000   0.00000   2.07014
   R75        2.41873   0.00001   0.00004  -0.00001   0.00002   2.41875
   R76        2.54803  -0.00002   0.00000   0.00000   0.00000   2.54802
   R77        3.98551  -0.00001  -0.00014   0.00032   0.00018   3.98569
   R78        1.91751   0.00000   0.00001   0.00000   0.00001   1.91751
   R79        2.78675   0.00001  -0.00001   0.00001   0.00000   2.78675
   R80        2.06885   0.00000   0.00001   0.00000   0.00000   2.06885
   R81        2.06252   0.00000  -0.00001   0.00000   0.00000   2.06251
   R82        2.07108   0.00000  -0.00001   0.00000  -0.00001   2.07107
   R83        2.07194   0.00000   0.00000   0.00002   0.00002   2.07196
   R84        2.06893   0.00000  -0.00001  -0.00002  -0.00003   2.06891
   R85        2.06936   0.00000   0.00000   0.00000   0.00001   2.06936
    A1        1.92459   0.00000   0.00001   0.00000   0.00001   1.92460
    A2        1.93498   0.00000  -0.00001   0.00001   0.00000   1.93498
    A3        1.95230   0.00000   0.00002   0.00002   0.00004   1.95234
    A4        1.88883   0.00000   0.00000  -0.00001  -0.00001   1.88882
    A5        1.87401   0.00000  -0.00001  -0.00002  -0.00003   1.87398
    A6        1.88681   0.00000   0.00000   0.00000  -0.00001   1.88680
    A7        1.98810   0.00000  -0.00004   0.00003  -0.00001   1.98810
    A8        1.90838   0.00000  -0.00002  -0.00001  -0.00002   1.90835
    A9        1.90496   0.00000   0.00004   0.00001   0.00005   1.90501
   A10        1.88212   0.00000   0.00002  -0.00003  -0.00001   1.88211
   A11        1.91953   0.00000   0.00000   0.00000   0.00000   1.91953
   A12        1.85604   0.00000   0.00000   0.00000   0.00000   1.85604
   A13        2.30936  -0.00001   0.00006  -0.00006   0.00000   2.30936
   A14        2.14354   0.00001  -0.00006   0.00005  -0.00001   2.14353
   A15        1.83029   0.00000   0.00000   0.00001   0.00001   1.83029
   A16        1.92011   0.00000   0.00001   0.00000   0.00000   1.92011
   A17        2.24395   0.00000  -0.00003   0.00000  -0.00003   2.24393
   A18        2.11886   0.00001   0.00002   0.00000   0.00002   2.11889
   A19        1.89336   0.00000  -0.00002  -0.00001  -0.00002   1.89334
   A20        2.19228   0.00000  -0.00001   0.00000  -0.00001   2.19227
   A21        2.19743   0.00000   0.00002   0.00001   0.00003   2.19747
   A22        1.92585   0.00000   0.00002   0.00000   0.00002   1.92587
   A23        2.15812   0.00000   0.00000   0.00001   0.00001   2.15813
   A24        2.19921   0.00000  -0.00002  -0.00001  -0.00003   2.19918
   A25        1.85517   0.00000  -0.00001   0.00001  -0.00001   1.85516
   A26        2.23766  -0.00001  -0.00017   0.00011  -0.00007   2.23760
   A27        2.18940   0.00001   0.00018  -0.00011   0.00007   2.18946
   A28        1.93926   0.00001   0.00003   0.00002   0.00005   1.93932
   A29        1.93487   0.00000   0.00001   0.00000   0.00001   1.93488
   A30        1.93204   0.00000  -0.00005   0.00000  -0.00004   1.93199
   A31        1.88856   0.00000   0.00000  -0.00001  -0.00002   1.88855
   A32        1.88448   0.00000   0.00001   0.00000   0.00000   1.88448
   A33        1.88266   0.00000   0.00000  -0.00001  -0.00001   1.88265
   A34        1.96924   0.00001   0.00009   0.00002   0.00010   1.96934
   A35        1.91462   0.00000  -0.00001   0.00000  -0.00001   1.91461
   A36        1.91243   0.00000   0.00001   0.00002   0.00003   1.91246
   A37        1.89860   0.00000  -0.00005  -0.00001  -0.00006   1.89854
   A38        1.89274  -0.00001  -0.00005  -0.00002  -0.00007   1.89267
   A39        1.87365   0.00000   0.00000   0.00000   0.00000   1.87365
   A40        1.93234   0.00000  -0.00002   0.00001  -0.00002   1.93232
   A41        1.93885   0.00000  -0.00001   0.00000  -0.00001   1.93884
   A42        1.90596  -0.00001  -0.00009  -0.00003  -0.00013   1.90583
   A43        1.90509   0.00000   0.00005   0.00000   0.00006   1.90515
   A44        1.89146   0.00001   0.00002   0.00001   0.00003   1.89150
   A45        1.88902   0.00000   0.00005   0.00002   0.00007   1.88909
   A46        2.12757   0.00001   0.00004  -0.00002   0.00002   2.12758
   A47        2.02345   0.00000   0.00002   0.00002   0.00004   2.02349
   A48        2.13129  -0.00001  -0.00005   0.00000  -0.00005   2.13124
   A49        1.77865   0.00001   0.00006   0.00010   0.00017   1.77881
   A50        1.88919  -0.00001  -0.00009  -0.00002  -0.00011   1.88908
   A51        1.93824   0.00000  -0.00001   0.00000  -0.00001   1.93823
   A52        1.92149   0.00000  -0.00001  -0.00001  -0.00002   1.92147
   A53        1.94228   0.00000   0.00000   0.00000   0.00000   1.94228
   A54        1.88952   0.00000  -0.00001  -0.00001  -0.00001   1.88951
   A55        1.89029   0.00000   0.00002   0.00001   0.00003   1.89032
   A56        1.88017   0.00000   0.00000   0.00001   0.00001   1.88017
   A57        1.98041   0.00001  -0.00002   0.00001  -0.00001   1.98040
   A58        1.90016   0.00000  -0.00002  -0.00002  -0.00004   1.90013
   A59        1.90652   0.00000   0.00000   0.00001   0.00001   1.90653
   A60        1.90170   0.00000   0.00002  -0.00001   0.00001   1.90171
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   A63        2.32114  -0.00001  -0.00010  -0.00002  -0.00012   2.32103
   A64        2.13463   0.00001   0.00010   0.00001   0.00011   2.13475
   A65        1.82729   0.00000   0.00000   0.00000   0.00000   1.82728
   A66        1.91382   0.00000   0.00000   0.00001   0.00001   1.91383
   A67        2.25261   0.00000  -0.00001  -0.00001  -0.00002   2.25259
   A68        2.11613   0.00000   0.00001   0.00001   0.00002   2.11615
   A69        1.90418   0.00001   0.00000   0.00000   0.00000   1.90419
   A70        2.18841   0.00000   0.00001   0.00002   0.00003   2.18844
   A71        2.18983  -0.00001  -0.00001  -0.00002  -0.00003   2.18981
   A72        1.91076   0.00000  -0.00001   0.00001   0.00000   1.91076
   A73        2.19294   0.00000  -0.00001  -0.00003  -0.00004   2.19289
   A74        2.17822   0.00001   0.00002   0.00002   0.00003   2.17825
   A75        1.86867   0.00000   0.00001  -0.00002   0.00000   1.86867
   A76        2.19782   0.00000  -0.00001  -0.00005  -0.00007   2.19775
   A77        2.19381   0.00000   0.00001   0.00005   0.00006   2.19387
   A78        1.94235   0.00000   0.00000   0.00000   0.00000   1.94235
   A79        1.94015   0.00000  -0.00001   0.00000  -0.00001   1.94015
   A80        1.92582   0.00000  -0.00002  -0.00001  -0.00003   1.92580
   A81        1.88956   0.00000   0.00002  -0.00001   0.00001   1.88958
   A82        1.87655   0.00000   0.00000   0.00000   0.00001   1.87656
   A83        1.88723   0.00000   0.00001   0.00000   0.00002   1.88725
   A84        1.96240   0.00001   0.00000   0.00002   0.00002   1.96242
   A85        1.90699   0.00000  -0.00002   0.00000  -0.00002   1.90697
   A86        1.90595   0.00000   0.00000   0.00000   0.00000   1.90595
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   A88        1.91901   0.00000   0.00002  -0.00001   0.00001   1.91902
   A89        1.85584   0.00000  -0.00001  -0.00001  -0.00002   1.85583
   A90        2.30534   0.00000  -0.00008   0.00000  -0.00007   2.30527
   A91        2.14935   0.00000   0.00008  -0.00001   0.00007   2.14942
   A92        1.82849   0.00000   0.00000   0.00001   0.00000   1.82850
   A93        1.91449  -0.00001   0.00000  -0.00001  -0.00001   1.91448
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   A95        2.11852   0.00000   0.00001  -0.00001   0.00000   2.11853
   A96        1.90107   0.00000   0.00000   0.00000   0.00000   1.90107
   A97        2.19127   0.00000   0.00000   0.00001   0.00001   2.19128
   A98        2.19063   0.00000  -0.00001  -0.00001  -0.00002   2.19062
   A99        1.91251   0.00000  -0.00001   0.00000  -0.00001   1.91250
   A100       2.19049   0.00000   0.00000  -0.00002  -0.00002   2.19048
   A101       2.17985   0.00001   0.00000   0.00002   0.00002   2.17986
   A102       1.86818   0.00000   0.00001   0.00001   0.00001   1.86819
   A103       2.25243  -0.00001  -0.00002  -0.00001  -0.00003   2.25240
   A104       2.15959   0.00001   0.00003   0.00001   0.00004   2.15963
   A105       1.80163   0.00001   0.00014  -0.00001   0.00013   1.80176
   A106       2.05134  -0.00003  -0.00007  -0.00018  -0.00025   2.05109
   A107       2.21669   0.00002   0.00006  -0.00013  -0.00007   2.21662
   A108       1.97990  -0.00002  -0.00034   0.00016  -0.00018   1.97972
   A109       2.12498   0.00001  -0.00003   0.00001  -0.00002   2.12496
   A110       2.12351   0.00000   0.00002  -0.00001   0.00001   2.12352
   A111       2.03460  -0.00001   0.00001   0.00000   0.00001   2.03461
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   A113       2.13785   0.00000  -0.00004   0.00003  -0.00002   2.13783
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   A119       1.82388   0.00000  -0.00003  -0.00004  -0.00008   1.82380
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   A121       1.90484   0.00000   0.00003   0.00003   0.00005   1.90489
   A122       2.11004  -0.00001   0.00000  -0.00004  -0.00004   2.11001
   A123       2.03957   0.00001  -0.00001   0.00001   0.00000   2.03957
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   A126       2.06154   0.00000  -0.00003   0.00001  -0.00002   2.06153
   A127       2.16200   0.00001   0.00004   0.00000   0.00003   2.16203
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   A135       1.90401   0.00000   0.00000   0.00001   0.00001   1.90402
   A136       1.90580   0.00000   0.00001   0.00001   0.00003   1.90583
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   A138       1.87534   0.00000   0.00000   0.00003   0.00003   1.87536
   A139       1.89392   0.00000  -0.00001  -0.00004  -0.00006   1.89386
   A140       1.90476   0.00000   0.00001   0.00002   0.00004   1.90480
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   A144       1.60312   0.00000  -0.00013  -0.00012  -0.00025   1.60287
   A145       1.67220   0.00000   0.00000   0.00008   0.00009   1.67229
   A146       1.54918   0.00000  -0.00005   0.00003  -0.00002   1.54915
   A147       1.50073  -0.00001  -0.00001   0.00003   0.00002   1.50075
   A148       1.44902   0.00001   0.00013   0.00019   0.00032   1.44934
   A149       1.57318   0.00000  -0.00002   0.00000  -0.00002   1.57316
   A150       1.60970  -0.00001  -0.00017  -0.00010  -0.00028   1.60942
   A151       1.47589  -0.00001   0.00007  -0.00008  -0.00001   1.47588
   A152       1.49637   0.00000   0.00015   0.00018   0.00033   1.49670
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   A157       3.30650  -0.00001  -0.00017   0.00016  -0.00002   3.30648
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    D8        3.08979   0.00000   0.00000  -0.00004  -0.00005   3.08974
    D9        1.06612   0.00000  -0.00001  -0.00004  -0.00006   1.06606
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   D13        3.13203   0.00000   0.00018  -0.00050  -0.00032   3.13171
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   D15       -1.13417   0.00000   0.00019  -0.00053  -0.00033  -1.13450
   D16       -3.13887   0.00000  -0.00004   0.00014   0.00010  -3.13878
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   D26        3.11725   0.00000   0.00000  -0.00014  -0.00015   3.11711
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   D34       -3.14112   0.00000   0.00002   0.00006   0.00008  -3.14104
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   D37       -2.61377   0.00000  -0.00002   0.00040   0.00037  -2.61340
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   D39       -1.04127   0.00000  -0.00004   0.00039   0.00035  -1.04091
   D40       -1.19611   0.00000  -0.00027   0.00040   0.00013  -1.19598
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   D45       -3.09677   0.00000  -0.00002  -0.00007  -0.00009  -3.09686
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   D47       -1.03411   0.00000  -0.00003  -0.00007  -0.00010  -1.03421
   D48        1.08561   0.00000  -0.00004  -0.00007  -0.00011   1.08549
   D49        3.13838   0.00000  -0.00004  -0.00006  -0.00010   3.13828
   D50       -3.12272   0.00000  -0.00001  -0.00006  -0.00007  -3.12279
   D51       -1.00300   0.00000  -0.00002  -0.00006  -0.00008  -1.00308
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   D53       -1.05877   0.00000  -0.00003  -0.00004  -0.00007  -1.05884
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   D67       -2.03491  -0.00001  -0.00023  -0.00007  -0.00031  -2.03522
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   D69       -0.12404   0.00000  -0.00036   0.00016  -0.00020  -0.12424
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   D74        2.35175  -0.00002   0.00030  -0.00035  -0.00005   2.35171
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   D77        3.10697   0.00000  -0.00004  -0.00003  -0.00007   3.10690
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   D86       -2.36172   0.00000   0.00033   0.00080   0.00113  -2.36059
   D87        0.76031   0.00000   0.00019   0.00058   0.00077   0.76108
   D88        1.89559   0.00001   0.00031   0.00081   0.00112   1.89671
   D89       -1.26556   0.00000   0.00017   0.00059   0.00076  -1.26480
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   D91        0.01530   0.00000  -0.00017  -0.00012  -0.00028   0.01501
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   D98        0.00038   0.00000  -0.00005   0.00007   0.00002   0.00040
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   D102      -0.00966   0.00001   0.00002   0.00029   0.00031  -0.00936
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   D107       2.92928  -0.00001   0.00007  -0.00034  -0.00027   2.92901
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   D109      -0.16075  -0.00001   0.00013  -0.00020  -0.00008  -0.16082
   D110      -0.50999   0.00000  -0.00013  -0.00003  -0.00017  -0.51016
   D111      -2.07238   0.00000  -0.00013   0.00000  -0.00014  -2.07251
   D112       1.15860   0.00000  -0.00009  -0.00008  -0.00017   1.15842
   D113       2.76992  -0.00001  -0.00026  -0.00019  -0.00045   2.76947
   D114       2.88977   0.00000  -0.00020   0.00010  -0.00009   2.88968
   D115       1.32739   0.00000  -0.00019   0.00013  -0.00006   1.32733
   D116      -1.72482   0.00000  -0.00016   0.00006  -0.00010  -1.72492
   D117      -0.11350   0.00000  -0.00032  -0.00005  -0.00038  -0.11388
   D118      -1.05202   0.00000  -0.00007   0.00002  -0.00006  -1.05208
   D119       3.10620   0.00000  -0.00008   0.00001  -0.00008   3.10612
   D120       1.08298   0.00000  -0.00006   0.00002  -0.00004   1.08294
   D121       1.05572   0.00000  -0.00006   0.00001  -0.00005   1.05568
   D122      -1.06924   0.00000  -0.00006   0.00000  -0.00007  -1.06931
   D123      -3.09246   0.00000  -0.00004   0.00001  -0.00003  -3.09249
   D124      -3.13376   0.00000  -0.00006   0.00001  -0.00005  -3.13381
   D125       1.02446   0.00000  -0.00007   0.00000  -0.00007   1.02439
   D126      -0.99876   0.00000  -0.00004   0.00001  -0.00003  -0.99879
   D127       0.47652   0.00000   0.00021   0.00046   0.00067   0.47719
   D128      -2.66378   0.00000   0.00023   0.00043   0.00066  -2.66312
   D129       2.59946   0.00000   0.00020   0.00047   0.00066   2.60013
   D130      -0.54084   0.00000   0.00022   0.00044   0.00066  -0.54018
   D131      -1.65108   0.00000   0.00020   0.00045   0.00066  -1.65042
   D132       1.49180   0.00000   0.00023   0.00043   0.00065   1.49245
   D133      -3.13298   0.00000   0.00003   0.00001   0.00004  -3.13293
   D134      -0.00068   0.00000   0.00005   0.00001   0.00007  -0.00062
   D135       0.00750   0.00000   0.00001   0.00003   0.00005   0.00755
   D136       3.13980   0.00000   0.00003   0.00004   0.00007   3.13987
   D137       3.13286   0.00000  -0.00003   0.00012   0.00008   3.13295
   D138       0.01258   0.00000   0.00013   0.00005   0.00018   0.01276
   D139      -0.00774   0.00000  -0.00001   0.00010   0.00008  -0.00766
   D140      -3.12802   0.00000   0.00015   0.00003   0.00018  -3.12785
   D141      -0.00456  -0.00001  -0.00001  -0.00015  -0.00016  -0.00471
   D142       3.05536  -0.00001   0.00031  -0.00014   0.00017   3.05553
   D143      -3.13767  -0.00001  -0.00003  -0.00016  -0.00018  -3.13785
   D144      -0.07776  -0.00001   0.00029  -0.00014   0.00015  -0.07761
   D145       0.00526   0.00000   0.00001  -0.00020  -0.00018   0.00507
   D146      -3.10958   0.00000   0.00026  -0.00004   0.00022  -3.10936
   D147       3.12554   0.00000  -0.00015  -0.00013  -0.00028   3.12527
   D148       0.01071   0.00000   0.00009   0.00003   0.00013   0.01083
   D149      -0.00047   0.00001   0.00000   0.00021   0.00021  -0.00026
   D150      -3.06580   0.00001  -0.00030   0.00020  -0.00009  -3.06590
   D151       3.11456   0.00000  -0.00025   0.00005  -0.00020   3.11437
   D152       0.04923   0.00000  -0.00054   0.00004  -0.00050   0.04874
   D153      -1.52554   0.00001   0.00018  -0.00037  -0.00020  -1.52574
   D154       0.17169   0.00000   0.00015  -0.00048  -0.00033   0.17136
   D155       1.65904   0.00000   0.00015  -0.00044  -0.00028   1.65876
   D156      -3.12862   0.00000   0.00031  -0.00026   0.00005  -3.12857
   D157       1.52211   0.00000   0.00054  -0.00036   0.00018   1.52229
   D158      -3.06385   0.00000   0.00052  -0.00047   0.00005  -3.06380
   D159      -1.57649   0.00000   0.00052  -0.00043   0.00009  -1.57640
   D160      -0.08097   0.00000   0.00067  -0.00024   0.00043  -0.08054
   D161       0.00232  -0.00001  -0.00018  -0.00017  -0.00034   0.00198
   D162      -2.52953  -0.00001  -0.00037   0.00027  -0.00010  -2.52964
   D163       1.74180  -0.00001   0.00003  -0.00042  -0.00039   1.74142
   D164       0.04460   0.00000   0.00006  -0.00032  -0.00026   0.04434
   D165      -1.45522   0.00000   0.00007  -0.00035  -0.00028  -1.45550
   D166      -2.94749   0.00000  -0.00010  -0.00054  -0.00064  -2.94812
   D167      -0.62707   0.00000  -0.00023   0.00010  -0.00013  -0.62720
   D168      -2.32428   0.00000  -0.00020   0.00020   0.00000  -2.32428
   D169       2.45909   0.00000  -0.00019   0.00017  -0.00003   2.45906
   D170       0.96682   0.00000  -0.00036  -0.00002  -0.00038   0.96644
   D171       0.82581   0.00000   0.00014   0.00011   0.00026   0.82607
   D172      -2.33101   0.00001   0.00013   0.00013   0.00026  -2.33075
   D173       0.09045   0.00000   0.00006   0.00006   0.00012   0.09057
   D174      -3.10531   0.00000   0.00011   0.00012   0.00023  -3.10508
   D175      -3.03665   0.00000   0.00008   0.00004   0.00012  -3.03654
   D176       0.05078   0.00000   0.00012   0.00011   0.00023   0.05100
   D177      -1.14906  -0.00001  -0.00038  -0.00166  -0.00205  -1.15111
   D178       0.89576  -0.00001  -0.00037  -0.00162  -0.00199   0.89377
   D179       3.02252   0.00000  -0.00035  -0.00160  -0.00196   3.02056
   D180       1.97805   0.00000  -0.00040  -0.00165  -0.00204   1.97600
   D181      -2.26031   0.00000  -0.00039  -0.00160  -0.00199  -2.26230
   D182      -0.13356   0.00000  -0.00037  -0.00158  -0.00196  -0.13551
   D183       3.09852   0.00000  -0.00029  -0.00012  -0.00041   3.09811
   D184       1.41667  -0.00001  -0.00028  -0.00018  -0.00047   1.41621
   D185      -1.63829   0.00000  -0.00033  -0.00008  -0.00041  -1.63870
   D186      -0.16566  -0.00001  -0.00024  -0.00015  -0.00038  -0.16604
   D187      -1.53086   0.00000  -0.00011   0.00025   0.00014  -1.53072
   D188       0.49518   0.00000  -0.00015   0.00020   0.00005   0.49523
   D189       2.57590   0.00000  -0.00012   0.00023   0.00011   2.57600
   D190       1.66477   0.00000  -0.00016   0.00018   0.00002   1.66479
   D191      -2.59237   0.00000  -0.00019   0.00013  -0.00006  -2.59244
   D192      -0.51166   0.00000  -0.00017   0.00016  -0.00001  -0.51167
   D193       0.87124   0.00000  -0.00012  -0.00028  -0.00039   0.87085
   D194      -2.31018   0.00000  -0.00007  -0.00029  -0.00036  -2.31054
   D195      -1.20279   0.00000  -0.00009  -0.00026  -0.00035  -1.20315
   D196       1.89897   0.00000  -0.00004  -0.00027  -0.00032   1.89866
   D197       3.02644   0.00000  -0.00010  -0.00028  -0.00038   3.02606
   D198      -0.15498   0.00000  -0.00006  -0.00029  -0.00034  -0.15532
   D199       0.87716   0.00000   0.00000  -0.00019  -0.00019   0.87697
   D200      -2.22244   0.00000  -0.00005  -0.00018  -0.00023  -2.22267
   D201       0.00278   0.00000  -0.00017   0.00009  -0.00009   0.00269
   D202      -2.93894   0.00000  -0.00002   0.00005   0.00002  -2.93892
   D203       3.10398   0.00000  -0.00013   0.00008  -0.00005   3.10393
   D204       0.16226   0.00000   0.00002   0.00004   0.00006   0.16232
   D205       2.16632   0.00000   0.00001  -0.00004  -0.00003   2.16629
   D206      -2.56722   0.00000   0.00001  -0.00007  -0.00006  -2.56728
   D207       0.49837   0.00000  -0.00005   0.00000  -0.00004   0.49832
   D208      -1.11872   0.00000   0.00014   0.00012   0.00027  -1.11845
   D209      -2.43927   0.00000   0.00094  -0.00009   0.00084  -2.43843
   D210      -0.34583   0.00000   0.00094  -0.00010   0.00083  -0.34500
   D211       1.72816   0.00000   0.00090  -0.00009   0.00081   1.72897
   D212       0.90026   0.00000   0.00109  -0.00014   0.00095   0.90121
   D213       2.99370   0.00000   0.00109  -0.00015   0.00094   2.99464
   D214      -1.21549   0.00000   0.00105  -0.00013   0.00091  -1.21458
         Item               Value     Threshold  Converged?
 Maximum Force            0.000034     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.003720     0.001800     NO 
 RMS     Displacement     0.000711     0.001200     YES
 Predicted change in Energy=-1.144536D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.130717   -2.721438   -3.373426
      2          6           0       -3.384598   -1.372946   -3.550196
      3          6           0       -2.130380   -1.257590   -2.727318
      4          6           0       -1.725489   -0.343879   -1.763753
      5          7           0       -1.065495   -2.165375   -2.832735
      6          6           0       -0.077305   -1.782795   -1.953868
      7          7           0       -0.445907   -0.679469   -1.290398
      8          6           0       -5.234257   -0.761680   -0.113846
      9          6           0       -5.852403    0.288253    0.834658
     10          6           0       -5.154329    1.668716    0.740592
     11          6           0       -3.683776    1.555341    1.118016
     12          8           0       -3.312098    1.041797    2.213333
     13          8           0       -2.802151    1.986690    0.192580
     14          6           0       -2.249034   -3.815491    3.275415
     15          6           0       -0.822990   -3.586650    3.822747
     16          6           0       -0.046127   -2.546376    3.057443
     17          6           0       -0.245613   -1.929457    1.831825
     18          7           0        1.132886   -1.968997    3.559555
     19          6           0        1.595985   -1.039079    2.661043
     20          7           0        0.779149   -0.997903    1.599615
     21          6           0        4.645318   -4.046312   -1.286638
     22          6           0        5.121141   -2.652619   -1.751135
     23          6           0        4.095087   -1.580997   -1.496908
     24          6           0        3.086649   -1.465018   -0.551573
     25          7           0        3.998746   -0.413033   -2.267474
     26          6           0        2.960498    0.351532   -1.790345
     27          7           0        2.390987   -0.265676   -0.748427
     28          1           0       -5.047533   -2.729910   -3.974498
     29          1           0       -4.406880   -2.880164   -2.325043
     30          1           0       -3.517821   -3.573746   -3.697911
     31          1           0       -4.049559   -0.550377   -3.265435
     32          1           0       -3.150133   -1.226998   -4.615682
     33          1           0       -2.265665    0.503480   -1.371276
     34          1           0       -1.037518   -2.972133   -3.442174
     35          1           0        0.853542   -2.311780   -1.835175
     36          1           0       -4.178980   -0.939531    0.127433
     37          1           0       -5.296070   -0.428948   -1.159584
     38          1           0       -5.766386   -1.718927   -0.032805
     39          1           0       -6.919065    0.414686    0.602563
     40          1           0       -5.782713   -0.066027    1.870633
     41          1           0       -5.235116    2.083191   -0.270270
     42          1           0       -5.638060    2.366391    1.437923
     43          1           0       -2.835033   -2.889603    3.303963
     44          1           0       -2.767511   -4.568698    3.879035
     45          1           0       -2.224915   -4.176371    2.239337
     46          1           0       -0.891605   -3.278003    4.876678
     47          1           0       -0.273671   -4.540564    3.813785
     48          1           0       -1.050518   -2.060515    1.129639
     49          1           0        1.552082   -2.178322    4.456688
     50          1           0        2.452202   -0.400828    2.803194
     51          1           0        4.436484   -4.057389   -0.209904
     52          1           0        3.734753   -4.350642   -1.816470
     53          1           0        5.419583   -4.797194   -1.480212
     54          1           0        5.355251   -2.688514   -2.825098
     55          1           0        6.061088   -2.401614   -1.237903
     56          1           0        2.814142   -2.148435    0.233429
     57          1           0        4.585057   -0.180135   -3.058834
     58          1           0        2.633773    1.290178   -2.203919
     59          8           0       -0.672639    1.259560    1.061392
     60          1           0       -0.984182    0.866722    1.903241
     61          1           0       -1.699045    1.676025    0.550930
     62          6           0        3.084596    2.679309    1.331457
     63          8           0        2.490267    1.598083    1.607646
     64          7           0        2.406970    3.776296    0.862654
     65          6           0        0.946005    3.812069    0.754563
     66          6           0        0.420642    3.267209   -0.578906
     67          8           0        0.815733    2.135567   -1.027861
     68          7           0       -0.502786    4.011889   -1.219837
     69          1           0        0.511494    3.148538    1.512671
     70          1           0        0.598469    4.835774    0.931482
     71          1           0        2.931142    4.609627    0.625025
     72          1           0       -0.795203    4.883952   -0.791322
     73          6           0       -1.289727    3.533173   -2.371468
     74          1           0       -1.384710    4.331983   -3.114061
     75          1           0       -0.775389    2.678827   -2.815064
     76          1           0       -2.279004    3.214055   -2.024146
     77          6           0        4.583444    2.836121    1.520404
     78          1           0        4.817836    2.780497    2.590048
     79          1           0        5.097328    2.004203    1.027998
     80          1           0        4.972768    3.781379    1.127884
     81         27           0        0.790179    0.401918    0.173079
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009229      0.0742999      0.0675026
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.4416584291 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125259.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000104    0.000015   -0.000094 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7605 S= 0.5052
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1899.44095843     A.U. after   29 cycles
            NFock= 29  Conv=0.63D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7605 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7605,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125259.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000006634   -0.000002043   -0.000006737
      3        6           0.000011131    0.000023689    0.000012023
      4        6           0.000006149   -0.000017210   -0.000007780
      5        7          -0.000010578   -0.000010457    0.000002183
      6        6           0.000008966   -0.000004227   -0.000000198
      7        7          -0.000011483    0.000025298   -0.000002562
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000926    0.000009467    0.000005532
     10        6           0.000008181    0.000000080    0.000003104
     11        6          -0.000013492    0.000002798   -0.000014497
     12        8          -0.000001160   -0.000007194    0.000003338
     13        8           0.000019967   -0.000001621   -0.000005177
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000005295   -0.000004463    0.000000820
     16        6           0.000007407   -0.000009302   -0.000004062
     17        6          -0.000012895    0.000001115   -0.000001520
     18        7          -0.000010649    0.000016928    0.000006474
     19        6          -0.000010420   -0.000022400   -0.000014423
     20        7           0.000024713    0.000008689    0.000020336
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000002442    0.000000740    0.000003391
     23        6          -0.000011674    0.000002097    0.000001364
     24        6          -0.000005668    0.000013900    0.000000557
     25        7           0.000009978    0.000008773   -0.000003490
     26        6          -0.000022564    0.000004864    0.000012771
     27        7           0.000015595   -0.000022766   -0.000015827
     28        1           0.000000912    0.000000241   -0.000001089
     29        1          -0.000000075    0.000000728   -0.000001637
     30        1           0.000000120    0.000000119   -0.000000891
     31        1           0.000001734   -0.000001417   -0.000001472
     32        1          -0.000000225    0.000000109    0.000000881
     33        1          -0.000001708   -0.000001796    0.000002092
     34        1          -0.000000695    0.000001941   -0.000001842
     35        1           0.000002557   -0.000000629   -0.000001454
     36        1           0.000000978    0.000001926    0.000002717
     37        1           0.000000497    0.000000260    0.000002236
     38        1           0.000000416    0.000002925    0.000001903
     39        1           0.000000549   -0.000000871   -0.000000572
     40        1          -0.000000466   -0.000001741   -0.000000849
     41        1           0.000001062    0.000000412    0.000000571
     42        1          -0.000000929    0.000000850   -0.000000049
     43        1          -0.000000662   -0.000000400    0.000000127
     44        1           0.000000983   -0.000000376   -0.000000707
     45        1          -0.000000250   -0.000000619    0.000000125
     46        1          -0.000000690   -0.000001795   -0.000000801
     47        1           0.000002181    0.000000013   -0.000000727
     48        1           0.000002541    0.000001572    0.000002618
     49        1           0.000005433    0.000001155    0.000002729
     50        1           0.000001705    0.000005765    0.000000372
     51        1          -0.000002137    0.000000408    0.000000157
     52        1          -0.000001714    0.000001112   -0.000000776
     53        1          -0.000000255    0.000000261    0.000000159
     54        1           0.000001566   -0.000002657   -0.000000128
     55        1          -0.000000589   -0.000000505   -0.000002496
     56        1           0.000002370   -0.000004418   -0.000003089
     57        1          -0.000000312   -0.000002312   -0.000001173
     58        1           0.000006614   -0.000002910   -0.000001493
     59        8          -0.000044603   -0.000044131    0.000034316
     60        1           0.000013438    0.000020291    0.000006478
     61        1           0.000013469    0.000023185   -0.000015208
     62        6          -0.000000436    0.000005549    0.000010221
     63        8          -0.000008025    0.000002710   -0.000004539
     64        7          -0.000006136    0.000001418   -0.000003607
     65        6           0.000004076    0.000000057   -0.000001643
     66        6           0.000005174   -0.000029162    0.000020614
     67        8          -0.000006684    0.000010717   -0.000026213
     68        7           0.000005516    0.000016889   -0.000009976
     69        1          -0.000000001    0.000000871   -0.000001298
     70        1           0.000001740   -0.000000530   -0.000001181
     71        1          -0.000000808   -0.000001162   -0.000001706
     72        1          -0.000000282    0.000000713   -0.000000293
     73        6          -0.000007702   -0.000001006    0.000003686
     74        1           0.000002830   -0.000000057    0.000001625
     75        1           0.000000743    0.000000686   -0.000001636
     76        1           0.000003610   -0.000002069    0.000001239
     77        6          -0.000001633    0.000002470    0.000004415
     78        1           0.000001432   -0.000003514   -0.000002475
     79        1          -0.000001704   -0.000000081   -0.000002267
     80        1           0.000000501    0.000000070    0.000001454
     81       27           0.000012445   -0.000006106    0.000000725
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000044603 RMS     0.000008788

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000039349 RMS     0.000004550
 Search for a local minimum.
 Step number  36 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35   36
 DE= -1.79D-08 DEPred=-1.14D-07 R= 1.56D-01
 Trust test= 1.56D-01 RLast= 7.17D-03 DXMaxT set to 3.18D-01
 ITU=  0  0 -1  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00085   0.00116   0.00185   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00264   0.00303   0.00355
     Eigenvalues ---    0.00396   0.00428   0.00530   0.00546   0.00678
     Eigenvalues ---    0.00776   0.00872   0.01100   0.01246   0.01265
     Eigenvalues ---    0.01336   0.01387   0.01425   0.01471   0.01638
     Eigenvalues ---    0.01759   0.01786   0.01835   0.01844   0.01897
     Eigenvalues ---    0.01922   0.01955   0.01972   0.02049   0.02131
     Eigenvalues ---    0.02220   0.02264   0.02273   0.02311   0.02350
     Eigenvalues ---    0.02390   0.02530   0.02613   0.02984   0.03027
     Eigenvalues ---    0.03487   0.03574   0.03801   0.03937   0.03995
     Eigenvalues ---    0.04029   0.04139   0.04322   0.04431   0.04766
     Eigenvalues ---    0.04966   0.05177   0.05286   0.05353   0.05371
     Eigenvalues ---    0.05385   0.05395   0.05408   0.05432   0.05481
     Eigenvalues ---    0.05506   0.05509   0.05513   0.05541   0.05727
     Eigenvalues ---    0.06093   0.06443   0.06786   0.06881   0.06939
     Eigenvalues ---    0.07131   0.07465   0.07526   0.07717   0.07804
     Eigenvalues ---    0.08198   0.08300   0.08482   0.09052   0.09150
     Eigenvalues ---    0.09362   0.09511   0.09575   0.09817   0.10057
     Eigenvalues ---    0.10423   0.10764   0.11713   0.12231   0.12643
     Eigenvalues ---    0.12818   0.12885   0.12999   0.13076   0.13460
     Eigenvalues ---    0.14863   0.15544   0.15820   0.15892   0.15952
     Eigenvalues ---    0.15971   0.15981   0.15989   0.15989   0.15993
     Eigenvalues ---    0.15996   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16006   0.16009   0.16011   0.16020
     Eigenvalues ---    0.16025   0.16032   0.16056   0.16076   0.16230
     Eigenvalues ---    0.16305   0.16599   0.17284   0.20279   0.20742
     Eigenvalues ---    0.21052   0.21616   0.21874   0.22194   0.22402
     Eigenvalues ---    0.22662   0.22815   0.22961   0.23090   0.23556
     Eigenvalues ---    0.23583   0.24107   0.24302   0.24535   0.24623
     Eigenvalues ---    0.24860   0.25037   0.26392   0.26979   0.27362
     Eigenvalues ---    0.27711   0.27985   0.28127   0.28190   0.28394
     Eigenvalues ---    0.29485   0.30545   0.31260   0.31447   0.31602
     Eigenvalues ---    0.31759   0.33596   0.33629   0.33643   0.33684
     Eigenvalues ---    0.33693   0.33756   0.33761   0.33770   0.33805
     Eigenvalues ---    0.33863   0.33982   0.33982   0.34017   0.34024
     Eigenvalues ---    0.34043   0.34060   0.34082   0.34096   0.34103
     Eigenvalues ---    0.34131   0.34165   0.34173   0.34174   0.34218
     Eigenvalues ---    0.34233   0.34243   0.34258   0.34284   0.34324
     Eigenvalues ---    0.34603   0.35119   0.35811   0.36057   0.36301
     Eigenvalues ---    0.36311   0.36343   0.36366   0.36461   0.39031
     Eigenvalues ---    0.39500   0.39754   0.42422   0.42578   0.42708
     Eigenvalues ---    0.45067   0.45163   0.45305   0.45493   0.45594
     Eigenvalues ---    0.45607   0.45703   0.46136   0.48647   0.48878
     Eigenvalues ---    0.49060   0.49113   0.49284   0.54834   0.55013
     Eigenvalues ---    0.55447   0.55524   0.56082   0.71415   0.71765
     Eigenvalues ---    0.750151000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-2.23222345D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.08047    0.26377   -0.41432   -0.10379    0.17386
 Iteration  1 RMS(Cart)=  0.00049612 RMS(Int)=  0.00000019
 Iteration  2 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00000   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00000   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650  -0.00001   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00001   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00001   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00000   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00000   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524  -0.00001   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00000   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93144   0.00000  -0.00002   0.00000  -0.00002   2.93141
    R2        2.07174   0.00000   0.00000   0.00000   0.00000   2.07174
    R3        2.07058   0.00000   0.00000   0.00000   0.00001   2.07059
    R4        2.07643   0.00000   0.00000   0.00000   0.00000   2.07643
    R5        2.84308   0.00000   0.00000   0.00001   0.00001   2.84309
    R6        2.06999   0.00000   0.00000   0.00000   0.00000   2.06999
    R7        2.08002   0.00000   0.00000   0.00000   0.00000   2.08002
    R8        2.62343   0.00001   0.00000   0.00001   0.00001   2.62344
    R9        2.65179  -0.00001   0.00001  -0.00001  -0.00001   2.65179
   R10        2.65506  -0.00001   0.00000  -0.00002  -0.00002   2.65504
   R11        2.03867   0.00000   0.00000   0.00000   0.00000   2.03867
   R12        2.60158   0.00001   0.00000   0.00002   0.00002   2.60160
   R13        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   R14        2.53067   0.00000  -0.00001   0.00000  -0.00001   2.53067
   R15        2.03564   0.00000   0.00000   0.00000   0.00001   2.03564
   R16        4.15700   0.00000  -0.00001   0.00028   0.00027   4.15727
   R17        2.91785  -0.00001  -0.00002  -0.00001  -0.00003   2.91782
   R18        2.07307   0.00000   0.00000   0.00000   0.00000   2.07307
   R19        2.07707   0.00000   0.00000   0.00000   0.00000   2.07707
   R20        2.07530   0.00000   0.00000   0.00000   0.00001   2.07531
   R21        2.92867   0.00000   0.00005   0.00000   0.00005   2.92872
   R22        2.07666   0.00000   0.00000   0.00000   0.00000   2.07666
   R23        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R24        2.87700  -0.00001  -0.00003  -0.00001  -0.00004   2.87696
   R25        2.07023   0.00000  -0.00001   0.00000  -0.00001   2.07022
   R26        2.07613   0.00000  -0.00001   0.00000  -0.00001   2.07613
   R27        2.39152  -0.00001   0.00001  -0.00002  -0.00001   2.39152
   R28        2.54921   0.00001   0.00001   0.00002   0.00003   2.54924
   R29        4.45030   0.00000  -0.00040   0.00044   0.00004   4.45034
   R30        2.26906  -0.00001   0.00016  -0.00034  -0.00017   2.26889
   R31        2.91872   0.00000   0.00000  -0.00001  -0.00001   2.91871
   R32        2.07137   0.00000   0.00000   0.00000   0.00000   2.07137
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07377   0.00000   0.00000   0.00000   0.00000   2.07377
   R35        2.84802   0.00000  -0.00001   0.00000  -0.00001   2.84802
   R36        2.07934   0.00000   0.00000   0.00000   0.00001   2.07934
   R37        2.08023   0.00000   0.00000   0.00000   0.00000   2.08024
   R38        2.62020   0.00000   0.00002   0.00000   0.00002   2.62022
   R39        2.65609  -0.00001  -0.00004  -0.00001  -0.00006   2.65604
   R40        2.65360   0.00001  -0.00001   0.00002   0.00001   2.65362
   R41        2.03364   0.00000   0.00000   0.00000   0.00000   2.03364
   R42        2.59556   0.00000   0.00002   0.00000   0.00002   2.59558
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91263
   R44        2.53219   0.00000  -0.00001   0.00000  -0.00001   2.53219
   R45        2.03589   0.00000  -0.00001   0.00000  -0.00001   2.03588
   R46        3.77691  -0.00001   0.00012  -0.00005   0.00007   3.77698
   R47        2.91811   0.00000   0.00000   0.00000   0.00000   2.91811
   R48        2.07276   0.00000   0.00000   0.00000   0.00000   2.07275
   R49        2.07222   0.00000   0.00000   0.00000   0.00000   2.07222
   R50        2.07076   0.00000   0.00000   0.00000   0.00000   2.07077
   R51        2.84452   0.00000   0.00000   0.00000   0.00000   2.84452
   R52        2.07826   0.00000   0.00000   0.00000   0.00000   2.07826
   R53        2.07862   0.00000   0.00000   0.00000   0.00000   2.07863
   R54        2.62125   0.00000   0.00003   0.00000   0.00003   2.62127
   R55        2.65047   0.00000  -0.00004  -0.00001  -0.00004   2.65042
   R56        2.64637   0.00001  -0.00001   0.00001  -0.00001   2.64636
   R57        2.03315   0.00000   0.00000   0.00000   0.00000   2.03315
   R58        2.59806   0.00000   0.00002   0.00000   0.00002   2.59809
   R59        1.91250   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52890   0.00000  -0.00001   0.00000  -0.00001   2.52889
   R61        2.03429   0.00000   0.00000   0.00000   0.00000   2.03429
   R62        3.71149  -0.00001  -0.00006  -0.00001  -0.00007   3.71142
   R63        1.85163   0.00000   0.00001  -0.00001   0.00001   1.85164
   R64        2.30479  -0.00004  -0.00010   0.00012   0.00001   2.30480
   R65        3.61747   0.00000   0.00004   0.00001   0.00006   3.61753
   R66        2.38926   0.00000   0.00001   0.00000   0.00001   2.38927
   R67        2.59267   0.00000   0.00000   0.00000  -0.00001   2.59266
   R68        2.87017   0.00000  -0.00001   0.00000  -0.00001   2.87015
   R69        4.77286  -0.00001  -0.00044  -0.00066  -0.00109   4.77176
   R70        2.76919  -0.00001   0.00000  -0.00001  -0.00001   2.76919
   R71        1.91382   0.00000   0.00000   0.00000   0.00000   1.91382
   R72        2.89752   0.00000  -0.00001   0.00000  -0.00001   2.89751
   R73        2.07337   0.00000   0.00001   0.00001   0.00001   2.07338
   R74        2.07014   0.00000   0.00000   0.00000   0.00000   2.07014
   R75        2.41875   0.00000   0.00002   0.00000   0.00002   2.41877
   R76        2.54802  -0.00001  -0.00001  -0.00001  -0.00002   2.54800
   R77        3.98569  -0.00001  -0.00002  -0.00023  -0.00025   3.98544
   R78        1.91751   0.00000   0.00000   0.00000   0.00000   1.91752
   R79        2.78675   0.00000   0.00001   0.00000   0.00001   2.78676
   R80        2.06885   0.00000   0.00000   0.00000   0.00000   2.06886
   R81        2.06251   0.00000   0.00000   0.00000   0.00000   2.06251
   R82        2.07107   0.00000  -0.00001  -0.00001  -0.00001   2.07106
   R83        2.07196   0.00000   0.00000   0.00001   0.00002   2.07198
   R84        2.06891   0.00000   0.00000  -0.00002  -0.00002   2.06889
   R85        2.06936   0.00000   0.00000   0.00000   0.00000   2.06937
    A1        1.92460   0.00000   0.00001   0.00000   0.00001   1.92461
    A2        1.93498   0.00000   0.00000   0.00000   0.00000   1.93498
    A3        1.95234   0.00000   0.00002   0.00000   0.00002   1.95236
    A4        1.88882   0.00000  -0.00001   0.00000  -0.00001   1.88882
    A5        1.87398   0.00000  -0.00001  -0.00001  -0.00002   1.87396
    A6        1.88680   0.00000   0.00000   0.00000  -0.00001   1.88680
    A7        1.98810   0.00000   0.00000   0.00003   0.00003   1.98813
    A8        1.90835   0.00000  -0.00001   0.00000  -0.00001   1.90834
    A9        1.90501   0.00000   0.00003  -0.00001   0.00002   1.90503
   A10        1.88211   0.00000  -0.00001  -0.00003  -0.00004   1.88207
   A11        1.91953   0.00000   0.00000   0.00000   0.00000   1.91952
   A12        1.85604   0.00000   0.00000   0.00000   0.00000   1.85603
   A13        2.30936  -0.00002  -0.00002  -0.00005  -0.00007   2.30929
   A14        2.14353   0.00001   0.00002   0.00005   0.00007   2.14360
   A15        1.83029   0.00000   0.00000   0.00001   0.00001   1.83030
   A16        1.92011   0.00000   0.00000   0.00000   0.00000   1.92011
   A17        2.24393   0.00000  -0.00004   0.00001  -0.00003   2.24390
   A18        2.11889   0.00000   0.00004  -0.00001   0.00003   2.11891
   A19        1.89334   0.00000  -0.00001  -0.00001  -0.00001   1.89332
   A20        2.19227   0.00000  -0.00001   0.00000   0.00000   2.19227
   A21        2.19747   0.00000   0.00001   0.00000   0.00002   2.19748
   A22        1.92587   0.00000   0.00000   0.00000   0.00000   1.92588
   A23        2.15813   0.00000   0.00001   0.00001   0.00002   2.15815
   A24        2.19918   0.00000  -0.00001  -0.00001  -0.00002   2.19916
   A25        1.85516   0.00000   0.00000   0.00000   0.00001   1.85517
   A26        2.23760  -0.00001  -0.00012   0.00007  -0.00005   2.23755
   A27        2.18946   0.00000   0.00011  -0.00008   0.00003   2.18950
   A28        1.93932   0.00000   0.00004   0.00001   0.00005   1.93937
   A29        1.93488   0.00000   0.00001   0.00000   0.00000   1.93488
   A30        1.93199   0.00000  -0.00002   0.00001  -0.00001   1.93198
   A31        1.88855   0.00000  -0.00001  -0.00001  -0.00002   1.88852
   A32        1.88448   0.00000   0.00000  -0.00001  -0.00001   1.88447
   A33        1.88265   0.00000  -0.00001  -0.00001  -0.00002   1.88264
   A34        1.96934   0.00000   0.00007  -0.00002   0.00005   1.96939
   A35        1.91461   0.00000  -0.00001   0.00000   0.00000   1.91460
   A36        1.91246   0.00000   0.00002   0.00001   0.00004   1.91250
   A37        1.89854   0.00000  -0.00004   0.00000  -0.00004   1.89850
   A38        1.89267   0.00000  -0.00005   0.00000  -0.00004   1.89263
   A39        1.87365   0.00000   0.00000   0.00000   0.00000   1.87365
   A40        1.93232   0.00000  -0.00001   0.00000  -0.00001   1.93231
   A41        1.93884   0.00000  -0.00001   0.00000  -0.00001   1.93883
   A42        1.90583   0.00000  -0.00009   0.00001  -0.00008   1.90575
   A43        1.90515   0.00000   0.00004  -0.00001   0.00003   1.90517
   A44        1.89150   0.00000   0.00003   0.00000   0.00003   1.89153
   A45        1.88909   0.00000   0.00005  -0.00001   0.00005   1.88914
   A46        2.12758   0.00001   0.00000   0.00004   0.00004   2.12762
   A47        2.02349   0.00000   0.00004  -0.00002   0.00001   2.02350
   A48        2.13124   0.00000  -0.00003  -0.00001  -0.00005   2.13120
   A49        1.77881  -0.00001   0.00009  -0.00007   0.00002   1.77883
   A50        1.88908   0.00001  -0.00012   0.00005  -0.00007   1.88902
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   A63        2.32103   0.00001  -0.00006   0.00002  -0.00004   2.32099
   A64        2.13475  -0.00001   0.00005  -0.00002   0.00003   2.13478
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   A70        2.18844   0.00000   0.00002   0.00001   0.00003   2.18847
   A71        2.18981   0.00000  -0.00002  -0.00002  -0.00004   2.18977
   A72        1.91076   0.00000   0.00000   0.00000   0.00000   1.91076
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   A74        2.17825   0.00000   0.00002   0.00001   0.00004   2.17829
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   A77        2.19387   0.00000  -0.00003   0.00005   0.00002   2.19389
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   A81        1.88958   0.00000   0.00001  -0.00001  -0.00001   1.88957
   A82        1.87656   0.00000   0.00000   0.00000   0.00001   1.87656
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   A84        1.96242   0.00001   0.00002   0.00002   0.00004   1.96246
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   A86        1.90595   0.00000   0.00000   0.00000  -0.00001   1.90594
   A87        1.91057   0.00000   0.00001  -0.00001   0.00000   1.91057
   A88        1.91902   0.00000   0.00000  -0.00002  -0.00002   1.91900
   A89        1.85583   0.00000  -0.00001   0.00000  -0.00001   1.85581
   A90        2.30527   0.00001  -0.00003   0.00003   0.00000   2.30526
   A91        2.14942  -0.00001   0.00003  -0.00004   0.00000   2.14942
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   A93        1.91448   0.00000   0.00000  -0.00001  -0.00002   1.91446
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   A97        2.19128   0.00000   0.00001   0.00000   0.00001   2.19129
   A98        2.19062   0.00000  -0.00001  -0.00001  -0.00002   2.19060
   A99        1.91250  -0.00001  -0.00001  -0.00001  -0.00001   1.91249
   A100       2.19048   0.00000  -0.00001  -0.00002  -0.00003   2.19045
   A101       2.17986   0.00001   0.00001   0.00003   0.00004   2.17990
   A102       1.86819   0.00000   0.00001   0.00001   0.00001   1.86821
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   A104       2.15963   0.00001   0.00004   0.00000   0.00003   2.15967
   A105       1.80176   0.00000   0.00001  -0.00001   0.00001   1.80176
   A106       2.05109  -0.00003  -0.00013  -0.00015  -0.00027   2.05081
   A107       2.21662   0.00002   0.00013  -0.00002   0.00011   2.21672
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   A120       1.94317   0.00001   0.00002   0.00001   0.00003   1.94320
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   A123       2.03957   0.00001   0.00000   0.00002   0.00003   2.03960
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   A143       1.67053   0.00000  -0.00007  -0.00002  -0.00009   1.67044
   A144       1.60287   0.00001   0.00002  -0.00012  -0.00010   1.60277
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   A149       1.57316   0.00000   0.00002   0.00001   0.00003   1.57320
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   A151       1.47588   0.00000  -0.00001  -0.00001  -0.00002   1.47586
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   D37       -2.61340   0.00000  -0.00009   0.00037   0.00029  -2.61311
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   D49        3.13828   0.00000  -0.00004  -0.00002  -0.00006   3.13822
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   D85        2.88102   0.00000   0.00015   0.00031   0.00046   2.88148
   D86       -2.36059   0.00000   0.00025   0.00031   0.00056  -2.36003
   D87        0.76108   0.00000   0.00017   0.00031   0.00047   0.76155
   D88        1.89671   0.00000   0.00025   0.00032   0.00058   1.89729
   D89       -1.26480   0.00000   0.00017   0.00032   0.00049  -1.26431
   D90        3.11835   0.00000  -0.00007  -0.00002  -0.00009   3.11826
   D91        0.01501   0.00000  -0.00013  -0.00003  -0.00016   0.01485
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   D95       -0.01571   0.00000   0.00014   0.00007   0.00020  -0.01551
   D96        0.00916   0.00001   0.00003   0.00007   0.00010   0.00926
   D97        3.11082   0.00000   0.00007   0.00007   0.00014   3.11095
   D98        0.00040   0.00000  -0.00005  -0.00005  -0.00009   0.00031
   D99       -2.92250   0.00000   0.00014   0.00014   0.00028  -2.92223
   D100       3.10725   0.00000   0.00002  -0.00004  -0.00002   3.10723
   D101       0.18435   0.00000   0.00020   0.00015   0.00035   0.18469
   D102      -0.00936  -0.00001  -0.00006  -0.00011  -0.00016  -0.00952
   D103       3.07994   0.00000   0.00000   0.00000   0.00000   3.07993
   D104      -3.11098   0.00000  -0.00010  -0.00010  -0.00020  -3.11118
   D105      -0.02168   0.00000  -0.00005   0.00001  -0.00004  -0.02172
   D106       0.00548   0.00000   0.00006   0.00009   0.00015   0.00564
   D107       2.92901   0.00000  -0.00012  -0.00011  -0.00023   2.92878
   D108      -3.08435   0.00000   0.00001  -0.00001   0.00000  -3.08435
   D109      -0.16082  -0.00001  -0.00017  -0.00022  -0.00039  -0.16121
   D110      -0.51016   0.00000  -0.00002  -0.00003  -0.00005  -0.51021
   D111      -2.07251   0.00000  -0.00010   0.00004  -0.00006  -2.07257
   D112       1.15842   0.00000  -0.00009  -0.00005  -0.00014   1.15828
   D113       2.76947   0.00000  -0.00018  -0.00003  -0.00022   2.76925
   D114       2.88968   0.00000   0.00020   0.00019   0.00039   2.89007
   D115       1.32733   0.00001   0.00012   0.00027   0.00038   1.32771
   D116      -1.72492   0.00000   0.00012   0.00018   0.00030  -1.72462
   D117      -0.11388   0.00000   0.00003   0.00020   0.00023  -0.11365
   D118      -1.05208   0.00000  -0.00004   0.00006   0.00002  -1.05206
   D119       3.10612   0.00000  -0.00005   0.00005   0.00000   3.10612
   D120       1.08294   0.00000  -0.00003   0.00005   0.00002   1.08296
   D121       1.05568   0.00000  -0.00003   0.00004   0.00001   1.05569
   D122      -1.06931   0.00000  -0.00005   0.00003  -0.00001  -1.06932
   D123      -3.09249   0.00000  -0.00002   0.00004   0.00001  -3.09248
   D124      -3.13381   0.00000  -0.00004   0.00005   0.00002  -3.13379
   D125       1.02439   0.00000  -0.00005   0.00004  -0.00001   1.02438
   D126      -0.99879   0.00000  -0.00003   0.00004   0.00001  -0.99878
   D127       0.47719   0.00000   0.00005   0.00065   0.00070   0.47789
   D128      -2.66312   0.00000   0.00004   0.00056   0.00060  -2.66252
   D129       2.60013   0.00000   0.00006   0.00067   0.00072   2.60085
   D130      -0.54018   0.00000   0.00005   0.00058   0.00062  -0.53956
   D131      -1.65042   0.00000   0.00005   0.00065   0.00070  -1.64973
   D132       1.49245   0.00000   0.00004   0.00056   0.00060   1.49305
   D133      -3.13293   0.00000  -0.00006  -0.00009  -0.00015  -3.13309
   D134      -0.00062   0.00000   0.00007  -0.00003   0.00003  -0.00058
   D135       0.00755   0.00000  -0.00005  -0.00001  -0.00006   0.00748
   D136       3.13987   0.00000   0.00008   0.00005   0.00012   3.13999
   D137       3.13295   0.00000   0.00001   0.00004   0.00005   3.13300
   D138       0.01276   0.00000   0.00014   0.00002   0.00016   0.01292
   D139      -0.00766   0.00000   0.00001  -0.00003  -0.00002  -0.00768
   D140      -3.12785   0.00000   0.00014  -0.00005   0.00008  -3.12776
   D141      -0.00471   0.00000   0.00008   0.00005   0.00013  -0.00458
   D142       3.05553   0.00000   0.00006  -0.00017  -0.00011   3.05542
   D143      -3.13785   0.00000  -0.00004   0.00000  -0.00004  -3.13789
   D144      -0.07761  -0.00001  -0.00006  -0.00022  -0.00028  -0.07789
   D145       0.00507   0.00000   0.00005   0.00006   0.00011   0.00518
   D146      -3.10936   0.00000   0.00016  -0.00004   0.00011  -3.10925
   D147       3.12527   0.00000  -0.00008   0.00009   0.00000   3.12527
   D148       0.01083   0.00000   0.00003  -0.00002   0.00001   0.01084
   D149      -0.00026   0.00000  -0.00008  -0.00007  -0.00014  -0.00041
   D150      -3.06590   0.00000  -0.00005   0.00014   0.00009  -3.06581
   D151       3.11437   0.00000  -0.00019   0.00004  -0.00015   3.11422
   D152       0.04874   0.00001  -0.00016   0.00024   0.00008   0.04881
   D153      -1.52574   0.00001   0.00030  -0.00032  -0.00002  -1.52576
   D154       0.17136   0.00000   0.00032  -0.00041  -0.00009   0.17127
   D155       1.65876   0.00000   0.00031  -0.00044  -0.00013   1.65863
   D156      -3.12857   0.00000   0.00028  -0.00021   0.00008  -3.12849
   D157       1.52229   0.00000   0.00027  -0.00057  -0.00030   1.52199
   D158      -3.06380   0.00000   0.00029  -0.00066  -0.00037  -3.06417
   D159      -1.57640   0.00000   0.00028  -0.00069  -0.00041  -1.57681
   D160      -0.08054  -0.00001   0.00026  -0.00046  -0.00020  -0.08074
   D161       0.00198  -0.00001  -0.00038  -0.00011  -0.00049   0.00149
   D162      -2.52964  -0.00002  -0.00046   0.00010  -0.00035  -2.52999
   D163       1.74142  -0.00001  -0.00018  -0.00016  -0.00034   1.74108
   D164       0.04434   0.00000  -0.00019  -0.00007  -0.00027   0.04407
   D165      -1.45550   0.00000  -0.00018  -0.00004  -0.00022  -1.45572
   D166      -2.94812   0.00000  -0.00016  -0.00027  -0.00043  -2.94856
   D167      -0.62720   0.00000  -0.00020   0.00013  -0.00007  -0.62728
   D168      -2.32428   0.00000  -0.00021   0.00021   0.00000  -2.32428
   D169       2.45906   0.00000  -0.00020   0.00025   0.00005   2.45911
   D170       0.96644   0.00001  -0.00018   0.00002  -0.00016   0.96628
   D171       0.82607   0.00000   0.00014   0.00008   0.00021   0.82629
   D172      -2.33075   0.00000   0.00002   0.00010   0.00011  -2.33064
   D173       0.09057   0.00000  -0.00005   0.00006   0.00000   0.09057
   D174      -3.10508   0.00000  -0.00007   0.00007   0.00000  -3.10508
   D175      -3.03654   0.00000   0.00006   0.00003   0.00010  -3.03644
   D176       0.05100   0.00000   0.00005   0.00005   0.00010   0.05110
   D177      -1.15111   0.00000   0.00003  -0.00133  -0.00130  -1.15241
   D178       0.89377   0.00000   0.00003  -0.00130  -0.00127   0.89250
   D179       3.02056   0.00000   0.00004  -0.00129  -0.00125   3.01931
   D180       1.97600   0.00000  -0.00009  -0.00131  -0.00140   1.97461
   D181      -2.26230   0.00000  -0.00008  -0.00128  -0.00136  -2.26366
   D182      -0.13551   0.00000  -0.00008  -0.00127  -0.00135  -0.13686
   D183       3.09811   0.00000  -0.00009  -0.00022  -0.00030   3.09781
   D184       1.41621   0.00000  -0.00008  -0.00023  -0.00031   1.41590
   D185      -1.63870  -0.00001  -0.00009  -0.00020  -0.00030  -1.63900
   D186      -0.16604   0.00000  -0.00010  -0.00020  -0.00030  -0.16634
   D187      -1.53072   0.00000   0.00011  -0.00007   0.00004  -1.53068
   D188       0.49523   0.00000   0.00007  -0.00008  -0.00001   0.49522
   D189       2.57600   0.00000   0.00008  -0.00006   0.00002   2.57602
   D190       1.66479   0.00000   0.00013  -0.00008   0.00004   1.66484
   D191      -2.59244   0.00000   0.00008  -0.00009  -0.00001  -2.59244
   D192      -0.51167   0.00000   0.00009  -0.00007   0.00002  -0.51164
   D193       0.87085   0.00000  -0.00013   0.00012  -0.00001   0.87084
   D194      -2.31054   0.00000  -0.00014   0.00002  -0.00012  -2.31066
   D195      -1.20315   0.00000  -0.00010   0.00012   0.00002  -1.20313
   D196       1.89866   0.00000  -0.00011   0.00002  -0.00009   1.89856
   D197       3.02606   0.00000  -0.00010   0.00010   0.00000   3.02606
   D198      -0.15532   0.00000  -0.00011  -0.00001  -0.00012  -0.15544
   D199       0.87697  -0.00001   0.00012  -0.00041  -0.00029   0.87668
   D200      -2.22267   0.00000   0.00013  -0.00030  -0.00017  -2.22284
   D201       0.00269   0.00000  -0.00003   0.00009   0.00006   0.00276
   D202      -2.93892   0.00000  -0.00001   0.00002   0.00001  -2.93891
   D203       3.10393   0.00000  -0.00004  -0.00002  -0.00005   3.10388
   D204       0.16232   0.00000  -0.00002  -0.00008  -0.00010   0.16222
   D205       2.16629   0.00000  -0.00022   0.00030   0.00009   2.16638
   D206      -2.56728   0.00000  -0.00014   0.00024   0.00010  -2.56718
   D207       0.49832   0.00000  -0.00014   0.00031   0.00017   0.49850
   D208      -1.11845   0.00000  -0.00005   0.00032   0.00027  -1.11819
   D209      -2.43843   0.00000   0.00068   0.00005   0.00073  -2.43770
   D210      -0.34500   0.00000   0.00067   0.00004   0.00071  -0.34428
   D211       1.72897   0.00000   0.00065   0.00003   0.00069   1.72966
   D212       0.90121   0.00000   0.00069  -0.00002   0.00068   0.90188
   D213       2.99464   0.00000   0.00068  -0.00002   0.00066   2.99530
   D214      -1.21458   0.00000   0.00067  -0.00003   0.00064  -1.21394
         Item               Value     Threshold  Converged?
 Maximum Force            0.000039     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.003030     0.001800     NO 
 RMS     Displacement     0.000496     0.001200     YES
 Predicted change in Energy=-6.036006D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.130481   -2.721710   -3.373655
      2          6           0       -3.384408   -1.373166   -3.550116
      3          6           0       -2.130207   -1.257897   -2.727193
      4          6           0       -1.725322   -0.344087   -1.763710
      5          7           0       -1.065340   -2.165707   -2.832503
      6          6           0       -0.077191   -1.783084   -1.953592
      7          7           0       -0.445809   -0.679710   -1.290220
      8          6           0       -5.234121   -0.761895   -0.114143
      9          6           0       -5.852244    0.287856    0.834549
     10          6           0       -5.154310    1.668434    0.740657
     11          6           0       -3.683768    1.555163    1.118076
     12          8           0       -3.312016    1.041752    2.213425
     13          8           0       -2.802147    1.986487    0.192598
     14          6           0       -2.248778   -3.815465    3.275231
     15          6           0       -0.823075   -3.586022    3.823186
     16          6           0       -0.046026   -2.545955    3.057797
     17          6           0       -0.245323   -1.929291    1.832009
     18          7           0        1.132864   -1.968461    3.559981
     19          6           0        1.596040   -1.038618    2.661416
     20          7           0        0.779461   -0.997753    1.599784
     21          6           0        4.645604   -4.046130   -1.286786
     22          6           0        5.121445   -2.652301   -1.750861
     23          6           0        4.095235   -1.580786   -1.496812
     24          6           0        3.086909   -1.464699   -0.551350
     25          7           0        3.998649   -0.413043   -2.267641
     26          6           0        2.960349    0.351516   -1.790577
     27          7           0        2.391140   -0.265449   -0.748360
     28          1           0       -5.047306   -2.730074   -3.974711
     29          1           0       -4.406627   -2.880691   -2.325302
     30          1           0       -3.517584   -3.573941   -3.698349
     31          1           0       -4.049400   -0.550687   -3.265164
     32          1           0       -3.149937   -1.226951   -4.615565
     33          1           0       -2.265520    0.503306   -1.371340
     34          1           0       -1.037373   -2.972529   -3.441860
     35          1           0        0.853653   -2.312058   -1.834801
     36          1           0       -4.178793   -0.939705    0.126938
     37          1           0       -5.296107   -0.429057   -1.159839
     38          1           0       -5.766163   -1.719198   -0.033146
     39          1           0       -6.918931    0.414260    0.602551
     40          1           0       -5.782454   -0.066527    1.870482
     41          1           0       -5.235158    2.083022   -0.270149
     42          1           0       -5.638165    2.365898    1.438107
     43          1           0       -2.835012   -2.889704    3.303043
     44          1           0       -2.767375   -4.568501    3.878960
     45          1           0       -2.224044   -4.176844    2.239341
     46          1           0       -0.892328   -3.276865    4.876929
     47          1           0       -0.273536   -4.539819    3.815007
     48          1           0       -1.050070   -2.060562    1.129684
     49          1           0        1.551993   -2.177655    4.457176
     50          1           0        2.452204   -0.400322    2.803639
     51          1           0        4.436380   -4.057427   -0.210130
     52          1           0        3.735259   -4.350458   -1.816996
     53          1           0        5.420024   -4.796887   -1.480222
     54          1           0        5.355952   -2.687985   -2.824746
     55          1           0        6.061191   -2.401303   -1.237254
     56          1           0        2.814649   -2.147899    0.233928
     57          1           0        4.584771   -0.180294   -3.059184
     58          1           0        2.633413    1.289966   -2.204427
     59          8           0       -0.672651    1.259522    1.061398
     60          1           0       -0.984130    0.866353    1.903121
     61          1           0       -1.699147    1.675861    0.550999
     62          6           0        3.084088    2.679385    1.331303
     63          8           0        2.489682    1.598215    1.607569
     64          7           0        2.406539    3.776347    0.862338
     65          6           0        0.945585    3.812164    0.754152
     66          6           0        0.420308    3.267120   -0.579266
     67          8           0        0.815430    2.135384   -1.027983
     68          7           0       -0.503146    4.011631   -1.220332
     69          1           0        0.510995    3.148723    1.512305
     70          1           0        0.598085    4.835908    0.930917
     71          1           0        2.930753    4.609636    0.624649
     72          1           0       -0.795610    4.883753   -0.791969
     73          6           0       -1.290029    3.532728   -2.371930
     74          1           0       -1.384421    4.331200   -3.114965
     75          1           0       -0.775982    2.677908   -2.814944
     76          1           0       -2.279538    3.214259   -2.024693
     77          6           0        4.582903    2.836204    1.520449
     78          1           0        4.817006    2.782084    2.590242
     79          1           0        5.096782    2.003515    1.029365
     80          1           0        4.972476    3.780855    1.126711
     81         27           0        0.790338    0.402029    0.173158
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009242      0.0743004      0.0675066
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.4995523314 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125259.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000035    0.000007   -0.000033 Ang=   0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7605 S= 0.5052
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1899.44095856     A.U. after   14 cycles
            NFock= 14  Conv=0.56D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7604,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34245 LenP2D=  125259.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002283   -0.000005015   -0.000005241
      3        6           0.000010203    0.000010913    0.000013397
      4        6          -0.000002838   -0.000005095   -0.000009681
      5        7          -0.000010992   -0.000008807   -0.000002343
      6        6           0.000009346   -0.000000734    0.000001031
      7        7           0.000001052    0.000014851   -0.000001167
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000550   -0.000005889   -0.000000264
     10        6          -0.000003119    0.000016321    0.000003599
     11        6           0.000002382   -0.000006595   -0.000011513
     12        8          -0.000010622   -0.000000131    0.000001666
     13        8          -0.000007448    0.000000776   -0.000006206
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001839   -0.000000384   -0.000004777
     16        6          -0.000010064   -0.000004924    0.000017487
     17        6          -0.000003249    0.000010271   -0.000005656
     18        7           0.000001400   -0.000001726   -0.000005825
     19        6           0.000001097    0.000003374   -0.000007192
     20        7           0.000002320   -0.000004313    0.000011716
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000002133   -0.000000325    0.000006166
     23        6          -0.000017218    0.000014128   -0.000012649
     24        6           0.000015192    0.000005165   -0.000003374
     25        7          -0.000002933   -0.000002941    0.000007501
     26        6          -0.000004878    0.000003615    0.000011665
     27        7          -0.000000161   -0.000006661   -0.000001993
     28        1           0.000000522   -0.000000803   -0.000000868
     29        1           0.000000079    0.000000287   -0.000000360
     30        1           0.000001018   -0.000001369   -0.000001118
     31        1           0.000001597   -0.000001190    0.000000260
     32        1          -0.000001093    0.000001970    0.000001409
     33        1           0.000000416   -0.000002457   -0.000000363
     34        1           0.000000593    0.000001866   -0.000002397
     35        1           0.000000982    0.000001232   -0.000001144
     36        1           0.000001474    0.000000666   -0.000000349
     37        1           0.000000022   -0.000000226    0.000000687
     38        1           0.000001297    0.000001836    0.000001756
     39        1           0.000000257    0.000001203   -0.000000865
     40        1          -0.000000752    0.000001121    0.000000311
     41        1           0.000001259   -0.000001861    0.000001091
     42        1           0.000002020   -0.000003976    0.000000797
     43        1          -0.000001487   -0.000000752    0.000000736
     44        1          -0.000000019   -0.000000500   -0.000000362
     45        1          -0.000000389   -0.000000936    0.000000454
     46        1          -0.000000078   -0.000001884   -0.000000046
     47        1           0.000002166   -0.000000339    0.000000058
     48        1           0.000001484    0.000000152    0.000001779
     49        1           0.000000730   -0.000000147    0.000000140
     50        1           0.000002188    0.000002460    0.000001579
     51        1          -0.000001843    0.000000386   -0.000000130
     52        1          -0.000001460    0.000001287   -0.000000567
     53        1          -0.000000775    0.000000961   -0.000000204
     54        1           0.000000673   -0.000002694   -0.000000579
     55        1          -0.000001086   -0.000000043   -0.000001884
     56        1           0.000000779   -0.000003225   -0.000000231
     57        1           0.000000916   -0.000001215   -0.000001920
     58        1           0.000006650   -0.000004986   -0.000005117
     59        8          -0.000027258   -0.000015331    0.000021775
     60        1           0.000011769    0.000005935    0.000002736
     61        1           0.000024769    0.000012694   -0.000003680
     62        6          -0.000005443    0.000004961    0.000008581
     63        8           0.000002620   -0.000004239   -0.000002058
     64        7          -0.000003517    0.000002010   -0.000003486
     65        6           0.000001719    0.000000934   -0.000003249
     66        6           0.000005995   -0.000004422    0.000015927
     67        8          -0.000003386   -0.000009407   -0.000018374
     68        7          -0.000000440    0.000007078   -0.000003130
     69        1           0.000000837   -0.000001408   -0.000001495
     70        1           0.000000011   -0.000000106   -0.000000526
     71        1           0.000000332   -0.000000251   -0.000001601
     72        1           0.000001249    0.000000415    0.000000449
     73        6          -0.000000307   -0.000002311   -0.000000560
     74        1           0.000000779   -0.000000106    0.000001120
     75        1           0.000000169    0.000000801   -0.000000902
     76        1           0.000001630    0.000000315    0.000001733
     77        6           0.000002124    0.000000972    0.000001351
     78        1           0.000000648   -0.000002371   -0.000001615
     79        1          -0.000001556    0.000000034   -0.000001184
     80        1           0.000000103    0.000000285    0.000001633
     81       27          -0.000003964   -0.000006735   -0.000002663
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000027258 RMS     0.000005645

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000021475 RMS     0.000003401
 Search for a local minimum.
 Step number  37 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35   36   37
 DE= -1.25D-07 DEPred=-6.04D-08 R= 2.08D+00
 Trust test= 2.08D+00 RLast= 5.01D-03 DXMaxT set to 3.18D-01
 ITU=  0  0  0 -1  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00077   0.00121   0.00170   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00277   0.00300   0.00355
     Eigenvalues ---    0.00391   0.00422   0.00524   0.00539   0.00676
     Eigenvalues ---    0.00783   0.00871   0.01094   0.01198   0.01266
     Eigenvalues ---    0.01337   0.01374   0.01439   0.01476   0.01642
     Eigenvalues ---    0.01759   0.01792   0.01822   0.01844   0.01901
     Eigenvalues ---    0.01926   0.01965   0.01978   0.02053   0.02117
     Eigenvalues ---    0.02226   0.02258   0.02272   0.02306   0.02338
     Eigenvalues ---    0.02397   0.02558   0.02662   0.02980   0.03028
     Eigenvalues ---    0.03536   0.03635   0.03905   0.03964   0.04029
     Eigenvalues ---    0.04140   0.04219   0.04376   0.04431   0.04764
     Eigenvalues ---    0.04986   0.05179   0.05301   0.05353   0.05373
     Eigenvalues ---    0.05385   0.05395   0.05412   0.05431   0.05484
     Eigenvalues ---    0.05505   0.05509   0.05515   0.05540   0.05745
     Eigenvalues ---    0.06058   0.06393   0.06787   0.06898   0.06992
     Eigenvalues ---    0.07164   0.07465   0.07519   0.07712   0.07828
     Eigenvalues ---    0.08259   0.08298   0.08762   0.09049   0.09120
     Eigenvalues ---    0.09360   0.09508   0.09561   0.09763   0.10067
     Eigenvalues ---    0.10384   0.10772   0.11798   0.12227   0.12638
     Eigenvalues ---    0.12808   0.12874   0.13018   0.13056   0.13463
     Eigenvalues ---    0.14798   0.15480   0.15818   0.15933   0.15950
     Eigenvalues ---    0.15971   0.15982   0.15988   0.15990   0.15993
     Eigenvalues ---    0.15995   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16006   0.16009   0.16011   0.16018
     Eigenvalues ---    0.16027   0.16031   0.16057   0.16117   0.16242
     Eigenvalues ---    0.16322   0.16666   0.17242   0.20265   0.20803
     Eigenvalues ---    0.21055   0.21753   0.22002   0.22109   0.22442
     Eigenvalues ---    0.22703   0.22816   0.22981   0.23139   0.23541
     Eigenvalues ---    0.23591   0.24085   0.24242   0.24613   0.24643
     Eigenvalues ---    0.24864   0.25048   0.25812   0.26772   0.27438
     Eigenvalues ---    0.27764   0.27990   0.28134   0.28170   0.28281
     Eigenvalues ---    0.29532   0.30471   0.30789   0.31448   0.31608
     Eigenvalues ---    0.31732   0.33595   0.33629   0.33642   0.33684
     Eigenvalues ---    0.33694   0.33756   0.33761   0.33772   0.33806
     Eigenvalues ---    0.33861   0.33982   0.33987   0.34018   0.34024
     Eigenvalues ---    0.34043   0.34059   0.34081   0.34098   0.34101
     Eigenvalues ---    0.34140   0.34165   0.34173   0.34176   0.34213
     Eigenvalues ---    0.34234   0.34241   0.34258   0.34285   0.34309
     Eigenvalues ---    0.34603   0.35135   0.35485   0.36038   0.36300
     Eigenvalues ---    0.36308   0.36345   0.36366   0.36410   0.39023
     Eigenvalues ---    0.39516   0.39737   0.42391   0.42590   0.42691
     Eigenvalues ---    0.45068   0.45163   0.45355   0.45493   0.45594
     Eigenvalues ---    0.45607   0.45704   0.46575   0.48632   0.48935
     Eigenvalues ---    0.49053   0.49124   0.49936   0.54836   0.55070
     Eigenvalues ---    0.55368   0.55542   0.55978   0.71501   0.71813
     Eigenvalues ---    0.751821000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-1.20151616D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.35557   -0.14834   -0.38371    0.06892    0.10755
 Iteration  1 RMS(Cart)=  0.00050419 RMS(Int)=  0.00000017
 Iteration  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00000   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00000   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00000   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00000   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00000   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00001   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00000   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00000   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00000   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93141   0.00000  -0.00001   0.00001  -0.00001   2.93140
    R2        2.07174   0.00000   0.00000   0.00000   0.00000   2.07173
    R3        2.07059   0.00000   0.00000   0.00000   0.00000   2.07059
    R4        2.07643   0.00000   0.00000   0.00000   0.00000   2.07644
    R5        2.84309   0.00000   0.00000   0.00000   0.00001   2.84309
    R6        2.06999   0.00000   0.00000   0.00000   0.00000   2.06999
    R7        2.08002   0.00000   0.00000   0.00000   0.00000   2.08002
    R8        2.62344   0.00000   0.00001   0.00000   0.00001   2.62345
    R9        2.65179  -0.00001  -0.00001   0.00000  -0.00002   2.65177
   R10        2.65504   0.00000  -0.00001   0.00000  -0.00001   2.65503
   R11        2.03867   0.00000   0.00000   0.00000   0.00001   2.03867
   R12        2.60160   0.00000   0.00001   0.00000   0.00002   2.60162
   R13        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   R14        2.53067   0.00000   0.00000   0.00000   0.00000   2.53066
   R15        2.03564   0.00000   0.00000   0.00000   0.00000   2.03565
   R16        4.15727   0.00000   0.00000  -0.00003  -0.00003   4.15724
   R17        2.91782   0.00000  -0.00002   0.00000  -0.00002   2.91780
   R18        2.07307   0.00000   0.00000   0.00000   0.00000   2.07307
   R19        2.07707   0.00000   0.00000   0.00000   0.00001   2.07708
   R20        2.07531   0.00000   0.00000   0.00000   0.00001   2.07532
   R21        2.92872  -0.00001   0.00003  -0.00002   0.00001   2.92873
   R22        2.07666   0.00000   0.00000   0.00000   0.00000   2.07666
   R23        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R24        2.87696   0.00000  -0.00002   0.00002   0.00000   2.87696
   R25        2.07022   0.00000   0.00000   0.00000   0.00000   2.07022
   R26        2.07613   0.00000   0.00000   0.00000   0.00000   2.07613
   R27        2.39152  -0.00001   0.00002   0.00002   0.00004   2.39155
   R28        2.54924   0.00000  -0.00001  -0.00003  -0.00004   2.54920
   R29        4.45034   0.00001  -0.00052  -0.00023  -0.00075   4.44959
   R30        2.26889   0.00001   0.00025   0.00032   0.00057   2.26946
   R31        2.91871   0.00000  -0.00001  -0.00001  -0.00002   2.91869
   R32        2.07137   0.00000   0.00000   0.00000   0.00000   2.07137
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07377   0.00000   0.00000   0.00000   0.00000   2.07378
   R35        2.84802   0.00000   0.00000   0.00000   0.00000   2.84801
   R36        2.07934   0.00000   0.00000   0.00000   0.00000   2.07934
   R37        2.08024   0.00000   0.00000   0.00000   0.00000   2.08024
   R38        2.62022  -0.00001   0.00001  -0.00001   0.00000   2.62022
   R39        2.65604   0.00000  -0.00003   0.00001  -0.00002   2.65602
   R40        2.65362   0.00001   0.00002   0.00001   0.00003   2.65365
   R41        2.03364   0.00000   0.00000   0.00000   0.00000   2.03364
   R42        2.59558   0.00000   0.00001  -0.00001   0.00000   2.59558
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91263
   R44        2.53219   0.00001   0.00000   0.00001   0.00000   2.53219
   R45        2.03588   0.00000  -0.00001   0.00000  -0.00001   2.03587
   R46        3.77698   0.00000   0.00010   0.00006   0.00016   3.77714
   R47        2.91811   0.00000  -0.00001   0.00000   0.00000   2.91811
   R48        2.07275   0.00000   0.00000   0.00000   0.00000   2.07276
   R49        2.07222   0.00000   0.00000   0.00000   0.00000   2.07222
   R50        2.07077   0.00000   0.00000   0.00000   0.00000   2.07077
   R51        2.84452   0.00000   0.00000   0.00001   0.00000   2.84452
   R52        2.07826   0.00000   0.00000   0.00000   0.00000   2.07826
   R53        2.07863   0.00000   0.00000   0.00000   0.00000   2.07863
   R54        2.62127  -0.00001   0.00001  -0.00001   0.00000   2.62128
   R55        2.65042   0.00001  -0.00002   0.00001  -0.00001   2.65042
   R56        2.64636   0.00001   0.00000   0.00001   0.00001   2.64638
   R57        2.03315   0.00000   0.00000   0.00000   0.00000   2.03314
   R58        2.59809   0.00000   0.00001  -0.00001   0.00000   2.59809
   R59        1.91250   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52889   0.00000  -0.00001   0.00001   0.00000   2.52889
   R61        2.03429   0.00000   0.00000   0.00000   0.00000   2.03429
   R62        3.71142   0.00000  -0.00007   0.00002  -0.00005   3.71137
   R63        1.85164   0.00000   0.00002   0.00000   0.00002   1.85166
   R64        2.30480  -0.00002  -0.00028  -0.00030  -0.00058   2.30422
   R65        3.61753   0.00000   0.00003   0.00000   0.00003   3.61756
   R66        2.38927   0.00000   0.00000   0.00000   0.00000   2.38927
   R67        2.59266   0.00000  -0.00001  -0.00001  -0.00001   2.59265
   R68        2.87015   0.00000  -0.00001   0.00001   0.00000   2.87015
   R69        4.77176   0.00000  -0.00050  -0.00018  -0.00068   4.77108
   R70        2.76919   0.00000   0.00000   0.00000  -0.00001   2.76918
   R71        1.91382   0.00000   0.00000   0.00000   0.00000   1.91382
   R72        2.89751   0.00000  -0.00001   0.00001   0.00000   2.89751
   R73        2.07338   0.00000   0.00001   0.00000   0.00000   2.07339
   R74        2.07014   0.00000   0.00000   0.00000   0.00000   2.07014
   R75        2.41877  -0.00001   0.00000   0.00000   0.00000   2.41877
   R76        2.54800  -0.00001  -0.00002   0.00000  -0.00002   2.54798
   R77        3.98544   0.00000  -0.00005   0.00009   0.00004   3.98548
   R78        1.91752   0.00000   0.00000   0.00000   0.00000   1.91752
   R79        2.78676   0.00000   0.00001   0.00000   0.00001   2.78677
   R80        2.06886   0.00000   0.00000   0.00000   0.00000   2.06886
   R81        2.06251   0.00000   0.00000   0.00000   0.00000   2.06251
   R82        2.07106   0.00000  -0.00001   0.00000  -0.00001   2.07105
   R83        2.07198   0.00000   0.00000   0.00001   0.00001   2.07199
   R84        2.06889   0.00000   0.00000  -0.00001  -0.00002   2.06887
   R85        2.06937   0.00000   0.00000   0.00000   0.00000   2.06937
    A1        1.92461   0.00000   0.00000   0.00000   0.00000   1.92461
    A2        1.93498   0.00000   0.00000   0.00000   0.00000   1.93498
    A3        1.95236   0.00000   0.00001  -0.00001   0.00000   1.95236
    A4        1.88882   0.00000   0.00000   0.00000   0.00000   1.88881
    A5        1.87396   0.00000  -0.00001   0.00001   0.00000   1.87396
    A6        1.88680   0.00000   0.00000   0.00000   0.00000   1.88680
    A7        1.98813   0.00000   0.00002   0.00001   0.00003   1.98816
    A8        1.90834   0.00000   0.00000   0.00001   0.00001   1.90835
    A9        1.90503   0.00000   0.00001  -0.00002  -0.00001   1.90502
   A10        1.88207   0.00000  -0.00003   0.00000  -0.00003   1.88204
   A11        1.91952   0.00000   0.00000   0.00000   0.00000   1.91952
   A12        1.85603   0.00000   0.00000   0.00000   0.00000   1.85603
   A13        2.30929  -0.00001  -0.00007  -0.00001  -0.00007   2.30921
   A14        2.14360   0.00001   0.00006   0.00001   0.00007   2.14367
   A15        1.83030   0.00000   0.00001   0.00000   0.00000   1.83030
   A16        1.92011   0.00000  -0.00001   0.00000  -0.00001   1.92010
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   A18        2.11891   0.00000   0.00003  -0.00001   0.00002   2.11893
   A19        1.89332   0.00000   0.00000   0.00001   0.00001   1.89333
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   A22        1.92588  -0.00001   0.00000  -0.00002  -0.00002   1.92586
   A23        2.15815   0.00000   0.00001   0.00001   0.00002   2.15817
   A24        2.19916   0.00000  -0.00001   0.00001   0.00000   2.19916
   A25        1.85517   0.00000   0.00001   0.00001   0.00002   1.85519
   A26        2.23755  -0.00001  -0.00002  -0.00001  -0.00003   2.23751
   A27        2.18950   0.00001   0.00002   0.00000   0.00001   2.18951
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   A29        1.93488   0.00000   0.00000   0.00000   0.00000   1.93488
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   A32        1.88447   0.00000  -0.00001   0.00000  -0.00001   1.88446
   A33        1.88264   0.00000  -0.00001   0.00000  -0.00001   1.88263
   A34        1.96939  -0.00001   0.00002  -0.00003  -0.00001   1.96938
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   D90        3.11826   0.00000  -0.00004  -0.00006  -0.00009   3.11817
   D91        0.01485   0.00000  -0.00008  -0.00002  -0.00010   0.01475
   D92       -0.00585   0.00000   0.00003  -0.00002   0.00000  -0.00584
   D93       -3.10926   0.00000  -0.00001   0.00002   0.00000  -3.10926
   D94       -3.11720   0.00000   0.00002   0.00003   0.00005  -3.11714
   D95       -0.01551   0.00000   0.00012   0.00003   0.00015  -0.01535
   D96        0.00926   0.00000  -0.00003   0.00000  -0.00003   0.00923
   D97        3.11095   0.00000   0.00007   0.00000   0.00007   3.11102
   D98        0.00031   0.00000  -0.00001   0.00003   0.00003   0.00033
   D99       -2.92223   0.00000   0.00023   0.00010   0.00033  -2.92190
   D100       3.10723   0.00000   0.00003   0.00000   0.00003   3.10726
   D101       0.18469   0.00000   0.00027   0.00006   0.00033   0.18502
   D102      -0.00952   0.00000   0.00003   0.00002   0.00005  -0.00947
   D103       3.07993   0.00000   0.00007  -0.00001   0.00006   3.08000
   D104      -3.11118   0.00000  -0.00007   0.00002  -0.00005  -3.11123
   D105      -0.02172   0.00000  -0.00003  -0.00001  -0.00003  -0.02176
   D106       0.00564   0.00000  -0.00001  -0.00003  -0.00004   0.00559
   D107       2.92878   0.00000  -0.00025  -0.00010  -0.00035   2.92843
   D108      -3.08435   0.00000  -0.00006   0.00000  -0.00006  -3.08441
   D109      -0.16121   0.00000  -0.00030  -0.00007  -0.00036  -0.16157
   D110      -0.51021   0.00000   0.00003   0.00000   0.00002  -0.51019
   D111      -2.07257   0.00000  -0.00003   0.00005   0.00002  -2.07255
   D112       1.15828   0.00000  -0.00008   0.00002  -0.00005   1.15823
   D113       2.76925   0.00000  -0.00008  -0.00001  -0.00008   2.76917
   D114       2.89007   0.00000   0.00031   0.00007   0.00038   2.89045
   D115       1.32771   0.00000   0.00025   0.00013   0.00038   1.32809
   D116      -1.72462   0.00000   0.00020   0.00010   0.00030  -1.72432
   D117      -0.11365   0.00000   0.00020   0.00007   0.00027  -0.11338
   D118      -1.05206   0.00000   0.00002   0.00004   0.00006  -1.05200
   D119       3.10612   0.00000   0.00000   0.00004   0.00004   3.10616
   D120       1.08296   0.00000   0.00001   0.00003   0.00005   1.08301
   D121       1.05569   0.00000   0.00001   0.00002   0.00004   1.05573
   D122      -1.06932   0.00000   0.00000   0.00003   0.00002  -1.06930
   D123      -3.09248   0.00000   0.00001   0.00002   0.00003  -3.09245
   D124      -3.13379   0.00000   0.00001   0.00003   0.00005  -3.13375
   D125       1.02438   0.00000   0.00000   0.00003   0.00003   1.02442
   D126      -0.99878   0.00000   0.00001   0.00003   0.00004  -0.99874
   D127       0.47789   0.00000   0.00021   0.00043   0.00063   0.47852
   D128      -2.66252   0.00000   0.00012   0.00040   0.00052  -2.66200
   D129       2.60085   0.00000   0.00022   0.00043   0.00066   2.60151
   D130      -0.53956   0.00000   0.00014   0.00041   0.00054  -0.53902
   D131      -1.64973   0.00000   0.00020   0.00043   0.00063  -1.64910
   D132       1.49305   0.00000   0.00012   0.00040   0.00052   1.49356
   D133      -3.13309   0.00000  -0.00007  -0.00001  -0.00008  -3.13317
   D134      -0.00058   0.00000   0.00002  -0.00006  -0.00003  -0.00061
   D135       0.00748   0.00000   0.00000   0.00001   0.00001   0.00750
   D136       3.13999   0.00000   0.00010  -0.00003   0.00007   3.14005
   D137       3.13300   0.00000   0.00007   0.00000   0.00007   3.13307
   D138       0.01292   0.00000   0.00009  -0.00005   0.00004   0.01296
   D139      -0.00768   0.00000   0.00001  -0.00002  -0.00002  -0.00770
   D140      -3.12776   0.00000   0.00002  -0.00007  -0.00005  -3.12782
   D141      -0.00458   0.00000  -0.00001   0.00000  -0.00001  -0.00459
   D142       3.05542  -0.00001  -0.00017  -0.00011  -0.00027   3.05514
   D143      -3.13789   0.00000  -0.00010   0.00004  -0.00005  -3.13795
   D144      -0.07789   0.00000  -0.00025  -0.00007  -0.00032  -0.07821
   D145       0.00518   0.00000  -0.00001   0.00002   0.00001   0.00519
   D146      -3.10925   0.00000   0.00000  -0.00007  -0.00007  -3.10932
   D147       3.12527   0.00000  -0.00003   0.00008   0.00005   3.12532
   D148       0.01084   0.00000  -0.00001  -0.00002  -0.00003   0.01081
   D149      -0.00041   0.00000   0.00001  -0.00002   0.00000  -0.00041
   D150      -3.06581   0.00000   0.00016   0.00008   0.00025  -3.06557
   D151       3.11422   0.00000   0.00000   0.00008   0.00008   3.11430
   D152       0.04881   0.00001   0.00015   0.00018   0.00033   0.04914
   D153      -1.52576   0.00001   0.00010  -0.00024  -0.00014  -1.52590
   D154       0.17127   0.00000   0.00009  -0.00029  -0.00021   0.17106
   D155       1.65863   0.00000   0.00007  -0.00032  -0.00024   1.65839
   D156      -3.12849   0.00000   0.00006  -0.00025  -0.00019  -3.12868
   D157       1.52199   0.00000  -0.00008  -0.00036  -0.00045   1.52154
   D158      -3.06417   0.00000  -0.00010  -0.00042  -0.00051  -3.06468
   D159      -1.57681   0.00000  -0.00011  -0.00044  -0.00055  -1.57736
   D160      -0.08074   0.00000  -0.00013  -0.00037  -0.00049  -0.08124
   D161       0.00149   0.00000  -0.00035   0.00007  -0.00027   0.00122
   D162      -2.52999  -0.00001  -0.00029   0.00022  -0.00008  -2.53007
   D163       1.74108   0.00000  -0.00026  -0.00009  -0.00035   1.74073
   D164       0.04407   0.00000  -0.00024  -0.00004  -0.00029   0.04379
   D165      -1.45572   0.00000  -0.00022  -0.00002  -0.00024  -1.45596
   D166      -2.94856   0.00001  -0.00021  -0.00009  -0.00030  -2.94886
   D167      -0.62728   0.00000  -0.00009   0.00003  -0.00006  -0.62734
   D168      -2.32428   0.00000  -0.00008   0.00008   0.00000  -2.32428
   D169       2.45911   0.00000  -0.00006   0.00010   0.00004   2.45916
   D170       0.96628   0.00001  -0.00004   0.00003  -0.00001   0.96626
   D171       0.82629   0.00000   0.00002   0.00038   0.00040   0.82669
   D172      -2.33064   0.00000   0.00008   0.00018   0.00026  -2.33038
   D173       0.09057   0.00000   0.00004  -0.00019  -0.00015   0.09042
   D174      -3.10508   0.00000  -0.00001  -0.00005  -0.00006  -3.10514
   D175      -3.03644   0.00000  -0.00002   0.00001  -0.00002  -3.03645
   D176       0.05110   0.00000  -0.00006   0.00014   0.00008   0.05118
   D177      -1.15241   0.00000  -0.00031  -0.00080  -0.00112  -1.15353
   D178       0.89250   0.00000  -0.00030  -0.00078  -0.00108   0.89142
   D179       3.01931   0.00000  -0.00030  -0.00079  -0.00109   3.01822
   D180       1.97461   0.00000  -0.00026  -0.00099  -0.00125   1.97335
   D181      -2.26366   0.00000  -0.00025  -0.00097  -0.00122  -2.26488
   D182      -0.13686   0.00000  -0.00024  -0.00098  -0.00123  -0.13809
   D183       3.09781   0.00000  -0.00002  -0.00028  -0.00031   3.09751
   D184       1.41590   0.00000  -0.00002  -0.00033  -0.00035   1.41555
   D185      -1.63900   0.00000  -0.00001  -0.00029  -0.00030  -1.63929
   D186      -0.16634   0.00000  -0.00005  -0.00031  -0.00036  -0.16670
   D187      -1.53068   0.00000   0.00011   0.00001   0.00012  -1.53056
   D188       0.49522   0.00000   0.00009   0.00000   0.00009   0.49532
   D189       2.57602   0.00000   0.00010   0.00001   0.00010   2.57613
   D190       1.66484   0.00000   0.00015  -0.00013   0.00002   1.66486
   D191      -2.59244   0.00000   0.00013  -0.00014   0.00000  -2.59245
   D192      -0.51164   0.00000   0.00014  -0.00013   0.00001  -0.51163
   D193       0.87084   0.00000  -0.00006  -0.00011  -0.00017   0.87067
   D194      -2.31066   0.00000  -0.00013  -0.00005  -0.00017  -2.31083
   D195      -1.20313   0.00000  -0.00006  -0.00009  -0.00015  -1.20327
   D196       1.89856   0.00000  -0.00012  -0.00002  -0.00015   1.89841
   D197       3.02606   0.00000  -0.00006  -0.00010  -0.00016   3.02589
   D198      -0.15544   0.00000  -0.00013  -0.00004  -0.00017  -0.15561
   D199       0.87668   0.00000  -0.00001   0.00001   0.00000   0.87668
   D200      -2.22284   0.00000   0.00006  -0.00006   0.00000  -2.22284
   D201       0.00276   0.00000   0.00008  -0.00004   0.00004   0.00280
   D202      -2.93891   0.00000   0.00002  -0.00006  -0.00004  -2.93895
   D203       3.10388   0.00000   0.00001   0.00003   0.00004   3.10392
   D204       0.16222   0.00000  -0.00005   0.00000  -0.00005   0.16217
   D205       2.16638   0.00000  -0.00010   0.00009  -0.00002   2.16636
   D206      -2.56718   0.00000  -0.00004   0.00003  -0.00001  -2.56719
   D207       0.49850   0.00000   0.00001   0.00006   0.00006   0.49856
   D208      -1.11819   0.00000   0.00000   0.00009   0.00010  -1.11809
   D209      -2.43770   0.00000   0.00031  -0.00006   0.00025  -2.43746
   D210      -0.34428   0.00000   0.00030  -0.00006   0.00024  -0.34405
   D211       1.72966   0.00000   0.00029  -0.00007   0.00023   1.72988
   D212       0.90188   0.00000   0.00025  -0.00008   0.00016   0.90204
   D213       2.99530   0.00000   0.00024  -0.00008   0.00015   2.99545
   D214      -1.21394   0.00000   0.00023  -0.00009   0.00014  -1.21380
         Item               Value     Threshold  Converged?
 Maximum Force            0.000021     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.003408     0.001800     NO 
 RMS     Displacement     0.000504     0.001200     YES
 Predicted change in Energy=-3.107718D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.130227   -2.721550   -3.374098
      2          6           0       -3.384001   -1.373064   -3.550318
      3          6           0       -2.129887   -1.257962   -2.727233
      4          6           0       -1.725033   -0.344075   -1.763801
      5          7           0       -1.065138   -2.165930   -2.832248
      6          6           0       -0.077058   -1.783325   -1.953238
      7          7           0       -0.445633   -0.679798   -1.290095
      8          6           0       -5.234026   -0.761875   -0.114555
      9          6           0       -5.852130    0.287654    0.834378
     10          6           0       -5.154271    1.668286    0.740680
     11          6           0       -3.683684    1.555033    1.117924
     12          8           0       -3.311813    1.041490    2.213194
     13          8           0       -2.802171    1.986476    0.192429
     14          6           0       -2.248930   -3.815656    3.274845
     15          6           0       -0.823679   -3.585401    3.823604
     16          6           0       -0.046416   -2.545580    3.058102
     17          6           0       -0.245357   -1.929239    1.832093
     18          7           0        1.132285   -1.967920    3.560510
     19          6           0        1.595734   -1.038315    2.661840
     20          7           0        0.779477   -0.997712    1.599947
     21          6           0        4.645714   -4.046209   -1.286780
     22          6           0        5.121531   -2.652309   -1.750660
     23          6           0        4.095238   -1.580851   -1.496696
     24          6           0        3.087151   -1.464517   -0.551007
     25          7           0        3.998395   -0.413361   -2.267869
     26          6           0        2.960171    0.351299   -1.790798
     27          7           0        2.391266   -0.265364   -0.748238
     28          1           0       -5.046979   -2.729754   -3.975265
     29          1           0       -4.406520   -2.880624   -2.325795
     30          1           0       -3.517379   -3.573809   -3.698813
     31          1           0       -4.048940   -0.550547   -3.265353
     32          1           0       -3.149393   -1.226759   -4.615726
     33          1           0       -2.265201    0.503423   -1.371608
     34          1           0       -1.037213   -2.972874   -3.441443
     35          1           0        0.853695   -2.312410   -1.834211
     36          1           0       -4.178659   -0.939660    0.126376
     37          1           0       -5.296136   -0.428850   -1.160188
     38          1           0       -5.765987   -1.719239   -0.033697
     39          1           0       -6.918843    0.414046    0.602493
     40          1           0       -5.782234   -0.066902    1.870245
     41          1           0       -5.235235    2.083051   -0.270044
     42          1           0       -5.638106    2.365591    1.438303
     43          1           0       -2.835495   -2.890073    3.301693
     44          1           0       -2.767675   -4.568480    3.878709
     45          1           0       -2.223391   -4.177674    2.239197
     46          1           0       -0.893746   -3.275581    4.877100
     47          1           0       -0.273821   -4.539025    3.816417
     48          1           0       -1.049880   -2.060720    1.129551
     49          1           0        1.551182   -2.176902    4.457863
     50          1           0        2.451868   -0.400009    2.804166
     51          1           0        4.436269   -4.057603   -0.210168
     52          1           0        3.735493   -4.350575   -1.817183
     53          1           0        5.420231   -4.796894   -1.480116
     54          1           0        5.356222   -2.687881   -2.824508
     55          1           0        6.061176   -2.401291   -1.236876
     56          1           0        2.815147   -2.147441    0.234597
     57          1           0        4.584328   -0.180813   -3.059612
     58          1           0        2.633134    1.289628   -2.204844
     59          8           0       -0.672687    1.259558    1.061261
     60          1           0       -0.984326    0.866180    1.902839
     61          1           0       -1.698889    1.675733    0.550865
     62          6           0        3.083870    2.679221    1.331297
     63          8           0        2.489277    1.598180    1.607673
     64          7           0        2.406498    3.776278    0.862316
     65          6           0        0.945558    3.812313    0.754057
     66          6           0        0.420313    3.267202   -0.579347
     67          8           0        0.815482    2.135443   -1.027957
     68          7           0       -0.503127    4.011648   -1.220488
     69          1           0        0.510829    3.148997    1.512242
     70          1           0        0.598198    4.836124    0.930713
     71          1           0        2.930851    4.609468    0.624586
     72          1           0       -0.795599    4.883812   -0.792214
     73          6           0       -1.289936    3.532686   -2.372118
     74          1           0       -1.384104    4.331051   -3.115298
     75          1           0       -0.775951    2.677720   -2.814924
     76          1           0       -2.279530    3.214413   -2.024957
     77          6           0        4.582698    2.835837    1.520489
     78          1           0        4.816647    2.782969    2.590386
     79          1           0        5.096399    2.002413    1.030485
     80          1           0        4.972584    3.779908    1.125668
     81         27           0        0.790446    0.402081    0.173213
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009238      0.0743014      0.0675100
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.5400321324 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34246 LenP2D=  125256.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000017    0.000026    0.000001 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1899.44095862     A.U. after   11 cycles
            NFock= 11  Conv=0.55D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7604,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34246 LenP2D=  125256.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001063   -0.000003442   -0.000002620
      3        6           0.000003739    0.000002627    0.000004300
      4        6          -0.000001553   -0.000003630   -0.000002920
      5        7          -0.000005932   -0.000002593   -0.000000856
      6        6           0.000003190   -0.000003449    0.000004608
      7        7           0.000005133    0.000012127   -0.000007530
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000920   -0.000010137   -0.000004013
     10        6          -0.000008017    0.000015897    0.000003329
     11        6           0.000011314   -0.000008022   -0.000005511
     12        8          -0.000012452    0.000001427    0.000001176
     13        8          -0.000002925    0.000006457   -0.000007036
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000293    0.000001361   -0.000004952
     16        6          -0.000018095   -0.000003906    0.000016930
     17        6           0.000002052    0.000008158   -0.000007775
     18        7           0.000012930   -0.000003623   -0.000001157
     19        6          -0.000001129    0.000003833   -0.000007992
     20        7          -0.000003941   -0.000002638    0.000010166
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000003818   -0.000001177    0.000004605
     23        6          -0.000011684    0.000012698   -0.000014269
     24        6           0.000015839   -0.000000305   -0.000001251
     25        7          -0.000007471   -0.000008659    0.000008221
     26        6           0.000002794    0.000003411    0.000009854
     27        7          -0.000004751    0.000003655   -0.000000400
     28        1          -0.000000115   -0.000000800   -0.000000251
     29        1           0.000000317   -0.000000184    0.000000624
     30        1           0.000000961   -0.000001472   -0.000000723
     31        1           0.000000847   -0.000000823    0.000000951
     32        1          -0.000000812    0.000002029    0.000000778
     33        1           0.000001544   -0.000001625   -0.000000492
     34        1           0.000000904    0.000001121   -0.000001104
     35        1           0.000000004    0.000001121   -0.000000204
     36        1           0.000000572   -0.000000307   -0.000001777
     37        1          -0.000000115   -0.000000416   -0.000000169
     38        1           0.000001061    0.000000371    0.000000815
     39        1           0.000000221    0.000001446   -0.000000565
     40        1          -0.000000661    0.000002428    0.000000679
     41        1           0.000000914   -0.000002211    0.000000942
     42        1           0.000002443   -0.000004370    0.000000816
     43        1          -0.000001401   -0.000000631    0.000000547
     44        1          -0.000000737   -0.000000398    0.000000109
     45        1          -0.000000253   -0.000000538    0.000000418
     46        1          -0.000000108   -0.000001193    0.000000322
     47        1           0.000001466   -0.000000567   -0.000000105
     48        1           0.000000429   -0.000000263    0.000000637
     49        1          -0.000001068    0.000000489   -0.000000052
     50        1           0.000001310   -0.000001006    0.000001060
     51        1          -0.000000815    0.000000158   -0.000000201
     52        1          -0.000000622    0.000000626   -0.000000174
     53        1          -0.000000549    0.000000868   -0.000000333
     54        1           0.000000235   -0.000002073   -0.000000833
     55        1          -0.000001089    0.000000676   -0.000001121
     56        1          -0.000001142   -0.000000606    0.000001131
     57        1           0.000001311   -0.000000167   -0.000001578
     58        1           0.000003029   -0.000003631   -0.000004009
     59        8          -0.000023708    0.000005269    0.000012753
     60        1           0.000009236   -0.000004242    0.000001413
     61        1           0.000015661    0.000002012   -0.000003245
     62        6          -0.000006527    0.000002207   -0.000002348
     63        8           0.000006359   -0.000004892    0.000004322
     64        7          -0.000001755   -0.000000293   -0.000000255
     65        6          -0.000002320    0.000003316   -0.000004064
     66        6           0.000011760    0.000001568    0.000011297
     67        8          -0.000002810   -0.000007657   -0.000010662
     68        7          -0.000003943    0.000001094    0.000001821
     69        1           0.000001915   -0.000002651   -0.000002334
     70        1           0.000000021    0.000000445    0.000000091
     71        1           0.000000257   -0.000000005   -0.000000327
     72        1           0.000000508    0.000001045   -0.000000220
     73        6           0.000003238   -0.000001888   -0.000003551
     74        1          -0.000000191   -0.000000153    0.000000468
     75        1          -0.000000084    0.000000718   -0.000000376
     76        1          -0.000000136    0.000000966    0.000001102
     77        6           0.000003126    0.000000628    0.000001395
     78        1          -0.000000683   -0.000001415   -0.000000487
     79        1          -0.000000512    0.000000228   -0.000000643
     80        1           0.000000072    0.000000162    0.000001384
     81       27          -0.000005299   -0.000009960   -0.000001699
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023708 RMS     0.000004859

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000016853 RMS     0.000002414
 Search for a local minimum.
 Step number  38 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35   36   37   38
 DE= -6.19D-08 DEPred=-3.11D-08 R= 1.99D+00
 Trust test= 1.99D+00 RLast= 4.41D-03 DXMaxT set to 3.18D-01
 ITU=  0  0  0  0 -1  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00074   0.00130   0.00176   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00278   0.00284   0.00356
     Eigenvalues ---    0.00385   0.00432   0.00507   0.00537   0.00677
     Eigenvalues ---    0.00788   0.00856   0.01081   0.01171   0.01264
     Eigenvalues ---    0.01340   0.01365   0.01439   0.01469   0.01647
     Eigenvalues ---    0.01751   0.01789   0.01831   0.01852   0.01901
     Eigenvalues ---    0.01948   0.01964   0.02013   0.02064   0.02108
     Eigenvalues ---    0.02195   0.02258   0.02274   0.02291   0.02342
     Eigenvalues ---    0.02413   0.02560   0.02708   0.02975   0.03023
     Eigenvalues ---    0.03562   0.03662   0.03908   0.03969   0.04030
     Eigenvalues ---    0.04133   0.04280   0.04402   0.04455   0.04765
     Eigenvalues ---    0.05005   0.05179   0.05299   0.05353   0.05372
     Eigenvalues ---    0.05381   0.05394   0.05413   0.05429   0.05485
     Eigenvalues ---    0.05502   0.05508   0.05512   0.05538   0.05749
     Eigenvalues ---    0.05980   0.06324   0.06848   0.06895   0.06997
     Eigenvalues ---    0.07154   0.07464   0.07515   0.07708   0.07901
     Eigenvalues ---    0.08294   0.08401   0.08675   0.09085   0.09298
     Eigenvalues ---    0.09412   0.09525   0.09535   0.09657   0.10069
     Eigenvalues ---    0.10428   0.10807   0.11687   0.12236   0.12530
     Eigenvalues ---    0.12633   0.12835   0.12988   0.13025   0.13463
     Eigenvalues ---    0.14847   0.15461   0.15817   0.15934   0.15952
     Eigenvalues ---    0.15970   0.15983   0.15988   0.15992   0.15992
     Eigenvalues ---    0.15993   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16006   0.16010   0.16011   0.16021
     Eigenvalues ---    0.16030   0.16044   0.16059   0.16164   0.16217
     Eigenvalues ---    0.16303   0.16685   0.17156   0.20247   0.20753
     Eigenvalues ---    0.21161   0.21540   0.21820   0.22154   0.22553
     Eigenvalues ---    0.22792   0.22815   0.22951   0.23107   0.23282
     Eigenvalues ---    0.23594   0.23668   0.24254   0.24538   0.24636
     Eigenvalues ---    0.24864   0.24983   0.25354   0.26795   0.27327
     Eigenvalues ---    0.27755   0.28008   0.28031   0.28162   0.28211
     Eigenvalues ---    0.29536   0.30321   0.30832   0.31448   0.31608
     Eigenvalues ---    0.31733   0.33595   0.33629   0.33642   0.33686
     Eigenvalues ---    0.33695   0.33757   0.33760   0.33772   0.33804
     Eigenvalues ---    0.33863   0.33982   0.33983   0.34024   0.34027
     Eigenvalues ---    0.34043   0.34058   0.34081   0.34096   0.34101
     Eigenvalues ---    0.34133   0.34165   0.34173   0.34178   0.34214
     Eigenvalues ---    0.34234   0.34247   0.34258   0.34286   0.34309
     Eigenvalues ---    0.34603   0.35179   0.35297   0.36038   0.36301
     Eigenvalues ---    0.36311   0.36350   0.36364   0.36374   0.39164
     Eigenvalues ---    0.39553   0.39762   0.42433   0.42627   0.42699
     Eigenvalues ---    0.45067   0.45163   0.45390   0.45493   0.45594
     Eigenvalues ---    0.45608   0.45704   0.46138   0.48646   0.48934
     Eigenvalues ---    0.49043   0.49113   0.49841   0.54846   0.55036
     Eigenvalues ---    0.55423   0.55741   0.55849   0.71513   0.71624
     Eigenvalues ---    0.751191000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-6.31278227D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49565   -0.40532   -0.19647    0.05709    0.04905
 Iteration  1 RMS(Cart)=  0.00039085 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00000   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00000   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00000   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00000   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00000   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475  -0.00001   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00000   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00000   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00000   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93140   0.00000   0.00000   0.00001   0.00001   2.93141
    R2        2.07173   0.00000   0.00000   0.00000   0.00000   2.07173
    R3        2.07059   0.00000   0.00000   0.00000   0.00000   2.07059
    R4        2.07644   0.00000   0.00000   0.00000   0.00000   2.07644
    R5        2.84309   0.00000   0.00000   0.00000   0.00000   2.84309
    R6        2.06999   0.00000   0.00000   0.00000   0.00000   2.06999
    R7        2.08002   0.00000   0.00000   0.00000   0.00000   2.08002
    R8        2.62345   0.00000   0.00001   0.00000   0.00001   2.62346
    R9        2.65177   0.00000  -0.00001   0.00000  -0.00001   2.65175
   R10        2.65503   0.00000  -0.00001   0.00000  -0.00001   2.65502
   R11        2.03867   0.00000   0.00000   0.00000   0.00000   2.03868
   R12        2.60162   0.00000   0.00001   0.00000   0.00001   2.60163
   R13        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   R14        2.53066   0.00000   0.00000   0.00000   0.00000   2.53066
   R15        2.03565   0.00000   0.00000   0.00000   0.00000   2.03565
   R16        4.15724   0.00000  -0.00003   0.00005   0.00002   4.15726
   R17        2.91780   0.00000  -0.00001   0.00001   0.00000   2.91780
   R18        2.07307   0.00000   0.00000   0.00000   0.00000   2.07307
   R19        2.07708   0.00000   0.00000   0.00000   0.00000   2.07708
   R20        2.07532   0.00000   0.00000   0.00000   0.00000   2.07532
   R21        2.92873  -0.00001   0.00000  -0.00001  -0.00001   2.92871
   R22        2.07666   0.00000   0.00000   0.00000   0.00000   2.07665
   R23        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R24        2.87696   0.00000   0.00000   0.00001   0.00001   2.87697
   R25        2.07022   0.00000   0.00000   0.00000   0.00000   2.07022
   R26        2.07613   0.00000   0.00000   0.00000   0.00000   2.07613
   R27        2.39155  -0.00001   0.00002  -0.00002   0.00000   2.39156
   R28        2.54920   0.00000  -0.00003   0.00001  -0.00001   2.54919
   R29        4.44959   0.00001  -0.00041   0.00049   0.00008   4.44967
   R30        2.26946   0.00000   0.00029  -0.00016   0.00013   2.26959
   R31        2.91869   0.00000  -0.00001  -0.00001  -0.00002   2.91867
   R32        2.07137   0.00000   0.00000   0.00000   0.00000   2.07137
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07378   0.00000   0.00000   0.00000   0.00000   2.07378
   R35        2.84801   0.00000   0.00000   0.00000   0.00000   2.84801
   R36        2.07934   0.00000   0.00000   0.00000   0.00000   2.07935
   R37        2.08024   0.00000   0.00000   0.00000   0.00000   2.08024
   R38        2.62022  -0.00001   0.00000  -0.00001  -0.00001   2.62021
   R39        2.65602   0.00001  -0.00001   0.00002   0.00001   2.65602
   R40        2.65365   0.00000   0.00002   0.00000   0.00002   2.65367
   R41        2.03364   0.00000   0.00000   0.00000   0.00000   2.03364
   R42        2.59558  -0.00001   0.00000  -0.00001  -0.00001   2.59557
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91263
   R44        2.53219   0.00000   0.00000   0.00000   0.00001   2.53220
   R45        2.03587   0.00000   0.00000   0.00000   0.00000   2.03587
   R46        3.77714   0.00000   0.00004  -0.00003   0.00001   3.77716
   R47        2.91811   0.00000  -0.00001   0.00000   0.00000   2.91811
   R48        2.07276   0.00000   0.00000   0.00000   0.00000   2.07276
   R49        2.07222   0.00000   0.00000   0.00000   0.00000   2.07222
   R50        2.07077   0.00000   0.00000   0.00000   0.00000   2.07077
   R51        2.84452   0.00000   0.00000   0.00000   0.00001   2.84453
   R52        2.07826   0.00000   0.00000   0.00000   0.00000   2.07826
   R53        2.07863   0.00000   0.00000   0.00000   0.00000   2.07862
   R54        2.62128  -0.00001   0.00000   0.00000  -0.00001   2.62127
   R55        2.65042   0.00001   0.00000   0.00001   0.00001   2.65043
   R56        2.64638   0.00000   0.00001   0.00000   0.00001   2.64639
   R57        2.03314   0.00000   0.00000   0.00000   0.00000   2.03314
   R58        2.59809  -0.00001   0.00000  -0.00001  -0.00001   2.59808
   R59        1.91250   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52889   0.00000   0.00000   0.00000   0.00000   2.52889
   R61        2.03429   0.00000   0.00000   0.00000   0.00000   2.03429
   R62        3.71137   0.00000  -0.00003   0.00001  -0.00002   3.71134
   R63        1.85166   0.00000   0.00001  -0.00001   0.00000   1.85166
   R64        2.30422  -0.00002  -0.00035   0.00011  -0.00024   2.30399
   R65        3.61756   0.00000   0.00001   0.00000   0.00000   3.61756
   R66        2.38927   0.00000   0.00000   0.00000   0.00000   2.38927
   R67        2.59265   0.00000   0.00000   0.00000   0.00000   2.59265
   R68        2.87015   0.00000   0.00000   0.00000   0.00000   2.87015
   R69        4.77108   0.00000  -0.00009   0.00001  -0.00008   4.77100
   R70        2.76918   0.00000  -0.00001  -0.00001  -0.00001   2.76917
   R71        1.91382   0.00000   0.00000   0.00000   0.00000   1.91383
   R72        2.89751   0.00000   0.00000   0.00000   0.00000   2.89751
   R73        2.07339   0.00000   0.00000   0.00000   0.00000   2.07338
   R74        2.07014   0.00000   0.00000   0.00000   0.00000   2.07014
   R75        2.41877  -0.00001   0.00000   0.00000  -0.00001   2.41876
   R76        2.54798   0.00000  -0.00001   0.00000  -0.00001   2.54797
   R77        3.98548   0.00000  -0.00003  -0.00006  -0.00009   3.98539
   R78        1.91752   0.00000   0.00000   0.00000   0.00000   1.91752
   R79        2.78677   0.00000   0.00000  -0.00001   0.00000   2.78676
   R80        2.06886   0.00000   0.00000   0.00000   0.00000   2.06886
   R81        2.06251   0.00000   0.00000   0.00000   0.00000   2.06251
   R82        2.07105   0.00000   0.00000   0.00000   0.00000   2.07105
   R83        2.07199   0.00000   0.00000   0.00000   0.00001   2.07200
   R84        2.06887   0.00000  -0.00001  -0.00001  -0.00001   2.06886
   R85        2.06937   0.00000   0.00000   0.00000   0.00000   2.06937
    A1        1.92461   0.00000   0.00000   0.00000   0.00000   1.92461
    A2        1.93498   0.00000   0.00000   0.00000   0.00000   1.93499
    A3        1.95236   0.00000   0.00000  -0.00001  -0.00001   1.95236
    A4        1.88881   0.00000   0.00000   0.00000   0.00000   1.88881
    A5        1.87396   0.00000   0.00000   0.00001   0.00001   1.87397
    A6        1.88680   0.00000   0.00000   0.00000   0.00000   1.88680
    A7        1.98816   0.00000   0.00002   0.00000   0.00002   1.98818
    A8        1.90835   0.00000   0.00001   0.00001   0.00001   1.90836
    A9        1.90502   0.00000  -0.00001  -0.00001  -0.00002   1.90500
   A10        1.88204   0.00000  -0.00002   0.00001  -0.00001   1.88202
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   D89       -1.26374   0.00000   0.00021   0.00025   0.00046  -1.26329
   D90        3.11817   0.00000  -0.00003  -0.00002  -0.00005   3.11812
   D91        0.01475   0.00000  -0.00002  -0.00002  -0.00004   0.01471
   D92       -0.00584   0.00000  -0.00001  -0.00002  -0.00002  -0.00587
   D93       -3.10926   0.00000   0.00000  -0.00001  -0.00002  -3.10928
   D94       -3.11714   0.00000   0.00003   0.00004   0.00006  -3.11708
   D95       -0.01535   0.00000   0.00006   0.00000   0.00006  -0.01529
   D96        0.00923   0.00000   0.00001   0.00003   0.00004   0.00928
   D97        3.11102   0.00000   0.00004   0.00000   0.00004   3.11106
   D98        0.00033   0.00000   0.00000  -0.00001   0.00000   0.00033
   D99       -2.92190   0.00000   0.00019   0.00003   0.00022  -2.92168
   D100       3.10726   0.00000   0.00000  -0.00001  -0.00001   3.10725
   D101       0.18502   0.00000   0.00018   0.00003   0.00021   0.18524
   D102      -0.00947   0.00000  -0.00001  -0.00004  -0.00005  -0.00952
   D103       3.08000   0.00000   0.00003  -0.00003   0.00000   3.08000
   D104      -3.11123   0.00000  -0.00004   0.00000  -0.00005  -3.11128
   D105      -0.02176   0.00000   0.00000   0.00000   0.00000  -0.02176
   D106       0.00559   0.00000   0.00000   0.00003   0.00003   0.00563
   D107       2.92843   0.00000  -0.00018  -0.00001  -0.00019   2.92824
   D108      -3.08441   0.00000  -0.00004   0.00002  -0.00002  -3.08443
   D109      -0.16157   0.00000  -0.00022  -0.00002  -0.00024  -0.16181
   D110      -0.51019   0.00000   0.00003  -0.00003   0.00000  -0.51019
   D111      -2.07255   0.00000   0.00002   0.00002   0.00004  -2.07251
   D112       1.15823   0.00000  -0.00002  -0.00001  -0.00003   1.15820
   D113       2.76917   0.00000   0.00000  -0.00001   0.00000   2.76916
   D114       2.89045   0.00000   0.00025   0.00002   0.00026   2.89071
   D115       1.32809   0.00000   0.00024   0.00006   0.00030   1.32839
   D116      -1.72432   0.00000   0.00020   0.00004   0.00024  -1.72408
   D117      -0.11338   0.00000   0.00022   0.00004   0.00026  -0.11312
   D118      -1.05200   0.00000   0.00004   0.00002   0.00006  -1.05194
   D119       3.10616   0.00000   0.00003   0.00003   0.00006   3.10622
   D120       1.08301   0.00000   0.00003   0.00002   0.00005   1.08306
   D121       1.05573   0.00000   0.00003   0.00002   0.00004   1.05577
   D122      -1.06930   0.00000   0.00002   0.00002   0.00004  -1.06926
   D123      -3.09245   0.00000   0.00002   0.00001   0.00003  -3.09242
   D124      -3.13375   0.00000   0.00003   0.00002   0.00005  -3.13369
   D125       1.02442   0.00000   0.00003   0.00002   0.00005   1.02447
   D126      -0.99874   0.00000   0.00003   0.00002   0.00004  -0.99870
   D127       0.47852   0.00000   0.00028   0.00034   0.00062   0.47914
   D128      -2.66200   0.00000   0.00021   0.00034   0.00055  -2.66145
   D129       2.60151   0.00000   0.00029   0.00034   0.00063   2.60214
   D130      -0.53902   0.00000   0.00022   0.00035   0.00057  -0.53845
   D131      -1.64910   0.00000   0.00028   0.00034   0.00062  -1.64848
   D132       1.49356   0.00000   0.00021   0.00035   0.00055   1.49412
   D133      -3.13317   0.00000  -0.00006   0.00002  -0.00005  -3.13322
   D134      -0.00061   0.00000  -0.00002  -0.00004  -0.00006  -0.00068
   D135       0.00750   0.00000   0.00000   0.00001   0.00001   0.00751
   D136       3.14005   0.00000   0.00004  -0.00005  -0.00001   3.14005
   D137       3.13307   0.00000   0.00004   0.00003   0.00007   3.13315
   D138       0.01296   0.00000   0.00001  -0.00004  -0.00003   0.01293
   D139      -0.00770   0.00000  -0.00002   0.00004   0.00002  -0.00768
   D140      -3.12782   0.00000  -0.00005  -0.00003  -0.00008  -3.12790
   D141      -0.00459   0.00000   0.00001  -0.00005  -0.00004  -0.00463
   D142       3.05514   0.00000  -0.00019   0.00000  -0.00019   3.05495
   D143      -3.13795   0.00000  -0.00002   0.00000  -0.00002  -3.13797
   D144      -0.07821   0.00000  -0.00022   0.00005  -0.00018  -0.07839
   D145       0.00519   0.00000   0.00003  -0.00008  -0.00005   0.00514
   D146      -3.10932   0.00000  -0.00007  -0.00007  -0.00013  -3.10945
   D147       3.12532   0.00000   0.00006   0.00000   0.00005   3.12537
   D148       0.01081   0.00000  -0.00004   0.00001  -0.00003   0.01078
   D149      -0.00041   0.00000  -0.00002   0.00008   0.00006  -0.00036
   D150      -3.06557   0.00000   0.00017   0.00003   0.00020  -3.06537
   D151       3.11430   0.00000   0.00007   0.00007   0.00014   3.11443
   D152       0.04914   0.00000   0.00026   0.00002   0.00028   0.04942
   D153      -1.52590   0.00000  -0.00004  -0.00014  -0.00017  -1.52607
   D154       0.17106   0.00000  -0.00006  -0.00018  -0.00024   0.17082
   D155       1.65839   0.00000  -0.00009  -0.00018  -0.00026   1.65813
   D156      -3.12868   0.00000  -0.00010  -0.00014  -0.00023  -3.12891
   D157       1.52154   0.00000  -0.00027  -0.00008  -0.00035   1.52120
   D158      -3.06468   0.00000  -0.00029  -0.00012  -0.00041  -3.06510
   D159      -1.57736   0.00000  -0.00032  -0.00012  -0.00043  -1.57779
   D160      -0.08124   0.00000  -0.00033  -0.00008  -0.00041  -0.08164
   D161       0.00122   0.00000  -0.00015   0.00008  -0.00006   0.00115
   D162      -2.53007  -0.00001  -0.00007  -0.00002  -0.00009  -2.53016
   D163       1.74073   0.00000  -0.00016   0.00011  -0.00005   1.74068
   D164       0.04379   0.00001  -0.00014   0.00015   0.00001   0.04380
   D165      -1.45596   0.00000  -0.00011   0.00015   0.00004  -1.45593
   D166      -2.94886   0.00001  -0.00010   0.00011   0.00001  -2.94884
   D167      -0.62734   0.00000  -0.00002  -0.00004  -0.00006  -0.62740
   D168      -2.32428   0.00000   0.00000   0.00001   0.00001  -2.32427
   D169       2.45916   0.00000   0.00003   0.00000   0.00003   2.45919
   D170       0.96626   0.00000   0.00004  -0.00004   0.00000   0.96627
   D171       0.82669   0.00000   0.00017   0.00006   0.00023   0.82692
   D172      -2.33038   0.00000   0.00010   0.00011   0.00021  -2.33017
   D173       0.09042   0.00000  -0.00008  -0.00003  -0.00011   0.09030
   D174      -3.10514   0.00000  -0.00006   0.00005  -0.00001  -3.10514
   D175      -3.03645   0.00000  -0.00002  -0.00007  -0.00010  -3.03655
   D176       0.05118   0.00000   0.00000   0.00001   0.00001   0.05119
   D177      -1.15353   0.00000  -0.00036  -0.00057  -0.00093  -1.15446
   D178       0.89142   0.00000  -0.00035  -0.00056  -0.00091   0.89051
   D179       3.01822   0.00000  -0.00036  -0.00055  -0.00091   3.01730
   D180       1.97335   0.00000  -0.00042  -0.00053  -0.00095   1.97240
   D181      -2.26488   0.00000  -0.00041  -0.00052  -0.00093  -2.26581
   D182      -0.13809   0.00000  -0.00042  -0.00051  -0.00093  -0.13902
   D183       3.09751   0.00000  -0.00011  -0.00005  -0.00016   3.09734
   D184       1.41555   0.00000  -0.00012  -0.00006  -0.00018   1.41537
   D185      -1.63929   0.00000  -0.00010  -0.00007  -0.00017  -1.63946
   D186      -0.16670   0.00000  -0.00014  -0.00005  -0.00019  -0.16689
   D187      -1.53056   0.00000   0.00005  -0.00004   0.00001  -1.53055
   D188       0.49532   0.00000   0.00005  -0.00002   0.00003   0.49534
   D189       2.57613   0.00000   0.00005  -0.00002   0.00003   2.57616
   D190       1.66486   0.00000   0.00003  -0.00012  -0.00010   1.66476
   D191      -2.59245   0.00000   0.00002  -0.00010  -0.00008  -2.59253
   D192      -0.51163   0.00000   0.00002  -0.00010  -0.00008  -0.51171
   D193       0.87067   0.00000  -0.00003   0.00004   0.00001   0.87068
   D194      -2.31083   0.00000  -0.00005   0.00001  -0.00005  -2.31088
   D195      -1.20327   0.00000  -0.00002   0.00004   0.00002  -1.20325
   D196       1.89841   0.00000  -0.00005   0.00000  -0.00004   1.89837
   D197       3.02589   0.00000  -0.00003   0.00002  -0.00001   3.02589
   D198      -0.15561   0.00000  -0.00005  -0.00002  -0.00007  -0.15567
   D199       0.87668   0.00000   0.00000  -0.00006  -0.00005   0.87662
   D200      -2.22284   0.00000   0.00003  -0.00002   0.00001  -2.22283
   D201       0.00280   0.00000   0.00005  -0.00002   0.00003   0.00283
   D202      -2.93895   0.00000  -0.00002  -0.00001  -0.00003  -2.93898
   D203       3.10392   0.00000   0.00002  -0.00006  -0.00003   3.10388
   D204       0.16217   0.00000  -0.00004  -0.00005  -0.00009   0.16208
   D205       2.16636   0.00000  -0.00001   0.00006   0.00006   2.16642
   D206      -2.56719   0.00000   0.00001   0.00002   0.00003  -2.56716
   D207       0.49856   0.00000   0.00005   0.00004   0.00009   0.49865
   D208      -1.11809   0.00000   0.00003   0.00004   0.00007  -1.11802
   D209      -2.43746   0.00000   0.00006   0.00010   0.00017  -2.43729
   D210      -0.34405   0.00000   0.00006   0.00011   0.00016  -0.34388
   D211       1.72988   0.00000   0.00006   0.00009   0.00015   1.73003
   D212       0.90204   0.00000   0.00000   0.00012   0.00011   0.90216
   D213       2.99545   0.00000  -0.00001   0.00012   0.00011   2.99556
   D214      -1.21380   0.00000  -0.00001   0.00011   0.00010  -1.21370
         Item               Value     Threshold  Converged?
 Maximum Force            0.000017     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002738     0.001800     NO 
 RMS     Displacement     0.000391     0.001200     YES
 Predicted change in Energy=-1.656886D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.130105   -2.721515   -3.374263
      2          6           0       -3.383698   -1.373123   -3.550461
      3          6           0       -2.129654   -1.258110   -2.727254
      4          6           0       -1.724824   -0.344165   -1.763858
      5          7           0       -1.064985   -2.166184   -2.832064
      6          6           0       -0.076960   -1.783588   -1.952979
      7          7           0       -0.445516   -0.679973   -1.289974
      8          6           0       -5.233967   -0.761847   -0.114738
      9          6           0       -5.852139    0.287677    0.834154
     10          6           0       -5.154287    1.668302    0.740440
     11          6           0       -3.683716    1.555082    1.117774
     12          8           0       -3.311904    1.041590    2.213091
     13          8           0       -2.802167    1.986451    0.192290
     14          6           0       -2.249044   -3.815724    3.274729
     15          6           0       -0.824115   -3.584819    3.824030
     16          6           0       -0.046741   -2.545183    3.058389
     17          6           0       -0.245430   -1.929112    1.832210
     18          7           0        1.131855   -1.967406    3.560918
     19          6           0        1.595456   -1.037956    2.662176
     20          7           0        0.779438   -0.997599    1.600086
     21          6           0        4.645741   -4.046382   -1.286677
     22          6           0        5.121584   -2.652424   -1.750354
     23          6           0        4.095209   -1.581014   -1.496500
     24          6           0        3.087329   -1.464433   -0.550628
     25          7           0        3.998121   -0.413783   -2.268044
     26          6           0        2.959976    0.350983   -1.790984
     27          7           0        2.391314   -0.265391   -0.748118
     28          1           0       -5.046787   -2.729638   -3.975537
     29          1           0       -4.406537   -2.880510   -2.325986
     30          1           0       -3.517311   -3.573856   -3.698866
     31          1           0       -4.048563   -0.550506   -3.265612
     32          1           0       -3.148966   -1.226913   -4.615856
     33          1           0       -2.264956    0.503421   -1.371801
     34          1           0       -1.037077   -2.973209   -3.441155
     35          1           0        0.853729   -2.312753   -1.833787
     36          1           0       -4.178611   -0.939615    0.126263
     37          1           0       -5.296008   -0.428819   -1.160375
     38          1           0       -5.765908   -1.719226   -0.033926
     39          1           0       -6.918844    0.414043    0.602220
     40          1           0       -5.782286   -0.066865    1.870029
     41          1           0       -5.235176    2.083017   -0.270312
     42          1           0       -5.638160    2.365663    1.437984
     43          1           0       -2.835876   -2.890287    3.300854
     44          1           0       -2.767869   -4.568386    3.878725
     45          1           0       -2.222932   -4.178239    2.239269
     46          1           0       -0.894753   -3.274481    4.877336
     47          1           0       -0.273998   -4.538300    3.817579
     48          1           0       -1.049797   -2.060757    1.129521
     49          1           0        1.550585   -2.176216    4.458390
     50          1           0        2.451550   -0.399607    2.804553
     51          1           0        4.436036   -4.057858   -0.210116
     52          1           0        3.735656   -4.350766   -1.817306
     53          1           0        5.420341   -4.797017   -1.479878
     54          1           0        5.356482   -2.687886   -2.824158
     55          1           0        6.061116   -2.401407   -1.236366
     56          1           0        2.815527   -2.147103    0.235265
     57          1           0        4.583908   -0.181434   -3.059953
     58          1           0        2.632869    1.289213   -2.205202
     59          8           0       -0.672733    1.259607    1.061147
     60          1           0       -0.984378    0.866235    1.902726
     61          1           0       -1.698824    1.675698    0.550758
     62          6           0        3.083865    2.679192    1.331197
     63          8           0        2.489191    1.598245    1.607767
     64          7           0        2.406565    3.776262    0.862149
     65          6           0        0.945634    3.812394    0.753896
     66          6           0        0.420415    3.267203   -0.579488
     67          8           0        0.815544    2.135380   -1.027964
     68          7           0       -0.502997    4.011600   -1.220714
     69          1           0        0.510862    3.149180    1.512145
     70          1           0        0.598343    4.836244    0.930456
     71          1           0        2.930985    4.609368    0.624271
     72          1           0       -0.795462    4.883810   -0.792529
     73          6           0       -1.289744    3.532568   -2.372354
     74          1           0       -1.383740    4.330832   -3.115664
     75          1           0       -0.775808    2.677478   -2.814976
     76          1           0       -2.279407    3.214448   -2.025254
     77          6           0        4.582725    2.835699    1.520238
     78          1           0        4.816669    2.783914    2.590194
     79          1           0        5.096250    2.001667    1.031098
     80          1           0        4.972790    3.779287    1.124436
     81         27           0        0.790490    0.402113    0.173261
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009230      0.0743012      0.0675116
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.5496055715 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34247 LenP2D=  125260.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000033    0.000019    0.000007 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1899.44095866     A.U. after   12 cycles
            NFock= 12  Conv=0.34D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7604,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34247 LenP2D=  125260.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002004   -0.000001520    0.000000124
      3        6          -0.000001152   -0.000004751   -0.000000485
      4        6          -0.000002442    0.000000227    0.000000106
      5        7          -0.000000514    0.000000672   -0.000001863
      6        6           0.000000079   -0.000001499    0.000004016
      7        7           0.000006861    0.000005564   -0.000004930
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000467   -0.000007948   -0.000003073
     10        6          -0.000006657    0.000008889    0.000001336
     11        6           0.000013049   -0.000006340    0.000002744
     12        8          -0.000010060    0.000001916   -0.000001850
     13        8          -0.000009671    0.000002341   -0.000002577
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000670    0.000001553   -0.000002777
     16        6          -0.000011711    0.000000729    0.000011403
     17        6           0.000003795    0.000003720   -0.000004493
     18        7           0.000010482   -0.000006685   -0.000002985
     19        6           0.000002363    0.000007851   -0.000001384
     20        7          -0.000010712   -0.000001993    0.000001936
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000002781   -0.000001067    0.000001931
     23        6          -0.000004390    0.000007036   -0.000006618
     24        6           0.000008843   -0.000003116    0.000000957
     25        7          -0.000004525   -0.000008531    0.000001608
     26        6           0.000001832    0.000003320    0.000008675
     27        7          -0.000000894    0.000005333   -0.000002745
     28        1          -0.000000254   -0.000000481    0.000000116
     29        1           0.000000171   -0.000000271    0.000000709
     30        1           0.000000500   -0.000000791   -0.000000150
     31        1           0.000000019   -0.000000054    0.000000880
     32        1          -0.000000294    0.000001047    0.000000194
     33        1           0.000000795   -0.000000300   -0.000000878
     34        1           0.000000662    0.000000150   -0.000000433
     35        1          -0.000000331    0.000001041   -0.000000107
     36        1           0.000000210   -0.000000640   -0.000001521
     37        1          -0.000000149   -0.000000321   -0.000000748
     38        1           0.000000395   -0.000000552   -0.000000122
     39        1          -0.000000194    0.000001000   -0.000000168
     40        1          -0.000000175    0.000001513    0.000000534
     41        1           0.000000038   -0.000001138    0.000000425
     42        1           0.000001568   -0.000002166    0.000000334
     43        1          -0.000000814   -0.000000296    0.000000055
     44        1          -0.000000684   -0.000000289    0.000000134
     45        1          -0.000000001   -0.000000121    0.000000237
     46        1          -0.000000450   -0.000000674    0.000000390
     47        1           0.000000741   -0.000000493   -0.000000429
     48        1          -0.000000091   -0.000000162    0.000000053
     49        1          -0.000001817    0.000000151   -0.000000750
     50        1           0.000000689   -0.000001470    0.000000733
     51        1           0.000000043   -0.000000041   -0.000000051
     52        1           0.000000048   -0.000000057   -0.000000003
     53        1          -0.000000118    0.000000560   -0.000000284
     54        1           0.000000309   -0.000001129   -0.000000787
     55        1          -0.000000802    0.000000961   -0.000000498
     56        1          -0.000001641    0.000000976    0.000001709
     57        1           0.000001245    0.000000363   -0.000001176
     58        1          -0.000000345   -0.000000856   -0.000001387
     59        8          -0.000010630    0.000013793    0.000003516
     60        1           0.000007319   -0.000006470   -0.000000508
     61        1           0.000009628   -0.000001409   -0.000002388
     62        6          -0.000001331    0.000002254    0.000000516
     63        8           0.000005306   -0.000006283    0.000005016
     64        7           0.000001128   -0.000000961   -0.000001251
     65        6          -0.000001886    0.000001116   -0.000001593
     66        6           0.000002635    0.000009028    0.000000957
     67        8           0.000001637   -0.000007390   -0.000003084
     68        7          -0.000003056   -0.000003390    0.000003295
     69        1           0.000000954   -0.000002100   -0.000000267
     70        1          -0.000000744    0.000000266    0.000000232
     71        1           0.000000357    0.000000321   -0.000000065
     72        1           0.000000406    0.000000324   -0.000000091
     73        6           0.000003781   -0.000000882   -0.000002621
     74        1          -0.000000888    0.000000055   -0.000000002
     75        1          -0.000000317    0.000000202    0.000000238
     76        1          -0.000001080    0.000000806    0.000000193
     77        6           0.000002215   -0.000000002   -0.000001533
     78        1           0.000000124   -0.000000762   -0.000000376
     79        1          -0.000000873    0.000000153   -0.000000529
     80        1          -0.000000247    0.000000064    0.000000678
     81       27          -0.000005522   -0.000006809    0.000000142
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013793 RMS     0.000003448

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000008934 RMS     0.000001538
 Search for a local minimum.
 Step number  39 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35   36   37   38
                                                     39
 DE= -3.87D-08 DEPred=-1.66D-08 R= 2.34D+00
 Trust test= 2.34D+00 RLast= 3.32D-03 DXMaxT set to 3.18D-01
 ITU=  0  0  0  0  0 -1  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00064   0.00122   0.00180   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00230   0.00269   0.00294   0.00357
     Eigenvalues ---    0.00393   0.00438   0.00491   0.00539   0.00655
     Eigenvalues ---    0.00786   0.00860   0.01069   0.01153   0.01273
     Eigenvalues ---    0.01346   0.01352   0.01442   0.01460   0.01661
     Eigenvalues ---    0.01729   0.01789   0.01840   0.01867   0.01904
     Eigenvalues ---    0.01954   0.01974   0.01982   0.02086   0.02137
     Eigenvalues ---    0.02186   0.02267   0.02278   0.02309   0.02368
     Eigenvalues ---    0.02444   0.02606   0.02659   0.02920   0.03035
     Eigenvalues ---    0.03561   0.03700   0.03918   0.03949   0.04034
     Eigenvalues ---    0.04130   0.04312   0.04424   0.04492   0.04769
     Eigenvalues ---    0.05020   0.05182   0.05297   0.05351   0.05368
     Eigenvalues ---    0.05380   0.05395   0.05415   0.05427   0.05481
     Eigenvalues ---    0.05484   0.05508   0.05510   0.05536   0.05768
     Eigenvalues ---    0.05914   0.06305   0.06886   0.06939   0.06984
     Eigenvalues ---    0.07163   0.07462   0.07515   0.07710   0.07938
     Eigenvalues ---    0.08148   0.08342   0.08458   0.09062   0.09235
     Eigenvalues ---    0.09384   0.09524   0.09553   0.09662   0.10086
     Eigenvalues ---    0.10458   0.10684   0.11597   0.12241   0.12565
     Eigenvalues ---    0.12684   0.12830   0.12978   0.13034   0.13496
     Eigenvalues ---    0.14873   0.15452   0.15810   0.15871   0.15954
     Eigenvalues ---    0.15971   0.15982   0.15985   0.15990   0.15993
     Eigenvalues ---    0.15994   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16003   0.16006   0.16010   0.16011   0.16022
     Eigenvalues ---    0.16031   0.16052   0.16062   0.16084   0.16202
     Eigenvalues ---    0.16304   0.16578   0.17293   0.20238   0.20583
     Eigenvalues ---    0.20843   0.21351   0.21821   0.22182   0.22461
     Eigenvalues ---    0.22652   0.22832   0.22962   0.23132   0.23491
     Eigenvalues ---    0.23606   0.23927   0.24321   0.24416   0.24646
     Eigenvalues ---    0.24925   0.25013   0.25796   0.26876   0.27270
     Eigenvalues ---    0.27739   0.27992   0.28043   0.28186   0.28227
     Eigenvalues ---    0.29486   0.30429   0.31000   0.31448   0.31607
     Eigenvalues ---    0.31749   0.33595   0.33629   0.33642   0.33686
     Eigenvalues ---    0.33694   0.33758   0.33759   0.33771   0.33803
     Eigenvalues ---    0.33864   0.33980   0.33983   0.34024   0.34031
     Eigenvalues ---    0.34043   0.34059   0.34081   0.34093   0.34102
     Eigenvalues ---    0.34126   0.34165   0.34173   0.34176   0.34216
     Eigenvalues ---    0.34234   0.34246   0.34257   0.34286   0.34314
     Eigenvalues ---    0.34603   0.35124   0.35586   0.36046   0.36302
     Eigenvalues ---    0.36314   0.36337   0.36365   0.36380   0.39173
     Eigenvalues ---    0.39524   0.39784   0.42475   0.42609   0.42732
     Eigenvalues ---    0.45100   0.45162   0.45232   0.45493   0.45594
     Eigenvalues ---    0.45608   0.45623   0.45706   0.48697   0.48779
     Eigenvalues ---    0.49037   0.49101   0.49271   0.54843   0.55009
     Eigenvalues ---    0.55435   0.55648   0.56170   0.71365   0.71637
     Eigenvalues ---    0.750121000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-2.96847666D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41569   -0.26416   -0.29953    0.10984    0.03816
 Iteration  1 RMS(Cart)=  0.00036812 RMS(Int)=  0.00000007
 Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00000   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00000   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00000   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00000   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00000   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00000   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00000   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00000   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00000   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93141   0.00000   0.00001   0.00000   0.00001   2.93142
    R2        2.07173   0.00000   0.00000   0.00000   0.00000   2.07173
    R3        2.07059   0.00000   0.00000   0.00000   0.00000   2.07059
    R4        2.07644   0.00000   0.00000   0.00000   0.00000   2.07643
    R5        2.84309   0.00000   0.00000   0.00000   0.00000   2.84309
    R6        2.06999   0.00000   0.00000   0.00000   0.00000   2.06999
    R7        2.08002   0.00000   0.00000   0.00000   0.00000   2.08002
    R8        2.62346   0.00000   0.00001   0.00000   0.00000   2.62347
    R9        2.65175   0.00000  -0.00001   0.00000   0.00000   2.65175
   R10        2.65502   0.00000   0.00000   0.00000   0.00000   2.65503
   R11        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R12        2.60163   0.00000   0.00000   0.00000   0.00000   2.60163
   R13        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   R14        2.53066   0.00000   0.00000   0.00000   0.00000   2.53066
   R15        2.03565   0.00000   0.00000   0.00000   0.00000   2.03565
   R16        4.15726   0.00000  -0.00004   0.00000  -0.00004   4.15721
   R17        2.91780   0.00000   0.00000   0.00001   0.00001   2.91781
   R18        2.07307   0.00000   0.00000   0.00000   0.00000   2.07307
   R19        2.07708   0.00000   0.00000   0.00000   0.00000   2.07708
   R20        2.07532   0.00000   0.00000   0.00000   0.00000   2.07532
   R21        2.92871   0.00000  -0.00002  -0.00001  -0.00002   2.92869
   R22        2.07665   0.00000   0.00000   0.00000   0.00000   2.07665
   R23        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R24        2.87697   0.00000   0.00001   0.00000   0.00001   2.87698
   R25        2.07022   0.00000   0.00000   0.00000   0.00000   2.07023
   R26        2.07613   0.00000   0.00000   0.00000   0.00000   2.07613
   R27        2.39156   0.00000   0.00001  -0.00002  -0.00001   2.39155
   R28        2.54919  -0.00001  -0.00002   0.00001  -0.00001   2.54918
   R29        4.44967   0.00001  -0.00008   0.00059   0.00051   4.45018
   R30        2.26959   0.00000   0.00017  -0.00018  -0.00002   2.26957
   R31        2.91867   0.00000  -0.00001   0.00000  -0.00001   2.91866
   R32        2.07137   0.00000   0.00000   0.00000   0.00000   2.07138
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R34        2.07378   0.00000   0.00000   0.00000   0.00000   2.07378
   R35        2.84801   0.00000   0.00000   0.00000   0.00000   2.84801
   R36        2.07935   0.00000   0.00000   0.00000   0.00000   2.07935
   R37        2.08024   0.00000   0.00000   0.00000   0.00000   2.08024
   R38        2.62021  -0.00001  -0.00001   0.00000  -0.00001   2.62020
   R39        2.65602   0.00001   0.00001   0.00001   0.00002   2.65605
   R40        2.65367   0.00000   0.00001   0.00000   0.00001   2.65368
   R41        2.03364   0.00000   0.00000   0.00000   0.00000   2.03364
   R42        2.59557   0.00000  -0.00001   0.00000  -0.00001   2.59555
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91263
   R44        2.53220   0.00000   0.00001   0.00000   0.00001   2.53221
   R45        2.03587   0.00000   0.00000   0.00000   0.00000   2.03588
   R46        3.77716   0.00000   0.00001   0.00000   0.00001   3.77717
   R47        2.91811   0.00000   0.00000   0.00001   0.00000   2.91811
   R48        2.07276   0.00000   0.00000   0.00000   0.00000   2.07276
   R49        2.07222   0.00000   0.00000   0.00000   0.00000   2.07222
   R50        2.07077   0.00000   0.00000   0.00000   0.00000   2.07077
   R51        2.84453   0.00000   0.00000   0.00000   0.00001   2.84453
   R52        2.07826   0.00000   0.00000   0.00000   0.00000   2.07826
   R53        2.07862   0.00000   0.00000   0.00000   0.00000   2.07862
   R54        2.62127   0.00000  -0.00001   0.00000  -0.00001   2.62126
   R55        2.65043   0.00001   0.00001   0.00000   0.00002   2.65044
   R56        2.64639   0.00000   0.00001   0.00000   0.00001   2.64640
   R57        2.03314   0.00000   0.00000   0.00000   0.00000   2.03314
   R58        2.59808   0.00000  -0.00001   0.00000  -0.00001   2.59807
   R59        1.91250   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52889   0.00000   0.00000   0.00000   0.00001   2.52890
   R61        2.03429   0.00000   0.00000   0.00000   0.00000   2.03429
   R62        3.71134   0.00000   0.00000   0.00002   0.00001   3.71136
   R63        1.85166   0.00000   0.00000  -0.00001  -0.00001   1.85165
   R64        2.30399   0.00000  -0.00020   0.00017  -0.00003   2.30396
   R65        3.61756   0.00000  -0.00001   0.00000  -0.00001   3.61755
   R66        2.38927   0.00000   0.00000   0.00000   0.00000   2.38927
   R67        2.59265   0.00000   0.00000   0.00000   0.00000   2.59265
   R68        2.87015   0.00000   0.00000   0.00000   0.00001   2.87016
   R69        4.77100   0.00000   0.00012   0.00000   0.00011   4.77111
   R70        2.76917   0.00000  -0.00001   0.00000   0.00000   2.76917
   R71        1.91383   0.00000   0.00000   0.00000   0.00000   1.91383
   R72        2.89751   0.00000   0.00000   0.00000   0.00001   2.89752
   R73        2.07338   0.00000   0.00000   0.00000  -0.00001   2.07338
   R74        2.07014   0.00000   0.00000   0.00000   0.00000   2.07014
   R75        2.41876   0.00000  -0.00001   0.00000  -0.00001   2.41875
   R76        2.54797   0.00000   0.00000   0.00000   0.00000   2.54797
   R77        3.98539   0.00000   0.00000   0.00001   0.00001   3.98540
   R78        1.91752   0.00000   0.00000   0.00000   0.00000   1.91752
   R79        2.78676   0.00000   0.00000  -0.00001  -0.00001   2.78676
   R80        2.06886   0.00000   0.00000   0.00000   0.00000   2.06886
   R81        2.06251   0.00000   0.00000   0.00000   0.00000   2.06251
   R82        2.07105   0.00000   0.00000   0.00000   0.00000   2.07105
   R83        2.07200   0.00000   0.00000   0.00000   0.00001   2.07201
   R84        2.06886   0.00000   0.00000  -0.00001  -0.00001   2.06885
   R85        2.06937   0.00000   0.00000   0.00000   0.00000   2.06938
    A1        1.92461   0.00000   0.00000   0.00000   0.00000   1.92460
    A2        1.93499   0.00000   0.00000   0.00000   0.00000   1.93499
    A3        1.95236   0.00000  -0.00001  -0.00001  -0.00001   1.95234
    A4        1.88881   0.00000   0.00000   0.00000   0.00000   1.88882
    A5        1.87397   0.00000   0.00001   0.00000   0.00001   1.87398
    A6        1.88680   0.00000   0.00000   0.00000   0.00000   1.88680
    A7        1.98818   0.00000   0.00001  -0.00001   0.00000   1.98818
    A8        1.90836   0.00000   0.00001   0.00000   0.00001   1.90837
    A9        1.90500   0.00000  -0.00001   0.00000  -0.00002   1.90498
   A10        1.88202   0.00000   0.00000   0.00001   0.00000   1.88203
   A11        1.91952   0.00000   0.00000   0.00000   0.00000   1.91952
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   D92       -0.00587   0.00000  -0.00001  -0.00001  -0.00002  -0.00589
   D93       -3.10928   0.00000   0.00000   0.00000   0.00001  -3.10927
   D94       -3.11708   0.00000   0.00001  -0.00002  -0.00001  -3.11709
   D95       -0.01529   0.00000   0.00001   0.00002   0.00002  -0.01527
   D96        0.00928   0.00000   0.00001  -0.00004  -0.00003   0.00924
   D97        3.11106   0.00000   0.00001  -0.00001   0.00000   3.11106
   D98        0.00033   0.00000   0.00001   0.00006   0.00007   0.00040
   D99       -2.92168   0.00000   0.00010   0.00002   0.00012  -2.92156
   D100       3.10725   0.00000   0.00000   0.00005   0.00004   3.10729
   D101       0.18524   0.00000   0.00008   0.00001   0.00009   0.18533
   D102      -0.00952   0.00000   0.00000   0.00008   0.00008  -0.00944
   D103       3.08000   0.00000   0.00001   0.00002   0.00002   3.08002
   D104      -3.11128   0.00000   0.00000   0.00005   0.00005  -3.11123
   D105      -0.02176   0.00000   0.00001  -0.00001  -0.00001  -0.02176
   D106       0.00563   0.00000  -0.00001  -0.00008  -0.00009   0.00554
   D107       2.92824   0.00000  -0.00009  -0.00005  -0.00014   2.92810
   D108      -3.08443   0.00000  -0.00001  -0.00002  -0.00004  -3.08446
   D109      -0.16181   0.00000  -0.00009   0.00001  -0.00008  -0.16189
   D110      -0.51019   0.00000   0.00002  -0.00003  -0.00001  -0.51020
   D111      -2.07251   0.00000   0.00003   0.00000   0.00003  -2.07248
   D112       1.15820   0.00000   0.00001  -0.00002  -0.00001   1.15819
   D113       2.76916   0.00000   0.00003  -0.00002   0.00002   2.76918
   D114       2.89071   0.00000   0.00011  -0.00007   0.00005   2.89076
   D115       1.32839   0.00000   0.00013  -0.00004   0.00009   1.32848
   D116      -1.72408   0.00000   0.00010  -0.00006   0.00005  -1.72403
   D117      -0.11312   0.00000   0.00013  -0.00006   0.00008  -0.11304
   D118      -1.05194   0.00000   0.00003   0.00001   0.00004  -1.05190
   D119       3.10622   0.00000   0.00003   0.00001   0.00004   3.10627
   D120       1.08306   0.00000   0.00003   0.00001   0.00004   1.08310
   D121       1.05577   0.00000   0.00002   0.00000   0.00003   1.05580
   D122      -1.06926   0.00000   0.00002   0.00001   0.00003  -1.06923
   D123      -3.09242   0.00000   0.00002   0.00001   0.00002  -3.09239
   D124      -3.13369   0.00000   0.00003   0.00001   0.00004  -3.13366
   D125       1.02447   0.00000   0.00003   0.00001   0.00004   1.02451
   D126      -0.99870   0.00000   0.00002   0.00001   0.00003  -0.99866
   D127       0.47914   0.00000   0.00022   0.00027   0.00049   0.47963
   D128      -2.66145   0.00000   0.00019   0.00027   0.00046  -2.66099
   D129       2.60214   0.00000   0.00023   0.00027   0.00050   2.60264
   D130      -0.53845   0.00000   0.00020   0.00027   0.00047  -0.53798
   D131      -1.64848   0.00000   0.00022   0.00027   0.00050  -1.64798
   D132       1.49412   0.00000   0.00020   0.00027   0.00047   1.49458
   D133      -3.13322   0.00000  -0.00001  -0.00002  -0.00003  -3.13325
   D134      -0.00068   0.00000  -0.00004  -0.00002  -0.00006  -0.00074
   D135       0.00751   0.00000   0.00001  -0.00002  -0.00001   0.00750
   D136       3.14005   0.00000  -0.00001  -0.00002  -0.00003   3.14001
   D137       3.13315   0.00000   0.00003  -0.00005  -0.00002   3.13312
   D138       0.01293   0.00000  -0.00004  -0.00002  -0.00005   0.01287
   D139      -0.00768   0.00000   0.00001  -0.00006  -0.00005  -0.00773
   D140      -3.12790   0.00000  -0.00006  -0.00002  -0.00008  -3.12797
   D141      -0.00463   0.00000  -0.00003   0.00009   0.00006  -0.00457
   D142       3.05495   0.00000  -0.00011   0.00006  -0.00006   3.05490
   D143      -3.13797   0.00000  -0.00001   0.00009   0.00008  -3.13789
   D144      -0.07839   0.00000  -0.00009   0.00005  -0.00003  -0.07842
   D145       0.00514   0.00000  -0.00003   0.00012   0.00009   0.00523
   D146      -3.10945   0.00000  -0.00009   0.00002  -0.00007  -3.10952
   D147       3.12537   0.00000   0.00004   0.00008   0.00012   3.12549
   D148       0.01078   0.00000  -0.00002  -0.00002  -0.00004   0.01074
   D149      -0.00036   0.00000   0.00004  -0.00013  -0.00009  -0.00045
   D150      -3.06537   0.00000   0.00011  -0.00009   0.00002  -3.06535
   D151       3.11443   0.00000   0.00010  -0.00003   0.00006   3.11450
   D152       0.04942   0.00000   0.00017   0.00000   0.00017   0.04959
   D153      -1.52607   0.00000  -0.00008  -0.00002  -0.00010  -1.52617
   D154       0.17082   0.00000  -0.00011  -0.00005  -0.00015   0.17067
   D155       1.65813   0.00000  -0.00012  -0.00002  -0.00014   1.65799
   D156      -3.12891   0.00000  -0.00014  -0.00003  -0.00017  -3.12908
   D157       1.52120   0.00000  -0.00017  -0.00006  -0.00023   1.52096
   D158      -3.06510   0.00000  -0.00020  -0.00009  -0.00029  -3.06538
   D159      -1.57779   0.00000  -0.00021  -0.00007  -0.00027  -1.57807
   D160      -0.08164   0.00000  -0.00023  -0.00007  -0.00030  -0.08194
   D161       0.00115   0.00000   0.00002   0.00003   0.00005   0.00120
   D162      -2.53016   0.00000   0.00001  -0.00009  -0.00009  -2.53025
   D163       1.74068   0.00000  -0.00001   0.00015   0.00014   1.74082
   D164       0.04380   0.00000   0.00001   0.00018   0.00019   0.04399
   D165      -1.45593   0.00000   0.00002   0.00016   0.00018  -1.45575
   D166      -2.94884   0.00000   0.00005   0.00016   0.00021  -2.94863
   D167      -0.62740   0.00000  -0.00002  -0.00001  -0.00002  -0.62742
   D168      -2.32427   0.00000   0.00000   0.00003   0.00003  -2.32424
   D169       2.45919   0.00000   0.00001   0.00000   0.00002   2.45920
   D170       0.96627   0.00000   0.00004   0.00001   0.00005   0.96632
   D171       0.82692   0.00000   0.00011   0.00008   0.00019   0.82711
   D172      -2.33017   0.00000   0.00010   0.00003   0.00013  -2.33004
   D173       0.09030   0.00000  -0.00008  -0.00003  -0.00010   0.09020
   D174      -3.10514   0.00000  -0.00002   0.00001  -0.00001  -3.10515
   D175      -3.03655   0.00000  -0.00006   0.00002  -0.00004  -3.03659
   D176       0.05119   0.00000  -0.00001   0.00006   0.00006   0.05125
   D177      -1.15446   0.00000  -0.00029  -0.00038  -0.00067  -1.15513
   D178       0.89051   0.00000  -0.00028  -0.00037  -0.00065   0.88986
   D179       3.01730   0.00000  -0.00028  -0.00037  -0.00066   3.01665
   D180       1.97240   0.00000  -0.00030  -0.00043  -0.00073   1.97167
   D181      -2.26581   0.00000  -0.00029  -0.00042  -0.00071  -2.26652
   D182      -0.13902   0.00000  -0.00030  -0.00042  -0.00072  -0.13974
   D183       3.09734   0.00000  -0.00005  -0.00007  -0.00012   3.09722
   D184       1.41537   0.00000  -0.00007  -0.00007  -0.00014   1.41523
   D185      -1.63946   0.00000  -0.00006  -0.00008  -0.00013  -1.63960
   D186      -0.16689   0.00000  -0.00007  -0.00007  -0.00014  -0.16703
   D187      -1.53055   0.00000   0.00001   0.00001   0.00002  -1.53053
   D188       0.49534   0.00000   0.00002   0.00001   0.00003   0.49537
   D189       2.57616   0.00000   0.00002   0.00001   0.00003   2.57619
   D190       1.66476   0.00000  -0.00004  -0.00003  -0.00007   1.66469
   D191      -2.59253   0.00000  -0.00003  -0.00003  -0.00006  -2.59259
   D192      -0.51171   0.00000  -0.00003  -0.00003  -0.00006  -0.51178
   D193       0.87068   0.00000   0.00000  -0.00005  -0.00005   0.87063
   D194      -2.31088   0.00000  -0.00001  -0.00001  -0.00002  -2.31090
   D195      -1.20325   0.00000   0.00000  -0.00005  -0.00005  -1.20330
   D196       1.89837   0.00000  -0.00001   0.00000  -0.00002   1.89836
   D197       3.02589   0.00000  -0.00001  -0.00005  -0.00006   3.02582
   D198      -0.15567   0.00000  -0.00002  -0.00001  -0.00003  -0.15570
   D199       0.87662   0.00000   0.00003   0.00005   0.00008   0.87670
   D200      -2.22283   0.00000   0.00004   0.00001   0.00004  -2.22279
   D201       0.00283   0.00000   0.00001  -0.00004  -0.00003   0.00280
   D202      -2.93898   0.00000  -0.00002  -0.00003  -0.00006  -2.93903
   D203       3.10388   0.00000   0.00000   0.00000   0.00000   3.10389
   D204       0.16208   0.00000  -0.00003   0.00001  -0.00002   0.16206
   D205       2.16642   0.00000   0.00001   0.00001   0.00002   2.16644
   D206      -2.56716   0.00000   0.00000  -0.00001  -0.00002  -2.56718
   D207       0.49865   0.00000   0.00002   0.00000   0.00002   0.49868
   D208      -1.11802   0.00000  -0.00001   0.00000   0.00000  -1.11802
   D209      -2.43729   0.00000  -0.00003   0.00010   0.00007  -2.43722
   D210      -0.34388   0.00000  -0.00003   0.00010   0.00007  -0.34381
   D211       1.73003   0.00000  -0.00004   0.00010   0.00006   1.73010
   D212       0.90216   0.00000  -0.00006   0.00011   0.00004   0.90220
   D213       2.99556   0.00000  -0.00007   0.00011   0.00004   2.99561
   D214      -1.21370   0.00000  -0.00007   0.00010   0.00004  -1.21367
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002351     0.001800     NO 
 RMS     Displacement     0.000368     0.001200     YES
 Predicted change in Energy=-9.657885D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.129986   -2.721425   -3.374382
      2          6           0       -3.383422   -1.373121   -3.550631
      3          6           0       -2.129440   -1.258161   -2.727322
      4          6           0       -1.724653   -0.344243   -1.763881
      5          7           0       -1.064809   -2.166289   -2.832034
      6          6           0       -0.076826   -1.783732   -1.952882
      7          7           0       -0.445396   -0.680111   -1.289898
      8          6           0       -5.233880   -0.761958   -0.114747
      9          6           0       -5.852245    0.287655    0.833928
     10          6           0       -5.154403    1.668268    0.740140
     11          6           0       -3.683867    1.555106    1.117663
     12          8           0       -3.312180    1.041714    2.213063
     13          8           0       -2.802236    1.986359    0.192208
     14          6           0       -2.248977   -3.816033    3.274559
     15          6           0       -0.824312   -3.584564    3.824286
     16          6           0       -0.046911   -2.545022    3.058544
     17          6           0       -0.245476   -1.929111    1.832273
     18          7           0        1.131618   -1.967142    3.561144
     19          6           0        1.595315   -1.037822    2.662327
     20          7           0        0.779377   -0.997568    1.600166
     21          6           0        4.645846   -4.046397   -1.286804
     22          6           0        5.121749   -2.652337   -1.750117
     23          6           0        4.095269   -1.581006   -1.496336
     24          6           0        3.087461   -1.464351   -0.550406
     25          7           0        3.998022   -0.413904   -2.268070
     26          6           0        2.959820    0.350825   -1.791093
     27          7           0        2.391336   -0.265390   -0.748032
     28          1           0       -5.046603   -2.729512   -3.975755
     29          1           0       -4.406544   -2.880293   -2.326119
     30          1           0       -3.517231   -3.573849   -3.698836
     31          1           0       -4.048225   -0.550403   -3.265928
     32          1           0       -3.148578   -1.227049   -4.616021
     33          1           0       -2.264774    0.503369   -1.371860
     34          1           0       -1.036891   -2.973328   -3.441104
     35          1           0        0.853825   -2.312948   -1.833608
     36          1           0       -4.178564   -0.939669    0.126475
     37          1           0       -5.295731   -0.429032   -1.160427
     38          1           0       -5.765806   -1.719345   -0.033940
     39          1           0       -6.918918    0.413957    0.601813
     40          1           0       -5.782544   -0.066773    1.869852
     41          1           0       -5.235162    2.082860   -0.270675
     42          1           0       -5.638352    2.365735    1.437527
     43          1           0       -2.836061   -2.890738    3.300134
     44          1           0       -2.767834   -4.568602    3.878644
     45          1           0       -2.222400   -4.178918    2.239240
     46          1           0       -0.895407   -3.273839    4.877447
     47          1           0       -0.273944   -4.537905    3.818393
     48          1           0       -1.049759   -2.060858    1.129507
     49          1           0        1.550245   -2.175832    4.458692
     50          1           0        2.451390   -0.399446    2.804704
     51          1           0        4.435831   -4.058056   -0.210305
     52          1           0        3.735921   -4.350738   -1.817735
     53          1           0        5.420532   -4.796970   -1.479902
     54          1           0        5.356918   -2.687590   -2.823867
     55          1           0        6.061139   -2.401373   -1.235845
     56          1           0        2.815753   -2.146920    0.235607
     57          1           0        4.583771   -0.181615   -3.060024
     58          1           0        2.632628    1.288983   -2.205410
     59          8           0       -0.672816    1.259573    1.061097
     60          1           0       -0.984380    0.866295    1.902744
     61          1           0       -1.698915    1.675614    0.550719
     62          6           0        3.083863    2.679230    1.331144
     63          8           0        2.489155    1.598345    1.607870
     64          7           0        2.406580    3.776304    0.862083
     65          6           0        0.945648    3.812469    0.753880
     66          6           0        0.420411    3.267211   -0.579474
     67          8           0        0.815566    2.135389   -1.027916
     68          7           0       -0.503012    4.011573   -1.220724
     69          1           0        0.510887    3.149317    1.512184
     70          1           0        0.598380    4.836336    0.930386
     71          1           0        2.931024    4.609360    0.624082
     72          1           0       -0.795495    4.883789   -0.792564
     73          6           0       -1.289720    3.532503   -2.372369
     74          1           0       -1.383675    4.330729   -3.115726
     75          1           0       -0.775783    2.677380   -2.814927
     76          1           0       -2.279404    3.214411   -2.025300
     77          6           0        4.582744    2.835699    1.520077
     78          1           0        4.816688    2.784712    2.590074
     79          1           0        5.096158    2.001234    1.031569
     80          1           0        4.972913    3.778943    1.123554
     81         27           0        0.790481    0.402116    0.173306
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009221      0.0743004      0.0675115
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   150 alpha electrons      149 beta electrons
       nuclear repulsion energy      5176.5354840722 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34247 LenP2D=  125261.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.39D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Co_re_ligand_colIII_flipped_6_6.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000011    0.000015   -0.000004 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1899.44095864     A.U. after   11 cycles
            NFock= 11  Conv=0.48D-08     -V/T= 2.0371
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7604 S= 0.5052
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7604,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34247 LenP2D=  125261.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001471    0.000000660    0.000001347
      3        6          -0.000003537   -0.000004024   -0.000004382
      4        6          -0.000000050    0.000000884    0.000002470
      5        7           0.000003242    0.000001579    0.000000887
      6        6          -0.000003775    0.000000585    0.000000626
      7        7           0.000004092   -0.000001681   -0.000002648
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000610   -0.000002114   -0.000001573
     10        6          -0.000002992   -0.000000394   -0.000000715
     11        6           0.000007995   -0.000000610    0.000008104
     12        8          -0.000005718   -0.000000439   -0.000003229
     13        8          -0.000009036   -0.000000593   -0.000001012
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000272    0.000000504   -0.000000074
     16        6          -0.000003537    0.000001130    0.000000172
     17        6           0.000001686   -0.000004064   -0.000003016
     18        7           0.000008390    0.000001252    0.000002260
     19        6          -0.000005041   -0.000001912   -0.000002482
     20        7          -0.000002531    0.000005420    0.000002839
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000001311   -0.000000962   -0.000000277
     23        6           0.000002954   -0.000000731   -0.000000158
     24        6           0.000004488   -0.000005899   -0.000003094
     25        7          -0.000006513   -0.000000338    0.000003941
     26        6           0.000009086   -0.000004197   -0.000006493
     27        7          -0.000006790    0.000009472    0.000005361
     28        1          -0.000000253   -0.000000005    0.000000310
     29        1           0.000000075   -0.000000232    0.000000464
     30        1          -0.000000039    0.000000047    0.000000275
     31        1          -0.000000444    0.000000233    0.000000257
     32        1           0.000000165   -0.000000065   -0.000000325
     33        1           0.000000105    0.000000785   -0.000000427
     34        1           0.000000195   -0.000000507    0.000000545
     35        1          -0.000000565    0.000000260    0.000000103
     36        1          -0.000000399   -0.000000577   -0.000000706
     37        1          -0.000000075   -0.000000102   -0.000000631
     38        1          -0.000000186   -0.000000751   -0.000000570
     39        1          -0.000000166    0.000000162    0.000000229
     40        1           0.000000148    0.000000421    0.000000212
     41        1          -0.000000355   -0.000000077   -0.000000123
     42        1          -0.000000007    0.000000096   -0.000000028
     43        1          -0.000000198    0.000000054   -0.000000370
     44        1          -0.000000408   -0.000000166    0.000000122
     45        1           0.000000178    0.000000194    0.000000023
     46        1          -0.000000718   -0.000000146    0.000000223
     47        1           0.000000204   -0.000000334   -0.000000729
     48        1          -0.000000413   -0.000000192   -0.000000418
     49        1          -0.000000737    0.000000793   -0.000000112
     50        1          -0.000000423   -0.000001563   -0.000000421
     51        1           0.000000483   -0.000000144    0.000000030
     52        1           0.000000371   -0.000000414    0.000000116
     53        1           0.000000215   -0.000000045   -0.000000094
     54        1           0.000000491   -0.000000245   -0.000000509
     55        1          -0.000000363    0.000000988   -0.000000279
     56        1          -0.000000646    0.000001118    0.000000572
     57        1          -0.000000103    0.000001054    0.000000628
     58        1          -0.000001347    0.000000405   -0.000000052
     59        8          -0.000005293    0.000011715    0.000001006
     60        1           0.000006322   -0.000004128   -0.000002347
     61        1           0.000006904   -0.000003318   -0.000002019
     62        6           0.000001330    0.000001417   -0.000004169
     63        8           0.000004162   -0.000004072    0.000007170
     64        7           0.000001121   -0.000001492    0.000000050
     65        6          -0.000001869    0.000001614    0.000000410
     66        6           0.000000710    0.000006091   -0.000001177
     67        8           0.000002025   -0.000002425   -0.000000994
     68        7          -0.000001746   -0.000003539    0.000001895
     69        1           0.000000351   -0.000000855   -0.000000343
     70        1          -0.000000344    0.000000228    0.000000286
     71        1          -0.000000127    0.000000118    0.000000154
     72        1          -0.000000052   -0.000000119    0.000000071
     73        6           0.000001661    0.000000282   -0.000000940
     74        1          -0.000000653   -0.000000055   -0.000000379
     75        1          -0.000000121   -0.000000292    0.000000454
     76        1          -0.000000888    0.000000497   -0.000000392
     77        6           0.000000756    0.000000173   -0.000000774
     78        1          -0.000000125   -0.000000389   -0.000000098
     79        1          -0.000000229    0.000000079   -0.000000465
     80        1          -0.000000133   -0.000000055    0.000000192
     81       27          -0.000003909   -0.000000821    0.000002684
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011715 RMS     0.000002531

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000006005 RMS     0.000001238
 Search for a local minimum.
 Step number  40 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35   36   37   38
                                                     39   40
 DE=  2.28D-08 DEPred=-9.66D-09 R=-2.36D+00
 Trust test=-2.36D+00 RLast= 2.62D-03 DXMaxT set to 1.59D-01
 ITU= -1  0  0  0  0  0 -1  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  1  0
     Eigenvalues ---    0.00051   0.00111   0.00176   0.00229   0.00230
     Eigenvalues ---    0.00230   0.00230   0.00274   0.00287   0.00356
     Eigenvalues ---    0.00399   0.00423   0.00478   0.00543   0.00615
     Eigenvalues ---    0.00796   0.00866   0.01054   0.01130   0.01280
     Eigenvalues ---    0.01335   0.01371   0.01421   0.01461   0.01674
     Eigenvalues ---    0.01748   0.01796   0.01827   0.01859   0.01908
     Eigenvalues ---    0.01940   0.01970   0.02022   0.02116   0.02126
     Eigenvalues ---    0.02204   0.02267   0.02280   0.02334   0.02374
     Eigenvalues ---    0.02482   0.02639   0.02892   0.03014   0.03236
     Eigenvalues ---    0.03577   0.03716   0.03934   0.03960   0.04045
     Eigenvalues ---    0.04122   0.04343   0.04462   0.04547   0.04775
     Eigenvalues ---    0.05006   0.05189   0.05270   0.05351   0.05372
     Eigenvalues ---    0.05382   0.05397   0.05417   0.05427   0.05476
     Eigenvalues ---    0.05492   0.05508   0.05510   0.05536   0.05728
     Eigenvalues ---    0.05936   0.06314   0.06777   0.06916   0.07013
     Eigenvalues ---    0.07187   0.07454   0.07515   0.07575   0.07720
     Eigenvalues ---    0.08031   0.08313   0.08407   0.09045   0.09125
     Eigenvalues ---    0.09365   0.09446   0.09525   0.09651   0.10081
     Eigenvalues ---    0.10442   0.10709   0.11656   0.12233   0.12622
     Eigenvalues ---    0.12784   0.12825   0.13001   0.13042   0.13494
     Eigenvalues ---    0.14852   0.15510   0.15819   0.15866   0.15954
     Eigenvalues ---    0.15971   0.15980   0.15985   0.15989   0.15993
     Eigenvalues ---    0.15995   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16003
     Eigenvalues ---    0.16004   0.16006   0.16010   0.16011   0.16020
     Eigenvalues ---    0.16026   0.16033   0.16055   0.16097   0.16229
     Eigenvalues ---    0.16333   0.16644   0.17392   0.20252   0.20785
     Eigenvalues ---    0.20873   0.21497   0.21872   0.22154   0.22393
     Eigenvalues ---    0.22679   0.22853   0.22966   0.23150   0.23556
     Eigenvalues ---    0.23618   0.24238   0.24281   0.24368   0.24632
     Eigenvalues ---    0.24950   0.25058   0.26435   0.26941   0.27375
     Eigenvalues ---    0.27720   0.27982   0.28077   0.28191   0.28321
     Eigenvalues ---    0.29456   0.30521   0.31149   0.31449   0.31603
     Eigenvalues ---    0.31756   0.33596   0.33629   0.33642   0.33684
     Eigenvalues ---    0.33693   0.33756   0.33761   0.33771   0.33805
     Eigenvalues ---    0.33863   0.33982   0.33984   0.34022   0.34024
     Eigenvalues ---    0.34043   0.34060   0.34081   0.34094   0.34102
     Eigenvalues ---    0.34129   0.34165   0.34173   0.34174   0.34215
     Eigenvalues ---    0.34234   0.34244   0.34257   0.34287   0.34317
     Eigenvalues ---    0.34603   0.35120   0.35803   0.36050   0.36302
     Eigenvalues ---    0.36310   0.36344   0.36366   0.36433   0.39009
     Eigenvalues ---    0.39489   0.39748   0.42414   0.42586   0.42704
     Eigenvalues ---    0.45074   0.45164   0.45288   0.45493   0.45594
     Eigenvalues ---    0.45608   0.45704   0.46040   0.48614   0.48811
     Eigenvalues ---    0.49056   0.49079   0.49226   0.54835   0.55002
     Eigenvalues ---    0.55423   0.55516   0.56256   0.71390   0.71782
     Eigenvalues ---    0.749701000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-1.91090006D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    0.96826    0.61294   -0.81461    0.12023    0.11318
 Iteration  1 RMS(Cart)=  0.00026265 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69440   0.00000   0.00000   0.00000   0.00000  -7.69440
    Y1        4.79990   0.00000   0.00000   0.00000   0.00000   4.79990
    Z1        6.72650   0.00000   0.00000   0.00000   0.00000   6.72650
    X8       -9.88377   0.00000   0.00000   0.00000   0.00000  -9.88377
    Y8        1.69833   0.00000   0.00000   0.00000   0.00000   1.69833
    Z8        0.27723   0.00000   0.00000   0.00000   0.00000   0.27723
   X14       -4.28475   0.00000   0.00000   0.00000   0.00000  -4.28475
   Y14        8.00834   0.00000   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63737   0.00000   0.00000   0.00000   0.00000  -5.63737
   X21        8.85524   0.00000   0.00000   0.00000   0.00000   8.85524
   Y21        7.56513   0.00000   0.00000   0.00000   0.00000   7.56513
   Z21        2.81228   0.00000   0.00000   0.00000   0.00000   2.81228
    R1        2.93142   0.00000   0.00001   0.00000   0.00001   2.93143
    R2        2.07173   0.00000   0.00000   0.00000   0.00000   2.07173
    R3        2.07059   0.00000   0.00000   0.00000   0.00000   2.07059
    R4        2.07643   0.00000   0.00000   0.00000   0.00000   2.07643
    R5        2.84309   0.00000   0.00000   0.00000   0.00000   2.84309
    R6        2.06999   0.00000   0.00000   0.00000   0.00000   2.06999
    R7        2.08002   0.00000   0.00000   0.00000   0.00000   2.08002
    R8        2.62347   0.00000   0.00000   0.00000   0.00000   2.62347
    R9        2.65175   0.00000   0.00000   0.00001   0.00000   2.65175
   R10        2.65503   0.00000   0.00000   0.00000   0.00001   2.65503
   R11        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R12        2.60163   0.00000   0.00000   0.00000   0.00000   2.60163
   R13        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   R14        2.53066   0.00000   0.00000   0.00000   0.00000   2.53066
   R15        2.03565   0.00000   0.00000   0.00000   0.00000   2.03566
   R16        4.15721   0.00000  -0.00001  -0.00004  -0.00005   4.15717
   R17        2.91781   0.00000   0.00001   0.00000   0.00001   2.91781
   R18        2.07307   0.00000   0.00000   0.00000   0.00000   2.07307
   R19        2.07708   0.00000   0.00000   0.00000   0.00000   2.07708
   R20        2.07532   0.00000   0.00000   0.00000   0.00000   2.07532
   R21        2.92869   0.00000  -0.00002   0.00000  -0.00001   2.92868
   R22        2.07665   0.00000   0.00000   0.00000   0.00000   2.07665
   R23        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R24        2.87698   0.00000   0.00001   0.00000   0.00001   2.87699
   R25        2.07023   0.00000   0.00000   0.00000   0.00000   2.07023
   R26        2.07613   0.00000   0.00000   0.00000   0.00000   2.07613
   R27        2.39155   0.00000  -0.00001   0.00000  -0.00001   2.39154
   R28        2.54918  -0.00001   0.00000   0.00000   0.00000   2.54918
   R29        4.45018   0.00000   0.00020   0.00024   0.00044   4.45063
   R30        2.26957   0.00001  -0.00004   0.00002  -0.00002   2.26955
   R31        2.91866   0.00000   0.00000   0.00000  -0.00001   2.91866
   R32        2.07138   0.00000   0.00000   0.00000   0.00000   2.07138
   R33        2.07052   0.00000   0.00000   0.00000   0.00000   2.07051
   R34        2.07378   0.00000   0.00000   0.00000   0.00000   2.07378
   R35        2.84801   0.00000   0.00000   0.00000   0.00000   2.84801
   R36        2.07935   0.00000   0.00000   0.00000   0.00000   2.07935
   R37        2.08024   0.00000   0.00000   0.00000   0.00000   2.08024
   R38        2.62020   0.00000  -0.00001   0.00000  -0.00001   2.62019
   R39        2.65605   0.00000   0.00001   0.00000   0.00002   2.65606
   R40        2.65368   0.00000   0.00001  -0.00001   0.00000   2.65368
   R41        2.03364   0.00000   0.00000   0.00000   0.00000   2.03364
   R42        2.59555   0.00000  -0.00001   0.00000  -0.00001   2.59555
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91263
   R44        2.53221   0.00000   0.00000   0.00000   0.00001   2.53221
   R45        2.03588   0.00000   0.00000   0.00000   0.00000   2.03588
   R46        3.77717   0.00000  -0.00004   0.00004   0.00000   3.77717
   R47        2.91811   0.00000   0.00000   0.00001   0.00000   2.91812
   R48        2.07276   0.00000   0.00000   0.00000   0.00000   2.07276
   R49        2.07222   0.00000   0.00000   0.00000   0.00000   2.07222
   R50        2.07077   0.00000   0.00000   0.00000   0.00000   2.07077
   R51        2.84453   0.00000   0.00000   0.00000   0.00000   2.84454
   R52        2.07826   0.00000   0.00000   0.00000   0.00000   2.07825
   R53        2.07862   0.00000   0.00000   0.00000   0.00000   2.07862
   R54        2.62126   0.00000  -0.00001   0.00000  -0.00001   2.62125
   R55        2.65044   0.00000   0.00001   0.00000   0.00001   2.65045
   R56        2.64640   0.00000   0.00000   0.00000   0.00000   2.64640
   R57        2.03314   0.00000   0.00000   0.00000   0.00000   2.03314
   R58        2.59807   0.00000  -0.00001   0.00000  -0.00001   2.59806
   R59        1.91250   0.00000   0.00000   0.00000   0.00000   1.91250
   R60        2.52890   0.00000   0.00000   0.00000   0.00000   2.52890
   R61        2.03429   0.00000   0.00000   0.00000   0.00000   2.03429
   R62        3.71136   0.00000   0.00001   0.00000   0.00001   3.71137
   R63        1.85165   0.00000  -0.00001   0.00000  -0.00001   1.85164
   R64        2.30396   0.00000   0.00000   0.00004   0.00003   2.30399
   R65        3.61755   0.00000  -0.00001   0.00000  -0.00001   3.61755
   R66        2.38927   0.00000   0.00000   0.00000   0.00000   2.38926
   R67        2.59265   0.00000   0.00000   0.00000   0.00000   2.59265
   R68        2.87016   0.00000   0.00000   0.00000   0.00000   2.87016
   R69        4.77111   0.00000   0.00023  -0.00013   0.00010   4.77121
   R70        2.76917   0.00000   0.00000   0.00001   0.00000   2.76917
   R71        1.91383   0.00000   0.00000   0.00000   0.00000   1.91383
   R72        2.89752   0.00000   0.00000   0.00000   0.00000   2.89752
   R73        2.07338   0.00000   0.00000   0.00000   0.00000   2.07337
   R74        2.07014   0.00000   0.00000   0.00000   0.00000   2.07014
   R75        2.41875   0.00000   0.00000   0.00000  -0.00001   2.41875
   R76        2.54797   0.00000   0.00000   0.00000   0.00000   2.54797
   R77        3.98540   0.00000  -0.00003   0.00004   0.00001   3.98541
   R78        1.91752   0.00000   0.00000   0.00000   0.00000   1.91752
   R79        2.78676   0.00000  -0.00001   0.00000  -0.00001   2.78675
   R80        2.06886   0.00000   0.00000   0.00000   0.00000   2.06886
   R81        2.06251   0.00000   0.00000   0.00000   0.00000   2.06251
   R82        2.07105   0.00000   0.00000   0.00000   0.00000   2.07105
   R83        2.07201   0.00000   0.00000   0.00000   0.00000   2.07201
   R84        2.06885   0.00000   0.00000   0.00000  -0.00001   2.06885
   R85        2.06938   0.00000   0.00000   0.00000   0.00000   2.06938
    A1        1.92460   0.00000   0.00000   0.00000   0.00000   1.92460
    A2        1.93499   0.00000   0.00000   0.00000   0.00000   1.93499
    A3        1.95234   0.00000  -0.00001   0.00000  -0.00001   1.95233
    A4        1.88882   0.00000   0.00000   0.00000   0.00000   1.88882
    A5        1.87398   0.00000   0.00001   0.00000   0.00001   1.87398
    A6        1.88680   0.00000   0.00000   0.00000   0.00000   1.88680
    A7        1.98818   0.00000   0.00000   0.00000   0.00000   1.98818
    A8        1.90837   0.00000   0.00001   0.00000   0.00000   1.90837
    A9        1.90498   0.00000  -0.00001   0.00000  -0.00001   1.90498
   A10        1.88203   0.00000   0.00000   0.00000   0.00001   1.88204
   A11        1.91952   0.00000   0.00000   0.00000   0.00000   1.91952
   A12        1.85604   0.00000   0.00000   0.00000   0.00000   1.85604
   A13        2.30918   0.00000   0.00001   0.00001   0.00001   2.30920
   A14        2.14370   0.00000  -0.00001  -0.00001  -0.00001   2.14369
   A15        1.83030   0.00000   0.00000   0.00000   0.00000   1.83030
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   D97        3.11106   0.00000  -0.00001   0.00000   0.00000   3.11106
   D98        0.00040   0.00000   0.00000  -0.00004  -0.00004   0.00036
   D99       -2.92156   0.00000   0.00002   0.00002   0.00004  -2.92153
   D100       3.10729   0.00000  -0.00001  -0.00002  -0.00003   3.10726
   D101       0.18533   0.00000   0.00000   0.00004   0.00004   0.18537
   D102      -0.00944   0.00000  -0.00002  -0.00005  -0.00008  -0.00952
   D103       3.08002   0.00000  -0.00002  -0.00002  -0.00004   3.07998
   D104      -3.11123   0.00000   0.00001  -0.00003  -0.00002  -3.11125
   D105      -0.02176   0.00000   0.00001   0.00000   0.00002  -0.02175
   D106       0.00554   0.00000   0.00001   0.00006   0.00007   0.00561
   D107       2.92810   0.00000   0.00000   0.00001   0.00001   2.92811
   D108      -3.08446   0.00000   0.00001   0.00002   0.00003  -3.08443
   D109      -0.16189   0.00000  -0.00001  -0.00003  -0.00003  -0.16193
   D110      -0.51020   0.00000   0.00000  -0.00004  -0.00004  -0.51024
   D111      -2.07248   0.00000   0.00002  -0.00004  -0.00002  -2.07250
   D112       1.15819   0.00000   0.00001  -0.00004  -0.00003   1.15816
   D113       2.76918   0.00000   0.00004  -0.00005  -0.00001   2.76917
   D114       2.89076   0.00000   0.00002   0.00002   0.00004   2.89080
   D115       1.32848   0.00000   0.00004   0.00002   0.00006   1.32854
   D116      -1.72403   0.00000   0.00003   0.00002   0.00005  -1.72398
   D117      -0.11304   0.00000   0.00006   0.00001   0.00007  -0.11297
   D118      -1.05190   0.00000   0.00002   0.00000   0.00002  -1.05188
   D119       3.10627   0.00000   0.00002   0.00000   0.00002   3.10628
   D120       1.08310   0.00000   0.00002   0.00000   0.00002   1.08311
   D121       1.05580   0.00000   0.00001   0.00000   0.00001   1.05581
   D122      -1.06923   0.00000   0.00002   0.00000   0.00001  -1.06921
   D123      -3.09239   0.00000   0.00001   0.00000   0.00001  -3.09238
   D124      -3.13366   0.00000   0.00002   0.00000   0.00002  -3.13364
   D125       1.02451   0.00000   0.00002   0.00000   0.00002   1.02452
   D126      -0.99866   0.00000   0.00001   0.00000   0.00001  -0.99865
   D127       0.47963   0.00000   0.00011   0.00023   0.00034   0.47998
   D128      -2.66099   0.00000   0.00012   0.00023   0.00035  -2.66064
   D129       2.60264   0.00000   0.00012   0.00023   0.00035   2.60299
   D130      -0.53798   0.00000   0.00012   0.00023   0.00035  -0.53763
   D131      -1.64798   0.00000   0.00012   0.00023   0.00035  -1.64763
   D132       1.49458   0.00000   0.00012   0.00023   0.00035   1.49493
   D133      -3.13325   0.00000   0.00001   0.00002   0.00003  -3.13322
   D134      -0.00074   0.00000  -0.00003  -0.00001  -0.00004  -0.00078
   D135       0.00750   0.00000   0.00001   0.00002   0.00003   0.00753
   D136       3.14001   0.00000  -0.00003  -0.00001  -0.00004   3.13997
   D137       3.13312   0.00000   0.00002   0.00001   0.00003   3.13315
   D138       0.01287   0.00000  -0.00004   0.00000  -0.00004   0.01283
   D139      -0.00773   0.00000   0.00002   0.00001   0.00003  -0.00770
   D140      -3.12797   0.00000  -0.00004   0.00000  -0.00004  -3.12801
   D141      -0.00457   0.00000  -0.00004  -0.00004  -0.00008  -0.00465
   D142       3.05490   0.00000  -0.00003   0.00004   0.00001   3.05491
   D143      -3.13789   0.00000   0.00000  -0.00001  -0.00001  -3.13790
   D144      -0.07842   0.00000   0.00001   0.00007   0.00008  -0.07835
   D145       0.00523   0.00000  -0.00005  -0.00003  -0.00008   0.00515
   D146      -3.10952   0.00000  -0.00007   0.00000  -0.00007  -3.10958
   D147       3.12549   0.00000   0.00002  -0.00003  -0.00001   3.12548
   D148       0.01074   0.00000  -0.00001   0.00001   0.00000   0.01075
   D149      -0.00045   0.00000   0.00005   0.00004   0.00010  -0.00035
   D150      -3.06535   0.00000   0.00005  -0.00003   0.00001  -3.06534
   D151       3.11450   0.00000   0.00008   0.00001   0.00008   3.11458
   D152       0.04959   0.00000   0.00007  -0.00007   0.00000   0.04959
   D153      -1.52617   0.00000  -0.00006  -0.00003  -0.00009  -1.52626
   D154       0.17067   0.00000  -0.00008  -0.00005  -0.00013   0.17054
   D155       1.65799   0.00000  -0.00008  -0.00002  -0.00010   1.65789
   D156      -3.12908   0.00000  -0.00010  -0.00005  -0.00015  -3.12923
   D157       1.52096   0.00000  -0.00006   0.00006   0.00001   1.52097
   D158      -3.06538   0.00000  -0.00007   0.00004  -0.00003  -3.06541
   D159      -1.57807   0.00000  -0.00007   0.00007   0.00000  -1.57806
   D160      -0.08194   0.00000  -0.00009   0.00004  -0.00005  -0.08199
   D161       0.00120   0.00000   0.00008   0.00000   0.00008   0.00128
   D162      -2.53025   0.00000   0.00001  -0.00008  -0.00007  -2.53032
   D163       1.74082   0.00000   0.00009   0.00006   0.00014   1.74096
   D164       0.04399   0.00000   0.00010   0.00008   0.00017   0.04417
   D165      -1.45575   0.00000   0.00010   0.00005   0.00014  -1.45560
   D166      -2.94863   0.00000   0.00012   0.00008   0.00020  -2.94844
   D167      -0.62742   0.00000  -0.00001  -0.00004  -0.00005  -0.62747
   D168      -2.32424   0.00000   0.00000  -0.00002  -0.00002  -2.32426
   D169       2.45920   0.00000   0.00000  -0.00005  -0.00005   2.45915
   D170       0.96632   0.00000   0.00002  -0.00002   0.00000   0.96632
   D171       0.82711   0.00000   0.00001   0.00004   0.00005   0.82716
   D172      -2.33004   0.00000   0.00005  -0.00004   0.00001  -2.33003
   D173       0.09020   0.00000  -0.00003  -0.00003  -0.00005   0.09015
   D174      -3.10515   0.00000   0.00001  -0.00001   0.00000  -3.10515
   D175      -3.03659   0.00000  -0.00006   0.00005  -0.00001  -3.03660
   D176       0.05125   0.00000  -0.00003   0.00007   0.00004   0.05129
   D177      -1.15513   0.00000  -0.00011  -0.00028  -0.00039  -1.15552
   D178       0.88986   0.00000  -0.00011  -0.00027  -0.00039   0.88947
   D179       3.01665   0.00000  -0.00011  -0.00027  -0.00039   3.01626
   D180       1.97167   0.00000  -0.00008  -0.00036  -0.00044   1.97124
   D181      -2.26652   0.00000  -0.00008  -0.00035  -0.00043  -2.26695
   D182      -0.13974   0.00000  -0.00008  -0.00035  -0.00043  -0.14017
   D183       3.09722   0.00000   0.00002   0.00000   0.00002   3.09724
   D184       1.41523   0.00000   0.00001  -0.00001   0.00001   1.41524
   D185      -1.63960   0.00000   0.00001  -0.00001   0.00000  -1.63960
   D186      -0.16703   0.00000   0.00001  -0.00001   0.00000  -0.16703
   D187      -1.53053   0.00000  -0.00003   0.00006   0.00003  -1.53050
   D188       0.49537   0.00000  -0.00001   0.00005   0.00005   0.49542
   D189       2.57619   0.00000  -0.00001   0.00005   0.00004   2.57623
   D190       1.66469   0.00000  -0.00006   0.00004  -0.00002   1.66467
   D191      -2.59259   0.00000  -0.00004   0.00004  -0.00001  -2.59260
   D192      -0.51178   0.00000  -0.00005   0.00004  -0.00001  -0.51179
   D193       0.87063   0.00000   0.00005  -0.00006  -0.00001   0.87062
   D194      -2.31090   0.00000   0.00003  -0.00001   0.00002  -2.31088
   D195      -1.20330   0.00000   0.00004  -0.00005  -0.00001  -1.20331
   D196       1.89836   0.00000   0.00002  -0.00001   0.00001   1.89837
   D197       3.02582   0.00000   0.00004  -0.00005  -0.00001   3.02581
   D198      -0.15570   0.00000   0.00001  -0.00001   0.00001  -0.15569
   D199       0.87670   0.00000   0.00000   0.00006   0.00006   0.87677
   D200      -2.22279   0.00000   0.00002   0.00002   0.00004  -2.22274
   D201       0.00280   0.00000   0.00000  -0.00003  -0.00003   0.00277
   D202      -2.93903   0.00000  -0.00001  -0.00002  -0.00003  -2.93906
   D203       3.10389   0.00000  -0.00002   0.00001  -0.00001   3.10388
   D204       0.16206   0.00000  -0.00003   0.00003   0.00000   0.16205
   D205       2.16644   0.00000   0.00003  -0.00005  -0.00002   2.16642
   D206      -2.56718   0.00000   0.00001  -0.00005  -0.00004  -2.56722
   D207       0.49868   0.00000   0.00002  -0.00004  -0.00003   0.49865
   D208      -1.11802   0.00000  -0.00001  -0.00004  -0.00005  -1.11807
   D209      -2.43722   0.00000  -0.00004   0.00003  -0.00001  -2.43723
   D210      -0.34381   0.00000  -0.00004   0.00003  -0.00001  -0.34383
   D211       1.73010   0.00000  -0.00005   0.00003  -0.00001   1.73008
   D212       0.90220   0.00000  -0.00005   0.00004  -0.00001   0.90219
   D213       2.99561   0.00000  -0.00005   0.00004  -0.00001   2.99560
   D214      -1.21367   0.00000  -0.00005   0.00004  -0.00001  -1.21368
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001420     0.001800     YES
 RMS     Displacement     0.000263     0.001200     YES
 Predicted change in Energy=-6.495300D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0717         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                 2.54           -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.5595         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -5.2303         -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 0.8987         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 0.1467         -DE/DX =    0.0                 !
 ! X14   R(14,-1)               -2.2674         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)                4.2378         -DE/DX =    0.0                 !
 ! Z14   R(14,-3)               -2.9832         -DE/DX =    0.0                 !
 ! X21   R(21,-1)                4.686          -DE/DX =    0.0                 !
 ! Y21   R(21,-2)                4.0033         -DE/DX =    0.0                 !
 ! Z21   R(21,-3)                1.4882         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5512         -DE/DX =    0.0                 !
 ! R2    R(1,28)                 1.0963         -DE/DX =    0.0                 !
 ! R3    R(1,29)                 1.0957         -DE/DX =    0.0                 !
 ! R4    R(1,30)                 1.0988         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5045         -DE/DX =    0.0                 !
 ! R6    R(2,31)                 1.0954         -DE/DX =    0.0                 !
 ! R7    R(2,32)                 1.1007         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3883         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4032         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.405          -DE/DX =    0.0                 !
 ! R11   R(4,33)                 1.0788         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3767         -DE/DX =    0.0                 !
 ! R13   R(5,34)                 1.0115         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3392         -DE/DX =    0.0                 !
 ! R15   R(6,35)                 1.0772         -DE/DX =    0.0                 !
 ! R16   R(7,81)                 2.1999         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.544          -DE/DX =    0.0                 !
 ! R18   R(8,36)                 1.097          -DE/DX =    0.0                 !
 ! R19   R(8,37)                 1.0991         -DE/DX =    0.0                 !
 ! R20   R(8,38)                 1.0982         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5498         -DE/DX =    0.0                 !
 ! R22   R(9,39)                 1.0989         -DE/DX =    0.0                 !
 ! R23   R(9,40)                 1.0971         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.5224         -DE/DX =    0.0                 !
 ! R25   R(10,41)                1.0955         -DE/DX =    0.0                 !
 ! R26   R(10,42)                1.0986         -DE/DX =    0.0                 !
 ! R27   R(11,12)                1.2656         -DE/DX =    0.0                 !
 ! R28   R(11,13)                1.349          -DE/DX =    0.0                 !
 ! R29   R(12,60)                2.3549         -DE/DX =    0.0                 !
 ! R30   R(13,61)                1.201          -DE/DX =    0.0                 !
 ! R31   R(14,15)                1.5445         -DE/DX =    0.0                 !
 ! R32   R(14,43)                1.0961         -DE/DX =    0.0                 !
 ! R33   R(14,44)                1.0957         -DE/DX =    0.0                 !
 ! R34   R(14,45)                1.0974         -DE/DX =    0.0                 !
 ! R35   R(15,16)                1.5071         -DE/DX =    0.0                 !
 ! R36   R(15,46)                1.1003         -DE/DX =    0.0                 !
 ! R37   R(15,47)                1.1008         -DE/DX =    0.0                 !
 ! R38   R(16,17)                1.3865         -DE/DX =    0.0                 !
 ! R39   R(16,18)                1.4055         -DE/DX =    0.0                 !
 ! R40   R(17,20)                1.4043         -DE/DX =    0.0                 !
 ! R41   R(17,48)                1.0762         -DE/DX =    0.0                 !
 ! R42   R(18,19)                1.3735         -DE/DX =    0.0                 !
 ! R43   R(18,49)                1.0121         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.34           -DE/DX =    0.0                 !
 ! R45   R(19,50)                1.0773         -DE/DX =    0.0                 !
 ! R46   R(20,81)                1.9988         -DE/DX =    0.0                 !
 ! R47   R(21,22)                1.5442         -DE/DX =    0.0                 !
 ! R48   R(21,51)                1.0969         -DE/DX =    0.0                 !
 ! R49   R(21,52)                1.0966         -DE/DX =    0.0                 !
 ! R50   R(21,53)                1.0958         -DE/DX =    0.0                 !
 ! R51   R(22,23)                1.5053         -DE/DX =    0.0                 !
 ! R52   R(22,54)                1.0998         -DE/DX =    0.0                 !
 ! R53   R(22,55)                1.1            -DE/DX =    0.0                 !
 ! R54   R(23,24)                1.3871         -DE/DX =    0.0                 !
 ! R55   R(23,25)                1.4026         -DE/DX =    0.0                 !
 ! R56   R(24,27)                1.4004         -DE/DX =    0.0                 !
 ! R57   R(24,56)                1.0759         -DE/DX =    0.0                 !
 ! R58   R(25,26)                1.3748         -DE/DX =    0.0                 !
 ! R59   R(25,57)                1.0121         -DE/DX =    0.0                 !
 ! R60   R(26,27)                1.3382         -DE/DX =    0.0                 !
 ! R61   R(26,58)                1.0765         -DE/DX =    0.0                 !
 ! R62   R(27,81)                1.964          -DE/DX =    0.0                 !
 ! R63   R(59,60)                0.9799         -DE/DX =    0.0                 !
 ! R64   R(59,61)                1.2192         -DE/DX =    0.0                 !
 ! R65   R(59,81)                1.9143         -DE/DX =    0.0                 !
 ! R66   R(62,63)                1.2643         -DE/DX =    0.0                 !
 ! R67   R(62,64)                1.372          -DE/DX =    0.0                 !
 ! R68   R(62,77)                1.5188         -DE/DX =    0.0                 !
 ! R69   R(63,81)                2.5248         -DE/DX =    0.0                 !
 ! R70   R(64,65)                1.4654         -DE/DX =    0.0                 !
 ! R71   R(64,71)                1.0128         -DE/DX =    0.0                 !
 ! R72   R(65,66)                1.5333         -DE/DX =    0.0                 !
 ! R73   R(65,69)                1.0972         -DE/DX =    0.0                 !
 ! R74   R(65,70)                1.0955         -DE/DX =    0.0                 !
 ! R75   R(66,67)                1.2799         -DE/DX =    0.0                 !
 ! R76   R(66,68)                1.3483         -DE/DX =    0.0                 !
 ! R77   R(67,81)                2.109          -DE/DX =    0.0                 !
 ! R78   R(68,72)                1.0147         -DE/DX =    0.0                 !
 ! R79   R(68,73)                1.4747         -DE/DX =    0.0                 !
 ! R80   R(73,74)                1.0948         -DE/DX =    0.0                 !
 ! R81   R(73,75)                1.0914         -DE/DX =    0.0                 !
 ! R82   R(73,76)                1.096          -DE/DX =    0.0                 !
 ! R83   R(77,78)                1.0965         -DE/DX =    0.0                 !
 ! R84   R(77,79)                1.0948         -DE/DX =    0.0                 !
 ! R85   R(77,80)                1.0951         -DE/DX =    0.0                 !
 ! A1    A(2,1,28)             110.2717         -DE/DX =    0.0                 !
 ! A2    A(2,1,29)             110.8666         -DE/DX =    0.0                 !
 ! A3    A(2,1,30)             111.8609         -DE/DX =    0.0                 !
 ! A4    A(28,1,29)            108.2213         -DE/DX =    0.0                 !
 ! A5    A(28,1,30)            107.371          -DE/DX =    0.0                 !
 ! A6    A(29,1,30)            108.1055         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.9144         -DE/DX =    0.0                 !
 ! A8    A(1,2,31)             109.3415         -DE/DX =    0.0                 !
 ! A9    A(1,2,32)             109.1476         -DE/DX =    0.0                 !
 ! A10   A(3,2,31)             107.8322         -DE/DX =    0.0                 !
 ! A11   A(3,2,32)             109.9807         -DE/DX =    0.0                 !
 ! A12   A(31,2,32)            106.343          -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              132.3063         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              122.825          -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.8686         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              110.013          -DE/DX =    0.0                 !
 ! A17   A(3,4,33)             128.5665         -DE/DX =    0.0                 !
 ! A18   A(7,4,33)             121.4054         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              108.4805         -DE/DX =    0.0                 !
 ! A20   A(3,5,34)             125.6083         -DE/DX =    0.0                 !
 ! A21   A(6,5,34)             125.9048         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              110.3426         -DE/DX =    0.0                 !
 ! A23   A(5,6,35)             123.6545         -DE/DX =    0.0                 !
 ! A24   A(7,6,35)             126.0029         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.2952         -DE/DX =    0.0                 !
 ! A26   A(4,7,81)             128.1921         -DE/DX =    0.0                 !
 ! A27   A(6,7,81)             125.4562         -DE/DX =    0.0                 !
 ! A28   A(9,8,36)             111.1174         -DE/DX =    0.0                 !
 ! A29   A(9,8,37)             110.8601         -DE/DX =    0.0                 !
 ! A30   A(9,8,38)             110.6972         -DE/DX =    0.0                 !
 ! A31   A(36,8,37)            108.2035         -DE/DX =    0.0                 !
 ! A32   A(36,8,38)            107.9714         -DE/DX =    0.0                 !
 ! A33   A(37,8,38)            107.8666         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             112.8341         -DE/DX =    0.0                 !
 ! A35   A(8,9,39)             109.6996         -DE/DX =    0.0                 !
 ! A36   A(8,9,40)             109.5785         -DE/DX =    0.0                 !
 ! A37   A(10,9,39)            108.7778         -DE/DX =    0.0                 !
 ! A38   A(10,9,40)            108.441          -DE/DX =    0.0                 !
 ! A39   A(39,9,40)            107.3521         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            110.7143         -DE/DX =    0.0                 !
 ! A41   A(9,10,41)            111.0864         -DE/DX =    0.0                 !
 ! A42   A(9,10,42)            109.1948         -DE/DX =    0.0                 !
 ! A43   A(11,10,41)           109.1556         -DE/DX =    0.0                 !
 ! A44   A(11,10,42)           108.3767         -DE/DX =    0.0                 !
 ! A45   A(41,10,42)           108.2382         -DE/DX =    0.0                 !
 ! A46   A(10,11,12)           121.9021         -DE/DX =    0.0                 !
 ! A47   A(10,11,13)           115.9379         -DE/DX =    0.0                 !
 ! A48   A(12,11,13)           122.1101         -DE/DX =    0.0                 !
 ! A49   A(11,12,60)           101.9157         -DE/DX =    0.0                 !
 ! A50   A(11,13,61)           108.2338         -DE/DX =    0.0                 !
 ! A51   A(15,14,43)           111.053          -DE/DX =    0.0                 !
 ! A52   A(15,14,44)           110.0911         -DE/DX =    0.0                 !
 ! A53   A(15,14,45)           111.2853         -DE/DX =    0.0                 !
 ! A54   A(43,14,44)           108.259          -DE/DX =    0.0                 !
 ! A55   A(43,14,45)           108.308          -DE/DX =    0.0                 !
 ! A56   A(44,14,45)           107.7275         -DE/DX =    0.0                 !
 ! A57   A(14,15,16)           113.4742         -DE/DX =    0.0                 !
 ! A58   A(14,15,46)           108.8679         -DE/DX =    0.0                 !
 ! A59   A(14,15,47)           109.2372         -DE/DX =    0.0                 !
 ! A60   A(16,15,46)           108.9565         -DE/DX =    0.0                 !
 ! A61   A(16,15,47)           109.6785         -DE/DX =    0.0                 !
 ! A62   A(46,15,47)           106.3787         -DE/DX =    0.0                 !
 ! A63   A(15,16,17)           132.9909         -DE/DX =    0.0                 !
 ! A64   A(15,16,18)           122.3051         -DE/DX =    0.0                 !
 ! A65   A(17,16,18)           104.6966         -DE/DX =    0.0                 !
 ! A66   A(16,17,20)           109.6538         -DE/DX =    0.0                 !
 ! A67   A(16,17,48)           129.0646         -DE/DX =    0.0                 !
 ! A68   A(20,17,48)           121.2459         -DE/DX =    0.0                 !
 ! A69   A(16,18,19)           109.1025         -DE/DX =    0.0                 !
 ! A70   A(16,18,49)           125.3908         -DE/DX =    0.0                 !
 ! A71   A(19,18,49)           125.4639         -DE/DX =    0.0                 !
 ! A72   A(18,19,20)           109.4797         -DE/DX =    0.0                 !
 ! A73   A(18,19,50)           125.6408         -DE/DX =    0.0                 !
 ! A74   A(20,19,50)           124.8069         -DE/DX =    0.0                 !
 ! A75   A(17,20,19)           107.0646         -DE/DX =    0.0                 !
 ! A76   A(17,20,81)           125.9145         -DE/DX =    0.0                 !
 ! A77   A(19,20,81)           125.6976         -DE/DX =    0.0                 !
 ! A78   A(22,21,51)           111.2889         -DE/DX =    0.0                 !
 ! A79   A(22,21,52)           111.1626         -DE/DX =    0.0                 !
 ! A80   A(22,21,53)           110.3412         -DE/DX =    0.0                 !
 ! A81   A(51,21,52)           108.2616         -DE/DX =    0.0                 !
 ! A82   A(51,21,53)           107.5193         -DE/DX =    0.0                 !
 ! A83   A(52,21,53)           108.1319         -DE/DX =    0.0                 !
 ! A84   A(21,22,23)           112.4439         -DE/DX =    0.0                 !
 ! A85   A(21,22,54)           109.2627         -DE/DX =    0.0                 !
 ! A86   A(21,22,55)           109.2018         -DE/DX =    0.0                 !
 ! A87   A(23,22,54)           109.4657         -DE/DX =    0.0                 !
 ! A88   A(23,22,55)           109.9482         -DE/DX =    0.0                 !
 ! A89   A(54,22,55)           106.3301         -DE/DX =    0.0                 !
 ! A90   A(22,23,24)           132.089          -DE/DX =    0.0                 !
 ! A91   A(22,23,25)           123.1449         -DE/DX =    0.0                 !
 ! A92   A(24,23,25)           104.766          -DE/DX =    0.0                 !
 ! A93   A(23,24,27)           109.6896         -DE/DX =    0.0                 !
 ! A94   A(23,24,56)           128.9277         -DE/DX =    0.0                 !
 ! A95   A(27,24,56)           121.3807         -DE/DX =    0.0                 !
 ! A96   A(23,25,26)           108.9243         -DE/DX =    0.0                 !
 ! A97   A(23,25,57)           125.5514         -DE/DX =    0.0                 !
 ! A98   A(26,25,57)           125.5119         -DE/DX =    0.0                 !
 ! A99   A(25,26,27)           109.5768         -DE/DX =    0.0                 !
 ! A100  A(25,26,58)           125.5028         -DE/DX =    0.0                 !
 ! A101  A(27,26,58)           124.9011         -DE/DX =    0.0                 !
 ! A102  A(24,27,26)           107.0413         -DE/DX =    0.0                 !
 ! A103  A(24,27,81)           129.0474         -DE/DX =    0.0                 !
 ! A104  A(26,27,81)           123.7387         -DE/DX =    0.0                 !
 ! A105  A(60,59,61)           103.2338         -DE/DX =    0.0                 !
 ! A106  A(60,59,81)           117.4921         -DE/DX =    0.0                 !
 ! A107  A(61,59,81)           127.0156         -DE/DX =    0.0                 !
 ! A108  A(12,60,59)           113.4281         -DE/DX =    0.0                 !
 ! A109  A(63,62,64)           121.7513         -DE/DX =    0.0                 !
 ! A110  A(63,62,77)           121.6708         -DE/DX =    0.0                 !
 ! A111  A(64,62,77)           116.5723         -DE/DX =    0.0                 !
 ! A112  A(62,63,81)           126.6664         -DE/DX =    0.0                 !
 ! A113  A(62,64,65)           122.4891         -DE/DX =    0.0                 !
 ! A114  A(62,64,71)           118.8462         -DE/DX =    0.0                 !
 ! A115  A(65,64,71)           118.595          -DE/DX =    0.0                 !
 ! A116  A(64,65,66)           113.3875         -DE/DX =    0.0                 !
 ! A117  A(64,65,69)           109.2141         -DE/DX =    0.0                 !
 ! A118  A(64,65,70)           109.0996         -DE/DX =    0.0                 !
 ! A119  A(66,65,69)           104.4975         -DE/DX =    0.0                 !
 ! A120  A(66,65,70)           111.3392         -DE/DX =    0.0                 !
 ! A121  A(69,65,70)           109.1436         -DE/DX =    0.0                 !
 ! A122  A(65,66,67)           120.8887         -DE/DX =    0.0                 !
 ! A123  A(65,66,68)           116.8627         -DE/DX =    0.0                 !
 ! A124  A(67,66,68)           122.2073         -DE/DX =    0.0                 !
 ! A125  A(66,67,81)           121.5682         -DE/DX =    0.0                 !
 ! A126  A(66,68,72)           118.1169         -DE/DX =    0.0                 !
 ! A127  A(66,68,73)           123.8776         -DE/DX =    0.0                 !
 ! A128  A(72,68,73)           117.0646         -DE/DX =    0.0                 !
 ! A129  A(68,73,74)           109.8266         -DE/DX =    0.0                 !
 ! A130  A(68,73,75)           108.6617         -DE/DX =    0.0                 !
 ! A131  A(68,73,76)           109.1914         -DE/DX =    0.0                 !
 ! A132  A(74,73,75)           109.654          -DE/DX =    0.0                 !
 ! A133  A(74,73,76)           110.4351         -DE/DX =    0.0                 !
 ! A134  A(75,73,76)           109.0403         -DE/DX =    0.0                 !
 ! A135  A(62,77,78)           109.0967         -DE/DX =    0.0                 !
 ! A136  A(62,77,79)           109.1944         -DE/DX =    0.0                 !
 ! A137  A(62,77,80)           113.2855         -DE/DX =    0.0                 !
 ! A138  A(78,77,79)           107.4539         -DE/DX =    0.0                 !
 ! A139  A(78,77,80)           108.5054         -DE/DX =    0.0                 !
 ! A140  A(79,77,80)           109.14           -DE/DX =    0.0                 !
 ! A141  A(7,81,20)             97.3074         -DE/DX =    0.0                 !
 ! A142  A(7,81,27)             88.7794         -DE/DX =    0.0                 !
 ! A143  A(7,81,59)             95.7035         -DE/DX =    0.0                 !
 ! A144  A(7,81,67)             91.8424         -DE/DX =    0.0                 !
 ! A145  A(20,81,27)            95.8205         -DE/DX =    0.0                 !
 ! A146  A(20,81,59)            88.7595         -DE/DX =    0.0                 !
 ! A147  A(20,81,63)            85.9807         -DE/DX =    0.0                 !
 ! A148  A(27,81,63)            83.0602         -DE/DX =    0.0                 !
 ! A149  A(27,81,67)            90.1395         -DE/DX =    0.0                 !
 ! A150  A(59,81,63)            92.2097         -DE/DX =    0.0                 !
 ! A151  A(59,81,67)            84.5555         -DE/DX =    0.0                 !
 ! A152  A(63,81,67)            85.7698         -DE/DX =    0.0                 !
 ! A153  L(13,61,59,3,-1)      181.5542         -DE/DX =    0.0                 !
 ! A154  L(7,81,63,20,-1)      183.2881         -DE/DX =    0.0                 !
 ! A155  L(20,81,67,7,-1)      189.1498         -DE/DX =    0.0                 !
 ! A156  L(27,81,59,7,-1)      184.4829         -DE/DX =    0.0                 !
 ! A157  L(13,61,59,3,-2)      189.4372         -DE/DX =    0.0                 !
 ! A158  L(7,81,63,20,-2)      172.1052         -DE/DX =    0.0                 !
 ! A159  L(20,81,67,7,-2)      174.1874         -DE/DX =    0.0                 !
 ! A160  L(27,81,59,7,-2)      185.1894         -DE/DX =    0.0                 !
 ! D1    D(28,1,2,3)           178.3241         -DE/DX =    0.0                 !
 ! D2    D(28,1,2,31)           57.6152         -DE/DX =    0.0                 !
 ! D3    D(28,1,2,32)          -58.3329         -DE/DX =    0.0                 !
 ! D4    D(29,1,2,3)            58.4876         -DE/DX =    0.0                 !
 ! D5    D(29,1,2,31)          -62.2213         -DE/DX =    0.0                 !
 ! D6    D(29,1,2,32)         -178.1694         -DE/DX =    0.0                 !
 ! D7    D(30,1,2,3)           -62.2619         -DE/DX =    0.0                 !
 ! D8    D(30,1,2,31)          177.0291         -DE/DX =    0.0                 !
 ! D9    D(30,1,2,32)           61.081          -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -122.2554         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             57.8637         -DE/DX =    0.0                 !
 ! D12   D(31,2,3,4)            -0.706          -DE/DX =    0.0                 !
 ! D13   D(31,2,3,5)           179.413          -DE/DX =    0.0                 !
 ! D14   D(32,2,3,4)           114.8555         -DE/DX =    0.0                 !
 ! D15   D(32,2,3,5)           -65.0254         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)           -179.8346         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,33)             1.5858         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)              0.0618         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,33)          -178.5177         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)            179.9113         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,34)            -0.9693         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.0024         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,34)           179.1218         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)             -0.1041         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,81)           177.2532         -DE/DX =    0.0                 !
 ! D26   D(33,4,7,6)           178.5947         -DE/DX =    0.0                 !
 ! D27   D(33,4,7,81)           -4.0481         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)             -0.0691         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,35)          -179.9979         -DE/DX =    0.0                 !
 ! D30   D(34,5,6,7)          -179.1852         -DE/DX =    0.0                 !
 ! D31   D(34,5,6,35)            0.886          -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)              0.1049         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,81)          -177.3452         -DE/DX =    0.0                 !
 ! D34   D(35,6,7,4)          -179.9684         -DE/DX =    0.0                 !
 ! D35   D(35,6,7,81)            2.5815         -DE/DX =    0.0                 !
 ! D36   D(4,7,81,20)          114.6011         -DE/DX =    0.0                 !
 ! D37   D(4,7,81,27)         -149.6867         -DE/DX =    0.0                 !
 ! D38   D(4,7,81,59)           25.124          -DE/DX =    0.0                 !
 ! D39   D(4,7,81,67)          -59.5864         -DE/DX =    0.0                 !
 ! D40   D(6,7,81,20)          -68.5134         -DE/DX =    0.0                 !
 ! D41   D(6,7,81,27)           27.1989         -DE/DX =    0.0                 !
 ! D42   D(6,7,81,59)         -157.9905         -DE/DX =    0.0                 !
 ! D43   D(6,7,81,67)          117.2991         -DE/DX =    0.0                 !
 ! D44   D(36,8,9,10)           61.1107         -DE/DX =    0.0                 !
 ! D45   D(36,8,9,39)         -177.4401         -DE/DX =    0.0                 !
 ! D46   D(36,8,9,40)          -59.8228         -DE/DX =    0.0                 !
 ! D47   D(37,8,9,10)          -59.2568         -DE/DX =    0.0                 !
 ! D48   D(37,8,9,39)           62.1923         -DE/DX =    0.0                 !
 ! D49   D(37,8,9,40)          179.8096         -DE/DX =    0.0                 !
 ! D50   D(38,8,9,10)         -178.9229         -DE/DX =    0.0                 !
 ! D51   D(38,8,9,39)          -57.4738         -DE/DX =    0.0                 !
 ! D52   D(38,8,9,40)           60.1436         -DE/DX =    0.0                 !
 ! D53   D(8,9,10,11)          -60.6701         -DE/DX =    0.0                 !
 ! D54   D(8,9,10,41)           60.7832         -DE/DX =    0.0                 !
 ! D55   D(8,9,10,42)         -179.9148         -DE/DX =    0.0                 !
 ! D56   D(39,9,10,11)         177.3601         -DE/DX =    0.0                 !
 ! D57   D(39,9,10,41)         -61.1866         -DE/DX =    0.0                 !
 ! D58   D(39,9,10,42)          58.1154         -DE/DX =    0.0                 !
 ! D59   D(40,9,10,11)          60.9091         -DE/DX =    0.0                 !
 ! D60   D(40,9,10,41)        -177.6376         -DE/DX =    0.0                 !
 ! D61   D(40,9,10,42)         -58.3357         -DE/DX =    0.0                 !
 ! D62   D(9,10,11,12)         -53.8486         -DE/DX =    0.0                 !
 ! D63   D(9,10,11,13)         123.633          -DE/DX =    0.0                 !
 ! D64   D(41,10,11,12)       -176.4331         -DE/DX =    0.0                 !
 ! D65   D(41,10,11,13)          1.0485         -DE/DX =    0.0                 !
 ! D66   D(42,10,11,12)         65.8882         -DE/DX =    0.0                 !
 ! D67   D(42,10,11,13)       -116.6302         -DE/DX =    0.0                 !
 ! D68   D(10,11,12,60)        170.1956         -DE/DX =    0.0                 !
 ! D69   D(13,11,12,60)         -7.1306         -DE/DX =    0.0                 !
 ! D70   D(10,11,13,61)       -171.0627         -DE/DX =    0.0                 !
 ! D71   D(12,11,13,61)          6.4131         -DE/DX =    0.0                 !
 ! D72   D(11,12,60,59)          4.5224         -DE/DX =    0.0                 !
 ! D73   D(11,13,59,60)         -2.6757         -DE/DX =    0.0                 !
 ! D74   D(11,13,59,81)        134.753          -DE/DX =    0.0                 !
 ! D75   D(43,14,15,16)        -59.2848         -DE/DX =    0.0                 !
 ! D76   D(43,14,15,46)         62.2278         -DE/DX =    0.0                 !
 ! D77   D(43,14,15,47)        178.0055         -DE/DX =    0.0                 !
 ! D78   D(44,14,15,16)       -179.1705         -DE/DX =    0.0                 !
 ! D79   D(44,14,15,46)        -57.6579         -DE/DX =    0.0                 !
 ! D80   D(44,14,15,47)         58.1198         -DE/DX =    0.0                 !
 ! D81   D(45,14,15,16)         61.4589         -DE/DX =    0.0                 !
 ! D82   D(45,14,15,46)       -177.0285         -DE/DX =    0.0                 !
 ! D83   D(45,14,15,47)        -61.2509         -DE/DX =    0.0                 !
 ! D84   D(14,15,16,17)        -13.6673         -DE/DX =    0.0                 !
 ! D85   D(14,15,16,18)        165.1763         -DE/DX =    0.0                 !
 ! D86   D(46,15,16,17)       -135.1304         -DE/DX =    0.0                 !
 ! D87   D(46,15,16,18)         43.7132         -DE/DX =    0.0                 !
 ! D88   D(47,15,16,17)        108.7986         -DE/DX =    0.0                 !
 ! D89   D(47,15,16,18)        -72.3579         -DE/DX =    0.0                 !
 ! D90   D(15,16,17,20)        178.6522         -DE/DX =    0.0                 !
 ! D91   D(15,16,17,48)          0.8416         -DE/DX =    0.0                 !
 ! D92   D(18,16,17,20)         -0.3374         -DE/DX =    0.0                 !
 ! D93   D(18,16,17,48)       -178.1479         -DE/DX =    0.0                 !
 ! D94   D(15,16,18,19)       -178.5961         -DE/DX =    0.0                 !
 ! D95   D(15,16,18,49)         -0.8749         -DE/DX =    0.0                 !
 ! D96   D(17,16,18,19)          0.5295         -DE/DX =    0.0                 !
 ! D97   D(17,16,18,49)        178.2507         -DE/DX =    0.0                 !
 ! D98   D(16,17,20,19)          0.0228         -DE/DX =    0.0                 !
 ! D99   D(16,17,20,81)       -167.3931         -DE/DX =    0.0                 !
 ! D100  D(48,17,20,19)        178.0345         -DE/DX =    0.0                 !
 ! D101  D(48,17,20,81)         10.6186         -DE/DX =    0.0                 !
 ! D102  D(16,18,19,20)         -0.5411         -DE/DX =    0.0                 !
 ! D103  D(16,18,19,50)        176.4722         -DE/DX =    0.0                 !
 ! D104  D(49,18,19,20)       -178.2602         -DE/DX =    0.0                 !
 ! D105  D(49,18,19,50)         -1.2469         -DE/DX =    0.0                 !
 ! D106  D(18,19,20,17)          0.3172         -DE/DX =    0.0                 !
 ! D107  D(18,19,20,81)        167.768          -DE/DX =    0.0                 !
 ! D108  D(50,19,20,17)       -176.7267         -DE/DX =    0.0                 !
 ! D109  D(50,19,20,81)         -9.2759         -DE/DX =    0.0                 !
 ! D110  D(17,20,81,7)         -29.2324         -DE/DX =    0.0                 !
 ! D111  D(17,20,81,27)       -118.7444         -DE/DX =    0.0                 !
 ! D112  D(17,20,81,59)         66.3595         -DE/DX =    0.0                 !
 ! D113  D(17,20,81,63)        158.6624         -DE/DX =    0.0                 !
 ! D114  D(19,20,81,7)         165.6283         -DE/DX =    0.0                 !
 ! D115  D(19,20,81,27)         76.1162         -DE/DX =    0.0                 !
 ! D116  D(19,20,81,59)        -98.7799         -DE/DX =    0.0                 !
 ! D117  D(19,20,81,63)         -6.4769         -DE/DX =    0.0                 !
 ! D118  D(51,21,22,23)        -60.2692         -DE/DX =    0.0                 !
 ! D119  D(51,21,22,54)        177.9759         -DE/DX =    0.0                 !
 ! D120  D(51,21,22,55)         62.0569         -DE/DX =    0.0                 !
 ! D121  D(52,21,22,23)         60.4928         -DE/DX =    0.0                 !
 ! D122  D(52,21,22,54)        -61.2621         -DE/DX =    0.0                 !
 ! D123  D(52,21,22,55)       -177.1811         -DE/DX =    0.0                 !
 ! D124  D(53,21,22,23)       -179.5453         -DE/DX =    0.0                 !
 ! D125  D(53,21,22,54)         58.6998         -DE/DX =    0.0                 !
 ! D126  D(53,21,22,55)        -57.2192         -DE/DX =    0.0                 !
 ! D127  D(21,22,23,24)         27.4809         -DE/DX =    0.0                 !
 ! D128  D(21,22,23,25)       -152.4634         -DE/DX =    0.0                 !
 ! D129  D(54,22,23,24)        149.1203         -DE/DX =    0.0                 !
 ! D130  D(54,22,23,25)        -30.824          -DE/DX =    0.0                 !
 ! D131  D(55,22,23,24)        -94.4223         -DE/DX =    0.0                 !
 ! D132  D(55,22,23,25)         85.6334         -DE/DX =    0.0                 !
 ! D133  D(22,23,24,27)       -179.5221         -DE/DX =    0.0                 !
 ! D134  D(22,23,24,56)         -0.0422         -DE/DX =    0.0                 !
 ! D135  D(25,23,24,27)          0.4297         -DE/DX =    0.0                 !
 ! D136  D(25,23,24,56)        179.9095         -DE/DX =    0.0                 !
 ! D137  D(22,23,25,26)        179.5146         -DE/DX =    0.0                 !
 ! D138  D(22,23,25,57)          0.7375         -DE/DX =    0.0                 !
 ! D139  D(24,23,25,26)         -0.4426         -DE/DX =    0.0                 !
 ! D140  D(24,23,25,57)       -179.2197         -DE/DX =    0.0                 !
 ! D141  D(23,24,27,26)         -0.2618         -DE/DX =    0.0                 !
 ! D142  D(23,24,27,81)        175.0327         -DE/DX =    0.0                 !
 ! D143  D(56,24,27,26)       -179.7878         -DE/DX =    0.0                 !
 ! D144  D(56,24,27,81)         -4.4933         -DE/DX =    0.0                 !
 ! D145  D(23,25,26,27)          0.2996         -DE/DX =    0.0                 !
 ! D146  D(23,25,26,58)       -178.1621         -DE/DX =    0.0                 !
 ! D147  D(57,25,26,27)        179.0773         -DE/DX =    0.0                 !
 ! D148  D(57,25,26,58)          0.6156         -DE/DX =    0.0                 !
 ! D149  D(25,26,27,24)         -0.0257         -DE/DX =    0.0                 !
 ! D150  D(25,26,27,81)       -175.6317         -DE/DX =    0.0                 !
 ! D151  D(58,26,27,24)        178.4474         -DE/DX =    0.0                 !
 ! D152  D(58,26,27,81)          2.8414         -DE/DX =    0.0                 !
 ! D153  D(24,27,81,7)         -87.4431         -DE/DX =    0.0                 !
 ! D154  D(24,27,81,20)          9.7786         -DE/DX =    0.0                 !
 ! D155  D(24,27,81,63)         94.9956         -DE/DX =    0.0                 !
 ! D156  D(24,27,81,67)       -179.283          -DE/DX =    0.0                 !
 ! D157  D(26,27,81,7)          87.1448         -DE/DX =    0.0                 !
 ! D158  D(26,27,81,20)       -175.6335         -DE/DX =    0.0                 !
 ! D159  D(26,27,81,63)        -90.4165         -DE/DX =    0.0                 !
 ! D160  D(26,27,81,67)         -4.695          -DE/DX =    0.0                 !
 ! D161  D(61,59,60,12)          0.069          -DE/DX =    0.0                 !
 ! D162  D(81,59,60,12)       -144.9726         -DE/DX =    0.0                 !
 ! D163  D(60,59,81,7)          99.7414         -DE/DX =    0.0                 !
 ! D164  D(60,59,81,20)          2.5206         -DE/DX =    0.0                 !
 ! D165  D(60,59,81,63)        -83.4082         -DE/DX =    0.0                 !
 ! D166  D(60,59,81,67)       -168.9443         -DE/DX =    0.0                 !
 ! D167  D(61,59,81,7)         -35.9484         -DE/DX =    0.0                 !
 ! D168  D(61,59,81,20)       -133.1692         -DE/DX =    0.0                 !
 ! D169  D(61,59,81,63)        140.902          -DE/DX =    0.0                 !
 ! D170  D(61,59,81,67)         55.366          -DE/DX =    0.0                 !
 ! D171  D(64,62,63,81)         47.3899         -DE/DX =    0.0                 !
 ! D172  D(77,62,63,81)       -133.5015         -DE/DX =    0.0                 !
 ! D173  D(63,62,64,65)          5.1681         -DE/DX =    0.0                 !
 ! D174  D(63,62,64,71)       -177.912          -DE/DX =    0.0                 !
 ! D175  D(77,62,64,65)       -173.9837         -DE/DX =    0.0                 !
 ! D176  D(77,62,64,71)          2.9362         -DE/DX =    0.0                 !
 ! D177  D(63,62,77,78)        -66.1839         -DE/DX =    0.0                 !
 ! D178  D(63,62,77,79)         50.9852         -DE/DX =    0.0                 !
 ! D179  D(63,62,77,80)        172.8412         -DE/DX =    0.0                 !
 ! D180  D(64,62,77,78)        112.9686         -DE/DX =    0.0                 !
 ! D181  D(64,62,77,79)       -129.8623         -DE/DX =    0.0                 !
 ! D182  D(64,62,77,80)         -8.0063         -DE/DX =    0.0                 !
 ! D183  D(62,63,81,20)        177.4578         -DE/DX =    0.0                 !
 ! D184  D(62,63,81,27)         81.0869         -DE/DX =    0.0                 !
 ! D185  D(62,63,81,59)        -93.942          -DE/DX =    0.0                 !
 ! D186  D(62,63,81,67)         -9.5699         -DE/DX =    0.0                 !
 ! D187  D(62,64,65,66)        -87.693          -DE/DX =    0.0                 !
 ! D188  D(62,64,65,69)         28.3828         -DE/DX =    0.0                 !
 ! D189  D(62,64,65,70)        147.6047         -DE/DX =    0.0                 !
 ! D190  D(71,64,65,66)         95.3798         -DE/DX =    0.0                 !
 ! D191  D(71,64,65,69)       -148.5444         -DE/DX =    0.0                 !
 ! D192  D(71,64,65,70)        -29.3226         -DE/DX =    0.0                 !
 ! D193  D(64,65,66,67)         49.8834         -DE/DX =    0.0                 !
 ! D194  D(64,65,66,68)       -132.4046         -DE/DX =    0.0                 !
 ! D195  D(69,65,66,67)        -68.9442         -DE/DX =    0.0                 !
 ! D196  D(69,65,66,68)        108.7678         -DE/DX =    0.0                 !
 ! D197  D(70,65,66,67)        173.367          -DE/DX =    0.0                 !
 ! D198  D(70,65,66,68)         -8.9211         -DE/DX =    0.0                 !
 ! D199  D(65,66,67,81)         50.2313         -DE/DX =    0.0                 !
 ! D200  D(68,66,67,81)       -127.3563         -DE/DX =    0.0                 !
 ! D201  D(65,66,68,72)          0.1603         -DE/DX =    0.0                 !
 ! D202  D(65,66,68,73)       -168.3942         -DE/DX =    0.0                 !
 ! D203  D(67,66,68,72)        177.8397         -DE/DX =    0.0                 !
 ! D204  D(67,66,68,73)          9.2852         -DE/DX =    0.0                 !
 ! D205  D(66,67,81,7)         124.128          -DE/DX =    0.0                 !
 ! D206  D(66,67,81,27)       -147.0887         -DE/DX =    0.0                 !
 ! D207  D(66,67,81,59)         28.5721         -DE/DX =    0.0                 !
 ! D208  D(66,67,81,63)        -64.058          -DE/DX =    0.0                 !
 ! D209  D(66,68,73,74)       -139.6424         -DE/DX =    0.0                 !
 ! D210  D(66,68,73,75)        -19.699          -DE/DX =    0.0                 !
 ! D211  D(66,68,73,76)         99.1272         -DE/DX =    0.0                 !
 ! D212  D(72,68,73,74)         51.6924         -DE/DX =    0.0                 !
 ! D213  D(72,68,73,75)        171.6357         -DE/DX =    0.0                 !
 ! D214  D(72,68,73,76)        -69.5381         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CoN8O5(1+,2)
 Framework group  C1[X(C24H43CoN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.129986   -2.721425   -3.374382
      2          6           0       -3.383422   -1.373121   -3.550631
      3          6           0       -2.129440   -1.258161   -2.727322
      4          6           0       -1.724653   -0.344243   -1.763881
      5          7           0       -1.064809   -2.166289   -2.832034
      6          6           0       -0.076826   -1.783732   -1.952882
      7          7           0       -0.445396   -0.680111   -1.289898
      8          6           0       -5.233880   -0.761958   -0.114747
      9          6           0       -5.852245    0.287655    0.833928
     10          6           0       -5.154403    1.668268    0.740140
     11          6           0       -3.683867    1.555106    1.117663
     12          8           0       -3.312180    1.041714    2.213063
     13          8           0       -2.802236    1.986359    0.192208
     14          6           0       -2.248977   -3.816033    3.274559
     15          6           0       -0.824312   -3.584564    3.824286
     16          6           0       -0.046911   -2.545022    3.058544
     17          6           0       -0.245476   -1.929111    1.832273
     18          7           0        1.131618   -1.967142    3.561144
     19          6           0        1.595315   -1.037822    2.662327
     20          7           0        0.779377   -0.997568    1.600166
     21          6           0        4.645846   -4.046397   -1.286804
     22          6           0        5.121749   -2.652337   -1.750117
     23          6           0        4.095269   -1.581006   -1.496336
     24          6           0        3.087461   -1.464351   -0.550406
     25          7           0        3.998022   -0.413904   -2.268070
     26          6           0        2.959820    0.350825   -1.791093
     27          7           0        2.391336   -0.265390   -0.748032
     28          1           0       -5.046603   -2.729512   -3.975755
     29          1           0       -4.406544   -2.880293   -2.326119
     30          1           0       -3.517231   -3.573849   -3.698836
     31          1           0       -4.048225   -0.550403   -3.265928
     32          1           0       -3.148578   -1.227049   -4.616021
     33          1           0       -2.264774    0.503369   -1.371860
     34          1           0       -1.036891   -2.973328   -3.441104
     35          1           0        0.853825   -2.312948   -1.833608
     36          1           0       -4.178564   -0.939669    0.126475
     37          1           0       -5.295731   -0.429032   -1.160427
     38          1           0       -5.765806   -1.719345   -0.033940
     39          1           0       -6.918918    0.413957    0.601813
     40          1           0       -5.782544   -0.066773    1.869852
     41          1           0       -5.235162    2.082860   -0.270675
     42          1           0       -5.638352    2.365735    1.437527
     43          1           0       -2.836061   -2.890738    3.300134
     44          1           0       -2.767834   -4.568602    3.878644
     45          1           0       -2.222400   -4.178918    2.239240
     46          1           0       -0.895407   -3.273839    4.877447
     47          1           0       -0.273944   -4.537905    3.818393
     48          1           0       -1.049759   -2.060858    1.129507
     49          1           0        1.550245   -2.175832    4.458692
     50          1           0        2.451390   -0.399446    2.804704
     51          1           0        4.435831   -4.058056   -0.210305
     52          1           0        3.735921   -4.350738   -1.817735
     53          1           0        5.420532   -4.796970   -1.479902
     54          1           0        5.356918   -2.687590   -2.823867
     55          1           0        6.061139   -2.401373   -1.235845
     56          1           0        2.815753   -2.146920    0.235607
     57          1           0        4.583771   -0.181615   -3.060024
     58          1           0        2.632628    1.288983   -2.205410
     59          8           0       -0.672816    1.259573    1.061097
     60          1           0       -0.984380    0.866295    1.902744
     61          1           0       -1.698915    1.675614    0.550719
     62          6           0        3.083863    2.679230    1.331144
     63          8           0        2.489155    1.598345    1.607870
     64          7           0        2.406580    3.776304    0.862083
     65          6           0        0.945648    3.812469    0.753880
     66          6           0        0.420411    3.267211   -0.579474
     67          8           0        0.815566    2.135389   -1.027916
     68          7           0       -0.503012    4.011573   -1.220724
     69          1           0        0.510887    3.149317    1.512184
     70          1           0        0.598380    4.836336    0.930386
     71          1           0        2.931024    4.609360    0.624082
     72          1           0       -0.795495    4.883789   -0.792564
     73          6           0       -1.289720    3.532503   -2.372369
     74          1           0       -1.383675    4.330729   -3.115726
     75          1           0       -0.775783    2.677380   -2.814927
     76          1           0       -2.279404    3.214411   -2.025300
     77          6           0        4.582744    2.835699    1.520077
     78          1           0        4.816688    2.784712    2.590074
     79          1           0        5.096158    2.001234    1.031569
     80          1           0        4.972913    3.778943    1.123554
     81         27           0        0.790481    0.402116    0.173306
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1009221      0.0743004      0.0675115

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.22162 -19.21462 -19.17168 -19.17065 -19.15725
 Alpha  occ. eigenvalues --  -14.49612 -14.48333 -14.47461 -14.47089 -14.46741
 Alpha  occ. eigenvalues --  -14.44939 -14.43888 -14.42151 -10.41451 -10.41008
 Alpha  occ. eigenvalues --  -10.35765 -10.35686 -10.34722 -10.34057 -10.33881
 Alpha  occ. eigenvalues --  -10.33334 -10.32709 -10.31575 -10.31117 -10.30070
 Alpha  occ. eigenvalues --  -10.29892 -10.29851 -10.28906 -10.28367 -10.28184
 Alpha  occ. eigenvalues --  -10.27790 -10.26993 -10.25449 -10.25123 -10.23650
 Alpha  occ. eigenvalues --  -10.23376 -10.22541  -3.82537  -2.52081  -2.51900
 Alpha  occ. eigenvalues --   -2.51434  -1.14922  -1.13975  -1.13370  -1.12106
 Alpha  occ. eigenvalues --   -1.10987  -1.10937  -1.03423  -1.03013  -1.02951
 Alpha  occ. eigenvalues --   -1.00643  -0.99286  -0.97955  -0.96814  -0.89732
 Alpha  occ. eigenvalues --   -0.88175  -0.87385  -0.86993  -0.83788  -0.83173
 Alpha  occ. eigenvalues --   -0.82854  -0.81692  -0.81181  -0.78416  -0.75264
 Alpha  occ. eigenvalues --   -0.74173  -0.73267  -0.72602  -0.72071  -0.71910
 Alpha  occ. eigenvalues --   -0.70398  -0.70294  -0.69708  -0.69281  -0.67789
 Alpha  occ. eigenvalues --   -0.67743  -0.65880  -0.64614  -0.63280  -0.63190
 Alpha  occ. eigenvalues --   -0.62303  -0.60657  -0.59622  -0.58329  -0.57450
 Alpha  occ. eigenvalues --   -0.56596  -0.56113  -0.55401  -0.55095  -0.54846
 Alpha  occ. eigenvalues --   -0.54615  -0.54510  -0.54002  -0.53821  -0.53383
 Alpha  occ. eigenvalues --   -0.52950  -0.52906  -0.52566  -0.52432  -0.51844
 Alpha  occ. eigenvalues --   -0.51499  -0.51285  -0.51205  -0.50996  -0.50831
 Alpha  occ. eigenvalues --   -0.50524  -0.50357  -0.49843  -0.49499  -0.49355
 Alpha  occ. eigenvalues --   -0.48511  -0.47289  -0.47142  -0.46640  -0.46227
 Alpha  occ. eigenvalues --   -0.46008  -0.45895  -0.45761  -0.45341  -0.45079
 Alpha  occ. eigenvalues --   -0.44798  -0.44199  -0.44081  -0.43685  -0.43410
 Alpha  occ. eigenvalues --   -0.43216  -0.42850  -0.42683  -0.41600  -0.40591
 Alpha  occ. eigenvalues --   -0.39997  -0.39730  -0.39296  -0.38561  -0.38243
 Alpha  occ. eigenvalues --   -0.37987  -0.37082  -0.36831  -0.35960  -0.35601
 Alpha  occ. eigenvalues --   -0.34423  -0.33922  -0.33346  -0.32457  -0.32282
 Alpha  occ. eigenvalues --   -0.31601  -0.30894  -0.30641  -0.29634  -0.29231
 Alpha virt. eigenvalues --   -0.12943  -0.09866  -0.09600  -0.08763  -0.08380
 Alpha virt. eigenvalues --   -0.07735  -0.06411  -0.06054  -0.05773  -0.05234
 Alpha virt. eigenvalues --   -0.04284  -0.03575  -0.03281  -0.02106  -0.01469
 Alpha virt. eigenvalues --   -0.00175   0.00125   0.00437   0.00683   0.02734
 Alpha virt. eigenvalues --    0.02856   0.03243   0.03843   0.04099   0.04719
 Alpha virt. eigenvalues --    0.04945   0.05890   0.05960   0.06578   0.06792
 Alpha virt. eigenvalues --    0.07135   0.07689   0.07799   0.07928   0.08109
 Alpha virt. eigenvalues --    0.08197   0.08996   0.09174   0.09250   0.09670
 Alpha virt. eigenvalues --    0.09865   0.10060   0.10370   0.10565   0.10772
 Alpha virt. eigenvalues --    0.10929   0.11232   0.11559   0.11894   0.11956
 Alpha virt. eigenvalues --    0.12322   0.12449   0.12533   0.12762   0.13078
 Alpha virt. eigenvalues --    0.13132   0.13315   0.13711   0.13740   0.14032
 Alpha virt. eigenvalues --    0.14149   0.14389   0.14563   0.14851   0.14963
 Alpha virt. eigenvalues --    0.14995   0.15830   0.16148   0.16354   0.16496
 Alpha virt. eigenvalues --    0.16661   0.17165   0.17303   0.17690   0.18060
 Alpha virt. eigenvalues --    0.18832   0.19023   0.19388   0.19945   0.20325
 Alpha virt. eigenvalues --    0.20404   0.20588   0.20598   0.20832   0.21034
 Alpha virt. eigenvalues --    0.21634   0.21803   0.22223   0.22345   0.22418
 Alpha virt. eigenvalues --    0.23343   0.23405   0.23813   0.24351   0.24604
 Alpha virt. eigenvalues --    0.24878   0.25239   0.25562   0.25937   0.26139
 Alpha virt. eigenvalues --    0.26190   0.26798   0.27176   0.27346   0.27775
 Alpha virt. eigenvalues --    0.28085   0.28409   0.28616   0.28997   0.29695
 Alpha virt. eigenvalues --    0.30272   0.31099   0.31165   0.31513   0.31905
 Alpha virt. eigenvalues --    0.32496   0.32854   0.33326   0.34352   0.34420
 Alpha virt. eigenvalues --    0.35082   0.35179   0.35539   0.35751   0.36311
 Alpha virt. eigenvalues --    0.36352   0.36751   0.37249   0.37414   0.37777
 Alpha virt. eigenvalues --    0.37914   0.38608   0.38872   0.39114   0.39656
 Alpha virt. eigenvalues --    0.39840   0.40006   0.40619   0.40786   0.41176
 Alpha virt. eigenvalues --    0.41495   0.41788   0.42242   0.42594   0.43001
 Alpha virt. eigenvalues --    0.43342   0.44100   0.44470   0.45002   0.45156
 Alpha virt. eigenvalues --    0.45827   0.46696   0.46850   0.47405   0.47815
 Alpha virt. eigenvalues --    0.48861   0.49295   0.49551   0.50393   0.50899
 Alpha virt. eigenvalues --    0.51490   0.52305   0.52770   0.52981   0.53637
 Alpha virt. eigenvalues --    0.54497   0.56128   0.56230   0.57421   0.57675
 Alpha virt. eigenvalues --    0.58654   0.59307   0.61366   0.63935   0.65541
 Alpha virt. eigenvalues --    0.65894   0.67755   0.67898   0.68351   0.69408
 Alpha virt. eigenvalues --    0.71341   0.72822   0.73084   0.73368   0.74682
 Alpha virt. eigenvalues --    0.75305   0.75497   0.76379   0.77874   0.78138
 Alpha virt. eigenvalues --    0.79021   0.79896   0.80272   0.81082   0.81444
 Alpha virt. eigenvalues --    0.83602   0.83740   0.84877   0.86015   0.86556
 Alpha virt. eigenvalues --    0.87216   0.88641   0.89519   0.90424   0.91279
 Alpha virt. eigenvalues --    0.92604   0.92963   0.94433   0.94746   0.95881
 Alpha virt. eigenvalues --    0.96249   0.96564   0.97434   0.97508   0.99348
 Alpha virt. eigenvalues --    0.99643   0.99846   1.00506   1.01038   1.01499
 Alpha virt. eigenvalues --    1.02651   1.02824   1.03184   1.03889   1.04143
 Alpha virt. eigenvalues --    1.04698   1.04798   1.05063   1.05501   1.05701
 Alpha virt. eigenvalues --    1.06421   1.06552   1.07299   1.07323   1.07504
 Alpha virt. eigenvalues --    1.08029   1.08332   1.08966   1.09882   1.10196
 Alpha virt. eigenvalues --    1.10647   1.11177   1.11625   1.12291   1.12732
 Alpha virt. eigenvalues --    1.13739   1.14440   1.15309   1.16749   1.17201
 Alpha virt. eigenvalues --    1.17462   1.18092   1.18096   1.19283   1.20394
 Alpha virt. eigenvalues --    1.20656   1.21273   1.22431   1.23337   1.24206
 Alpha virt. eigenvalues --    1.24566   1.25163   1.26747   1.28328   1.29147
 Alpha virt. eigenvalues --    1.31296   1.33221   1.37729   1.37951   1.38695
 Alpha virt. eigenvalues --    1.40812   1.44398   1.44790   1.47151   1.47754
 Alpha virt. eigenvalues --    1.48196   1.50117   1.53261   1.56193   1.57605
 Alpha virt. eigenvalues --    1.58295   1.63220   1.69952   1.73888   1.77079
 Alpha virt. eigenvalues --    1.85316   1.88925   1.89675   2.01638   2.10011
 Alpha virt. eigenvalues --   12.07740
  Beta  occ. eigenvalues --  -19.22162 -19.21415 -19.17172 -19.17113 -19.15726
  Beta  occ. eigenvalues --  -14.49614 -14.48331 -14.47459 -14.47081 -14.46736
  Beta  occ. eigenvalues --  -14.44968 -14.43872 -14.42009 -10.41438 -10.40998
  Beta  occ. eigenvalues --  -10.35768 -10.35685 -10.34724 -10.34057 -10.33885
  Beta  occ. eigenvalues --  -10.33335 -10.32708 -10.31570 -10.31120 -10.30071
  Beta  occ. eigenvalues --  -10.29892 -10.29855 -10.28904 -10.28367 -10.28185
  Beta  occ. eigenvalues --  -10.27789 -10.26993 -10.25449 -10.25123 -10.23651
  Beta  occ. eigenvalues --  -10.23376 -10.22541  -3.77001  -2.49262  -2.46112
  Beta  occ. eigenvalues --   -2.42327  -1.14903  -1.13932  -1.13384  -1.12098
  Beta  occ. eigenvalues --   -1.10978  -1.10906  -1.03413  -1.03047  -1.02961
  Beta  occ. eigenvalues --   -1.00681  -0.99310  -0.97942  -0.96711  -0.89735
  Beta  occ. eigenvalues --   -0.88175  -0.87378  -0.86982  -0.83789  -0.83178
  Beta  occ. eigenvalues --   -0.82846  -0.81691  -0.81167  -0.78413  -0.75265
  Beta  occ. eigenvalues --   -0.74177  -0.73279  -0.72600  -0.72054  -0.71891
  Beta  occ. eigenvalues --   -0.70371  -0.70237  -0.69691  -0.69285  -0.67773
  Beta  occ. eigenvalues --   -0.67741  -0.65883  -0.64619  -0.63272  -0.63183
  Beta  occ. eigenvalues --   -0.62279  -0.60617  -0.59627  -0.58266  -0.57425
  Beta  occ. eigenvalues --   -0.56586  -0.56109  -0.55388  -0.55048  -0.54831
  Beta  occ. eigenvalues --   -0.54596  -0.54440  -0.53998  -0.53808  -0.53358
  Beta  occ. eigenvalues --   -0.52935  -0.52888  -0.52551  -0.52386  -0.51813
  Beta  occ. eigenvalues --   -0.51488  -0.51276  -0.51197  -0.50985  -0.50783
  Beta  occ. eigenvalues --   -0.50475  -0.50308  -0.49782  -0.49451  -0.49284
  Beta  occ. eigenvalues --   -0.48491  -0.47260  -0.47136  -0.46577  -0.46162
  Beta  occ. eigenvalues --   -0.45892  -0.45805  -0.45759  -0.45275  -0.45078
  Beta  occ. eigenvalues --   -0.44696  -0.44151  -0.44041  -0.43700  -0.43381
  Beta  occ. eigenvalues --   -0.43103  -0.42846  -0.42246  -0.41070  -0.39921
  Beta  occ. eigenvalues --   -0.39647  -0.39195  -0.39089  -0.38553  -0.38238
  Beta  occ. eigenvalues --   -0.37843  -0.36908  -0.36523  -0.35812  -0.35406
  Beta  occ. eigenvalues --   -0.33904  -0.33247  -0.32615  -0.32313  -0.31475
  Beta  occ. eigenvalues --   -0.31386  -0.29841  -0.29683  -0.29097
  Beta virt. eigenvalues --   -0.11425  -0.10098  -0.08998  -0.08489  -0.08072
  Beta virt. eigenvalues --   -0.07652  -0.06401  -0.06112  -0.05903  -0.05625
  Beta virt. eigenvalues --   -0.05063  -0.04257  -0.03559  -0.03231  -0.02070
  Beta virt. eigenvalues --   -0.01422  -0.00169   0.00207   0.00513   0.00703
  Beta virt. eigenvalues --    0.02737   0.02863   0.03254   0.03847   0.04116
  Beta virt. eigenvalues --    0.04726   0.04951   0.05893   0.05965   0.06580
  Beta virt. eigenvalues --    0.06844   0.07153   0.07697   0.07831   0.07939
  Beta virt. eigenvalues --    0.08116   0.08239   0.09010   0.09181   0.09253
  Beta virt. eigenvalues --    0.09675   0.09880   0.10073   0.10374   0.10569
  Beta virt. eigenvalues --    0.10788   0.10934   0.11243   0.11570   0.11903
  Beta virt. eigenvalues --    0.11997   0.12348   0.12477   0.12553   0.12767
  Beta virt. eigenvalues --    0.13095   0.13137   0.13327   0.13723   0.13784
  Beta virt. eigenvalues --    0.14069   0.14153   0.14393   0.14598   0.14854
  Beta virt. eigenvalues --    0.14974   0.15021   0.15870   0.16219   0.16370
  Beta virt. eigenvalues --    0.16525   0.16690   0.17175   0.17326   0.17707
  Beta virt. eigenvalues --    0.18119   0.18836   0.19048   0.19413   0.19954
  Beta virt. eigenvalues --    0.20355   0.20415   0.20602   0.20612   0.20851
  Beta virt. eigenvalues --    0.21044   0.21661   0.21823   0.22251   0.22358
  Beta virt. eigenvalues --    0.22435   0.23361   0.23454   0.23830   0.24375
  Beta virt. eigenvalues --    0.24736   0.24894   0.25251   0.25579   0.25944
  Beta virt. eigenvalues --    0.26170   0.26252   0.26814   0.27188   0.27387
  Beta virt. eigenvalues --    0.27825   0.28097   0.28426   0.28630   0.29139
  Beta virt. eigenvalues --    0.29754   0.30296   0.31135   0.31177   0.31541
  Beta virt. eigenvalues --    0.31925   0.32537   0.32863   0.33358   0.34358
  Beta virt. eigenvalues --    0.34476   0.35111   0.35213   0.35603   0.35763
  Beta virt. eigenvalues --    0.36328   0.36363   0.36778   0.37265   0.37440
  Beta virt. eigenvalues --    0.37819   0.37922   0.38626   0.38892   0.39129
  Beta virt. eigenvalues --    0.39689   0.39861   0.40025   0.40644   0.40836
  Beta virt. eigenvalues --    0.41184   0.41530   0.41789   0.42254   0.42598
  Beta virt. eigenvalues --    0.43017   0.43361   0.44129   0.44508   0.45017
  Beta virt. eigenvalues --    0.45170   0.45857   0.46721   0.46865   0.47440
  Beta virt. eigenvalues --    0.47860   0.48866   0.49342   0.49583   0.50420
  Beta virt. eigenvalues --    0.50912   0.51509   0.52313   0.52792   0.53008
  Beta virt. eigenvalues --    0.53675   0.54519   0.56150   0.56251   0.57434
  Beta virt. eigenvalues --    0.57689   0.58668   0.59328   0.61405   0.64006
  Beta virt. eigenvalues --    0.65564   0.65938   0.67774   0.67934   0.68391
  Beta virt. eigenvalues --    0.69445   0.71363   0.72856   0.73104   0.73384
  Beta virt. eigenvalues --    0.74699   0.75356   0.75513   0.76398   0.77969
  Beta virt. eigenvalues --    0.78192   0.79078   0.79929   0.80312   0.81215
  Beta virt. eigenvalues --    0.81487   0.83648   0.83774   0.84943   0.86322
  Beta virt. eigenvalues --    0.86593   0.87255   0.88674   0.89567   0.90540
  Beta virt. eigenvalues --    0.91308   0.92649   0.93027   0.94515   0.94842
  Beta virt. eigenvalues --    0.96066   0.96396   0.96717   0.97481   0.97786
  Beta virt. eigenvalues --    0.99374   0.99768   0.99889   1.00557   1.01121
  Beta virt. eigenvalues --    1.01526   1.02727   1.02890   1.03223   1.03945
  Beta virt. eigenvalues --    1.04160   1.04705   1.04817   1.05079   1.05561
  Beta virt. eigenvalues --    1.05922   1.06450   1.06572   1.07312   1.07412
  Beta virt. eigenvalues --    1.07659   1.08039   1.08352   1.08978   1.09904
  Beta virt. eigenvalues --    1.10211   1.10727   1.11197   1.11639   1.12337
  Beta virt. eigenvalues --    1.12796   1.13906   1.14505   1.15337   1.16832
  Beta virt. eigenvalues --    1.17212   1.17534   1.18166   1.18205   1.19357
  Beta virt. eigenvalues --    1.20528   1.20735   1.21529   1.22540   1.23436
  Beta virt. eigenvalues --    1.24588   1.24768   1.25283   1.27018   1.28492
  Beta virt. eigenvalues --    1.29349   1.31375   1.33330   1.37781   1.37976
  Beta virt. eigenvalues --    1.38701   1.40831   1.44469   1.44832   1.47158
  Beta virt. eigenvalues --    1.47760   1.48205   1.50139   1.53285   1.56236
  Beta virt. eigenvalues --    1.57618   1.58488   1.63256   1.70029   1.73910
  Beta virt. eigenvalues --    1.77171   1.85327   1.89005   1.89682   2.01683
  Beta virt. eigenvalues --    2.10001  12.05628
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.628098   0.000050
     2  C   -0.457517   0.000238
     3  C    0.372765   0.002340
     4  C   -0.394652  -0.003050
     5  N   -0.420266   0.000076
     6  C   -0.108252  -0.005547
     7  N   -0.133249   0.041440
     8  C   -0.627918  -0.000003
     9  C   -0.329956   0.000004
    10  C   -0.404290  -0.000162
    11  C    0.245769   0.000222
    12  O   -0.366665  -0.000344
    13  O   -0.534306  -0.001420
    14  C   -0.619406   0.000013
    15  C   -0.427589  -0.000047
    16  C    0.324475   0.000602
    17  C   -0.292652  -0.001853
    18  N   -0.403715   0.000098
    19  C   -0.086016  -0.003257
    20  N   -0.216157   0.010009
    21  C   -0.615272   0.000004
    22  C   -0.433115  -0.000110
    23  C    0.318938   0.000194
    24  C   -0.301219  -0.001237
    25  N   -0.404278  -0.000531
    26  C   -0.077379  -0.002173
    27  N   -0.176743  -0.010668
    28  H    0.225594   0.000043
    29  H    0.231546  -0.000001
    30  H    0.179374  -0.000003
    31  H    0.222428   0.000027
    32  H    0.210812   0.000094
    33  H    0.335348   0.000500
    34  H    0.321114   0.001384
    35  H    0.262673   0.000827
    36  H    0.217407   0.000000
    37  H    0.178869   0.000000
    38  H    0.197041   0.000000
    39  H    0.188688  -0.000002
    40  H    0.213196   0.000001
    41  H    0.193782   0.000009
    42  H    0.211491  -0.000011
    43  H    0.231991  -0.000001
    44  H    0.216965   0.000001
    45  H    0.197792   0.000000
    46  H    0.212854   0.000006
    47  H    0.220671   0.000030
    48  H    0.281074   0.000552
    49  H    0.332503   0.000583
    50  H    0.302313   0.000349
    51  H    0.204856  -0.000001
    52  H    0.206313  -0.000002
    53  H    0.223711   0.000001
    54  H    0.203898  -0.000023
    55  H    0.232076   0.000020
    56  H    0.281280  -0.000049
    57  H    0.332414  -0.000046
    58  H    0.293432   0.000050
    59  O   -0.783402  -0.017873
    60  H    0.408763   0.000409
    61  H    0.438994   0.000516
    62  C    0.373963   0.002432
    63  O   -0.311528   0.004223
    64  N   -0.357974   0.002353
    65  C   -0.460866  -0.001500
    66  C    0.469468   0.006725
    67  O   -0.367363  -0.004269
    68  N   -0.352029   0.002495
    69  H    0.339310   0.000069
    70  H    0.216511   0.000220
    71  H    0.315443  -0.000169
    72  H    0.322164  -0.000048
    73  C   -0.577858  -0.000240
    74  H    0.219377   0.000026
    75  H    0.261761   0.000067
    76  H    0.280209   0.000164
    77  C   -0.721784   0.000144
    78  H    0.256644   0.000123
    79  H    0.249695  -0.000033
    80  H    0.212433   0.000476
    81  Co   0.401330   0.974461
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.008414   0.000090
     2  C   -0.024277   0.000360
     3  C    0.372765   0.002340
     4  C   -0.059304  -0.002549
     5  N   -0.099151   0.001460
     6  C    0.154421  -0.004721
     7  N   -0.133249   0.041440
     8  C   -0.034602  -0.000002
     9  C    0.071928   0.000003
    10  C    0.000983  -0.000164
    11  C    0.245769   0.000222
    12  O   -0.366665  -0.000344
    13  O   -0.095312  -0.000904
    14  C    0.027342   0.000013
    15  C    0.005936  -0.000011
    16  C    0.324475   0.000602
    17  C   -0.011578  -0.001300
    18  N   -0.071212   0.000681
    19  C    0.216297  -0.002908
    20  N   -0.216157   0.010009
    21  C    0.019609   0.000001
    22  C    0.002858  -0.000113
    23  C    0.318938   0.000194
    24  C   -0.019939  -0.001286
    25  N   -0.071864  -0.000577
    26  C    0.216054  -0.002123
    27  N   -0.176743  -0.010668
    59  O   -0.374639  -0.017464
    62  C    0.373963   0.002432
    63  O   -0.311528   0.004223
    64  N   -0.042532   0.002184
    65  C    0.094955  -0.001211
    66  C    0.469468   0.006725
    67  O   -0.367363  -0.004269
    68  N   -0.029865   0.002447
    73  C    0.183488   0.000016
    77  C   -0.003012   0.000709
    81  Co   0.401330   0.974461
 Electronic spatial extent (au):  <R**2>=          19733.3952
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             10.5911    Y=             -0.2436    Z=             -4.3953  Tot=             11.4695
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -164.7250   YY=           -150.9657   ZZ=           -179.1437
   XY=              9.4777   XZ=              9.6443   YZ=             -5.8949
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.2198   YY=             13.9791   ZZ=            -14.1989
   XY=              9.4777   XZ=              9.6443   YZ=             -5.8949
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            216.2231  YYY=            211.3182  ZZZ=             23.5983  XYY=             81.4140
  XXY=             10.7258  XXZ=           -101.9762  XZZ=             83.3721  YZZ=           -103.6983
  YYZ=              4.3816  XYZ=             27.9192
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10811.8255 YYYY=          -6139.6250 ZZZZ=          -4957.9147 XXXY=            -21.1622
 XXXZ=           -199.4193 YYYX=            165.0865 YYYZ=            -39.0365 ZZZX=            201.5485
 ZZZY=           -233.5891 XXYY=          -2813.6462 XXZZ=          -2611.7798 YYZZ=          -1805.1164
 XXYZ=            161.8837 YYXZ=             77.5195 ZZXY=             41.1350
 N-N= 5.176535484072D+03 E-N=-1.476189532063D+04  KE= 1.831478334831D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00011       0.12496       0.04459       0.04168
     2  C(13)              0.00026       0.29782       0.10627       0.09934
     3  C(13)              0.00216       2.43004       0.86710       0.81057
     4  C(13)              0.00106       1.19493       0.42638       0.39859
     5  N(14)              0.00472       1.52556       0.54436       0.50887
     6  C(13)              0.00140       1.56909       0.55989       0.52339
     7  N(14)              0.09065      29.28826      10.45078       9.76951
     8  C(13)              0.00000      -0.00268      -0.00096      -0.00089
     9  C(13)              0.00001       0.01072       0.00383       0.00358
    10  C(13)             -0.00014      -0.15313      -0.05464      -0.05108
    11  C(13)              0.00010       0.10988       0.03921       0.03665
    12  O(17)             -0.00006       0.03739       0.01334       0.01247
    13  O(17)             -0.00018       0.10788       0.03849       0.03599
    14  C(13)              0.00002       0.01707       0.00609       0.00569
    15  C(13)             -0.00002      -0.02159      -0.00770      -0.00720
    16  C(13)              0.00029       0.32588       0.11628       0.10870
    17  C(13)             -0.00105      -1.17482      -0.41920      -0.39188
    18  N(14)              0.00252       0.81471       0.29071       0.27176
    19  C(13)              0.00216       2.42685       0.86596       0.80951
    20  N(14)              0.01212       3.91542       1.39712       1.30604
    21  C(13)              0.00000      -0.00425      -0.00152      -0.00142
    22  C(13)             -0.00007      -0.08263      -0.02949      -0.02756
    23  C(13)             -0.00028      -0.30929      -0.11036      -0.10317
    24  C(13)             -0.00069      -0.78071      -0.27858      -0.26042
    25  N(14)             -0.00060      -0.19374      -0.06913      -0.06463
    26  C(13)             -0.00095      -1.06740      -0.38088      -0.35605
    27  N(14)             -0.01479      -4.77816      -1.70497      -1.59382
    28  H(1)               0.00002       0.07768       0.02772       0.02591
    29  H(1)               0.00000      -0.00647      -0.00231      -0.00216
    30  H(1)               0.00000       0.00498       0.00178       0.00166
    31  H(1)               0.00001       0.06377       0.02275       0.02127
    32  H(1)               0.00004       0.16012       0.05713       0.05341
    33  H(1)               0.00023       1.05004       0.37468       0.35026
    34  H(1)               0.00032       1.44167       0.51442       0.48089
    35  H(1)               0.00023       1.01334       0.36158       0.33801
    36  H(1)               0.00000      -0.00092      -0.00033      -0.00031
    37  H(1)               0.00000       0.00007       0.00002       0.00002
    38  H(1)               0.00000       0.00037       0.00013       0.00012
    39  H(1)               0.00000      -0.01189      -0.00424      -0.00397
    40  H(1)               0.00000      -0.00073      -0.00026      -0.00024
    41  H(1)               0.00000       0.01870       0.00667       0.00624
    42  H(1)               0.00000      -0.00931      -0.00332      -0.00311
    43  H(1)               0.00000      -0.00442      -0.00158      -0.00147
    44  H(1)               0.00000      -0.00230      -0.00082      -0.00077
    45  H(1)               0.00000       0.00116       0.00041       0.00039
    46  H(1)               0.00001       0.02588       0.00924       0.00863
    47  H(1)               0.00001       0.05516       0.01968       0.01840
    48  H(1)               0.00013       0.56940       0.20318       0.18993
    49  H(1)               0.00014       0.61542       0.21960       0.20528
    50  H(1)               0.00018       0.78374       0.27966       0.26143
    51  H(1)               0.00000      -0.00149      -0.00053      -0.00050
    52  H(1)               0.00000      -0.00099      -0.00035      -0.00033
    53  H(1)               0.00000      -0.00129      -0.00046      -0.00043
    54  H(1)              -0.00001      -0.02358      -0.00841      -0.00786
    55  H(1)               0.00001       0.05761       0.02056       0.01922
    56  H(1)               0.00000       0.01626       0.00580       0.00542
    57  H(1)              -0.00002      -0.08988      -0.03207      -0.02998
    58  H(1)              -0.00001      -0.02463      -0.00879      -0.00821
    59  O(17)             -0.00443       2.68270       0.95726       0.89485
    60  H(1)               0.00017       0.75934       0.27095       0.25329
    61  H(1)               0.00008       0.35607       0.12705       0.11877
    62  C(13)              0.00152       1.71217       0.61095       0.57112
    63  O(17)              0.04004     -24.26943      -8.65993      -8.09541
    64  N(14)              0.00116       0.37456       0.13365       0.12494
    65  C(13)             -0.00033      -0.36995      -0.13201      -0.12340
    66  C(13)              0.00395       4.43692       1.58320       1.48000
    67  O(17)              0.02236     -13.55682      -4.83741      -4.52207
    68  N(14)              0.00156       0.50270       0.17938       0.16768
    69  H(1)               0.00001       0.05008       0.01787       0.01670
    70  H(1)               0.00009       0.41510       0.14812       0.13846
    71  H(1)              -0.00006      -0.28417      -0.10140      -0.09479
    72  H(1)               0.00000      -0.01186      -0.00423      -0.00396
    73  C(13)             -0.00011      -0.12295      -0.04387      -0.04101
    74  H(1)               0.00001       0.06035       0.02153       0.02013
    75  H(1)               0.00002       0.09691       0.03458       0.03233
    76  H(1)               0.00008       0.33959       0.12117       0.11327
    77  C(13)              0.00067       0.75809       0.27050       0.25287
    78  H(1)               0.00011       0.48997       0.17483       0.16344
    79  H(1)              -0.00001      -0.03405      -0.01215      -0.01136
    80  H(1)               0.00017       0.75781       0.27041       0.25278
    81  Co(59)             0.00000       0.00130       0.00046       0.00043
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000358     -0.000173     -0.000185
     2   Atom        0.000689     -0.000859      0.000170
     3   Atom       -0.000149     -0.001038      0.001188
     4   Atom        0.007649     -0.005387     -0.002262
     5   Atom        0.000346     -0.000252     -0.000093
     6   Atom       -0.002836      0.004748     -0.001912
     7   Atom       -0.010225     -0.015264      0.025489
     8   Atom        0.001212     -0.000586     -0.000626
     9   Atom        0.000943     -0.000482     -0.000461
    10   Atom        0.000886     -0.000406     -0.000480
    11   Atom        0.002100     -0.000931     -0.001170
    12   Atom        0.000022     -0.000297      0.000275
    13   Atom       -0.001357      0.002371     -0.001014
    14   Atom       -0.000151      0.000268     -0.000117
    15   Atom       -0.000592      0.000381      0.000211
    16   Atom       -0.001576      0.001161      0.000415
    17   Atom       -0.002503      0.002506     -0.000003
    18   Atom       -0.001967     -0.000585      0.002552
    19   Atom       -0.004395     -0.002357      0.006752
    20   Atom       -0.019206      0.002663      0.016543
    21   Atom        0.000152      0.000365     -0.000517
    22   Atom        0.000552     -0.000099     -0.000453
    23   Atom        0.001375     -0.000505     -0.000870
    24   Atom        0.002681      0.000406     -0.003087
    25   Atom        0.000435     -0.001012      0.000577
    26   Atom        0.003302     -0.005672      0.002370
    27   Atom        0.004391     -0.002496     -0.001895
    28   Atom        0.000239     -0.000175     -0.000063
    29   Atom        0.000472     -0.000148     -0.000324
    30   Atom        0.000061      0.000014     -0.000076
    31   Atom        0.000766     -0.000682     -0.000085
    32   Atom        0.000068     -0.000524      0.000456
    33   Atom        0.005658     -0.003609     -0.002049
    34   Atom       -0.000687      0.000286      0.000400
    35   Atom       -0.003906      0.003904      0.000003
    36   Atom        0.001967     -0.000915     -0.001052
    37   Atom        0.001118     -0.000583     -0.000536
    38   Atom        0.000786     -0.000340     -0.000446
    39   Atom        0.000625     -0.000317     -0.000308
    40   Atom        0.000810     -0.000455     -0.000355
    41   Atom        0.001009     -0.000423     -0.000586
    42   Atom        0.000718     -0.000327     -0.000391
    43   Atom        0.000126     -0.000057     -0.000069
    44   Atom       -0.000102      0.000170     -0.000067
    45   Atom       -0.000160      0.000581     -0.000421
    46   Atom       -0.000464      0.000023      0.000440
    47   Atom       -0.000552      0.000530      0.000021
    48   Atom       -0.000279      0.002978     -0.002699
    49   Atom       -0.001063     -0.000220      0.001283
    50   Atom       -0.001228     -0.003304      0.004533
    51   Atom        0.000161      0.000566     -0.000727
    52   Atom       -0.000147      0.000602     -0.000455
    53   Atom        0.000109      0.000218     -0.000327
    54   Atom        0.000354     -0.000160     -0.000193
    55   Atom        0.000729     -0.000219     -0.000510
    56   Atom        0.000857      0.003231     -0.004087
    57   Atom        0.000778     -0.001000      0.000222
    58   Atom        0.000420     -0.003775      0.003356
    59   Atom        0.010198     -0.028546      0.018348
    60   Atom        0.006114     -0.007284      0.001171
    61   Atom        0.006679     -0.001136     -0.005544
    62   Atom       -0.001705     -0.001460      0.003165
    63   Atom        0.037695     -0.021524     -0.016171
    64   Atom       -0.004780      0.003124      0.001656
    65   Atom       -0.003261      0.006746     -0.003485
    66   Atom       -0.000184      0.004095     -0.003912
    67   Atom       -0.008855      0.022612     -0.013757
    68   Atom        0.003242     -0.000367     -0.002875
    69   Atom       -0.004761      0.007021     -0.002260
    70   Atom       -0.001587      0.003008     -0.001421
    71   Atom       -0.000713      0.002211     -0.001498
    72   Atom       -0.000880      0.002196     -0.001316
    73   Atom       -0.000530      0.000682     -0.000153
    74   Atom       -0.000459      0.000385      0.000075
    75   Atom       -0.001289      0.000046      0.001243
    76   Atom        0.000421      0.000170     -0.000591
    77   Atom        0.002494     -0.000904     -0.001590
    78   Atom        0.000941     -0.000541     -0.000400
    79   Atom        0.002492     -0.001036     -0.001456
    80   Atom        0.000810      0.000139     -0.000948
    81   Atom       -0.992729      0.258217      0.734512
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000580      0.000523      0.000336
     2   Atom        0.000567      0.001499      0.000505
     3   Atom        0.002101      0.002367      0.001576
     4   Atom       -0.000189      0.008525      0.002405
     5   Atom        0.001503      0.004155      0.004907
     6   Atom       -0.002749      0.003691      0.011774
     7   Atom        0.046996      0.054952      0.047341
     8   Atom        0.000325      0.000040      0.000007
     9   Atom        0.000002     -0.000164      0.000006
    10   Atom       -0.000384     -0.000203      0.000055
    11   Atom       -0.000906     -0.000760      0.000309
    12   Atom       -0.000358     -0.001910      0.000361
    13   Atom       -0.002243     -0.004457      0.000472
    14   Atom        0.000697     -0.000487     -0.000697
    15   Atom        0.000505     -0.000443     -0.001094
    16   Atom        0.000462     -0.000927     -0.002420
    17   Atom        0.004219     -0.002048     -0.006362
    18   Atom        0.001158     -0.000082     -0.003889
    19   Atom        0.000574      0.005523     -0.007493
    20   Atom        0.001052     -0.004094     -0.024008
    21   Atom       -0.000894     -0.000284      0.000343
    22   Atom       -0.000867     -0.000545      0.000408
    23   Atom       -0.001705     -0.000925      0.001368
    24   Atom       -0.005582     -0.003500      0.002526
    25   Atom       -0.000926     -0.002850      0.000584
    26   Atom       -0.002008     -0.008273      0.000075
    27   Atom       -0.004490     -0.004016      0.003536
    28   Atom        0.000302      0.000392      0.000202
    29   Atom        0.000644      0.000442      0.000272
    30   Atom        0.000479      0.000452      0.000430
    31   Atom        0.000194      0.001004      0.000164
    32   Atom        0.000273      0.000846      0.000313
    33   Atom       -0.000978      0.004285     -0.000320
    34   Atom        0.000660      0.000781      0.001495
    35   Atom       -0.000813     -0.000425      0.005645
    36   Atom        0.000761     -0.000079     -0.000011
    37   Atom        0.000199      0.000323      0.000043
    38   Atom        0.000385      0.000009      0.000004
    39   Atom       -0.000013     -0.000068      0.000003
    40   Atom        0.000072     -0.000345     -0.000016
    41   Atom       -0.000459      0.000071     -0.000008
    42   Atom       -0.000353     -0.000235      0.000067
    43   Atom        0.000775     -0.000742     -0.000668
    44   Atom        0.000416     -0.000309     -0.000433
    45   Atom        0.000872     -0.000396     -0.000619
    46   Atom        0.000309     -0.000380     -0.000816
    47   Atom        0.000256     -0.000175     -0.000836
    48   Atom        0.005576     -0.002363     -0.003266
    49   Atom       -0.000196      0.000394     -0.001500
    50   Atom       -0.001901      0.005782     -0.003215
    51   Atom       -0.001079     -0.000092      0.000133
    52   Atom       -0.000829     -0.000337      0.000544
    53   Atom       -0.000550     -0.000174      0.000200
    54   Atom       -0.000605     -0.000591      0.000404
    55   Atom       -0.000721     -0.000377      0.000205
    56   Atom       -0.005831      0.000108      0.000206
    57   Atom       -0.000322     -0.001531      0.000317
    58   Atom        0.002289     -0.006069     -0.002538
    59   Atom        0.034163      0.008081     -0.014999
    60   Atom       -0.003234     -0.010724      0.004970
    61   Atom       -0.006461     -0.004096      0.001768
    62   Atom        0.006287     -0.001166     -0.001767
    63   Atom        0.018652      0.032292      0.010301
    64   Atom        0.003304      0.000608      0.005216
    65   Atom       -0.000124      0.000158      0.001542
    66   Atom       -0.001400     -0.005169     -0.004073
    67   Atom       -0.006341      0.003601     -0.006352
    68   Atom        0.001029     -0.003773     -0.003251
    69   Atom       -0.002077     -0.000738      0.005755
    70   Atom       -0.000348      0.000007      0.000848
    71   Atom        0.001924      0.000157      0.000226
    72   Atom       -0.001335      0.000125     -0.000421
    73   Atom       -0.001380      0.001304     -0.001705
    74   Atom       -0.000702      0.000658     -0.001048
    75   Atom       -0.001312      0.001856     -0.002593
    76   Atom       -0.001596      0.001302     -0.001077
    77   Atom        0.001998      0.000720      0.000569
    78   Atom        0.001131      0.001308      0.000644
    79   Atom        0.001296      0.000599      0.000258
    80   Atom        0.001398      0.000326      0.000231
    81   Atom        1.336210      1.879025      0.492063
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0005    -0.073    -0.026    -0.024 -0.5390  0.8423 -0.0027
     1 C(13)  Bbb    -0.0005    -0.067    -0.024    -0.022 -0.3813 -0.2412  0.8924
              Bcc     0.0010     0.140     0.050     0.047  0.7511  0.4820  0.4512
 
              Baa    -0.0011    -0.148    -0.053    -0.049 -0.5258 -0.3679  0.7669
     2 C(13)  Bbb    -0.0010    -0.140    -0.050    -0.047 -0.4182  0.8969  0.1436
              Bcc     0.0021     0.288     0.103     0.096  0.7407  0.2452  0.6255
 
              Baa    -0.0028    -0.372    -0.133    -0.124 -0.6860  0.7168  0.1247
     3 C(13)  Bbb    -0.0014    -0.193    -0.069    -0.064 -0.4358 -0.5422  0.7184
              Bcc     0.0042     0.565     0.202     0.189  0.5826  0.4385  0.6843
 
              Baa    -0.0086    -1.160    -0.414    -0.387 -0.3886 -0.5616  0.7304
     4 C(13)  Bbb    -0.0040    -0.532    -0.190    -0.178 -0.3253  0.8254  0.4615
              Bcc     0.0126     1.693     0.604     0.565  0.8621  0.0582  0.5034
 
              Baa    -0.0058    -0.224    -0.080    -0.075 -0.3662 -0.5580  0.7447
     5 N(14)  Bbb    -0.0014    -0.053    -0.019    -0.018  0.7716 -0.6293 -0.0922
              Bcc     0.0072     0.277     0.099     0.092  0.5201  0.5408  0.6610
 
              Baa    -0.0129    -1.734    -0.619    -0.578 -0.4153 -0.5484  0.7259
     6 C(13)  Bbb    -0.0007    -0.099    -0.035    -0.033  0.9097 -0.2522  0.3299
              Bcc     0.0137     1.832     0.654     0.611  0.0022  0.7973  0.6036
 
              Baa    -0.0602    -2.322    -0.828    -0.774  0.7438 -0.6588 -0.1130
     7 N(14)  Bbb    -0.0423    -1.632    -0.582    -0.544 -0.3961 -0.5706  0.7194
              Bcc     0.1025     3.954     1.411     1.319  0.5384  0.4903  0.6854
 
              Baa    -0.0006    -0.086    -0.031    -0.029 -0.1724  0.9850 -0.0119
     8 C(13)  Bbb    -0.0006    -0.084    -0.030    -0.028 -0.0232  0.0081  0.9997
              Bcc     0.0013     0.170     0.061     0.057  0.9848  0.1726  0.0214
 
              Baa    -0.0005    -0.065    -0.023    -0.022 -0.0768  0.7466 -0.6608
     9 C(13)  Bbb    -0.0005    -0.064    -0.023    -0.021  0.0852  0.6652  0.7418
              Bcc     0.0010     0.129     0.046     0.043  0.9934  0.0007 -0.1147
 
              Baa    -0.0005    -0.069    -0.024    -0.023  0.2802  0.9514  0.1278
    10 C(13)  Bbb    -0.0005    -0.068    -0.024    -0.023  0.0985 -0.1609  0.9821
              Bcc     0.0010     0.137     0.049     0.046  0.9549 -0.2625 -0.1388
 
              Baa    -0.0014    -0.187    -0.067    -0.062  0.0793 -0.4430  0.8930
    11 C(13)  Bbb    -0.0011    -0.153    -0.055    -0.051  0.3322  0.8564  0.3954
              Bcc     0.0025     0.339     0.121     0.113  0.9399 -0.2653 -0.2151
 
              Baa    -0.0018     0.128     0.046     0.043  0.7310  0.0106  0.6823
    12 O(17)  Bbb    -0.0004     0.029     0.010     0.010  0.1303  0.9793 -0.1548
              Bcc     0.0022    -0.157    -0.056    -0.052 -0.6698  0.2021  0.7145
 
              Baa    -0.0059     0.424     0.151     0.141  0.7339  0.1622  0.6596
    13 O(17)  Bbb     0.0010    -0.074    -0.026    -0.025  0.3364  0.7567 -0.5605
              Bcc     0.0048    -0.350    -0.125    -0.117 -0.5901  0.6333  0.5008
 
              Baa    -0.0007    -0.091    -0.033    -0.030 -0.6226  0.7065  0.3366
    14 C(13)  Bbb    -0.0006    -0.083    -0.030    -0.028  0.5967  0.1503  0.7882
              Bcc     0.0013     0.174     0.062     0.058  0.5063  0.6916 -0.5152
 
              Baa    -0.0008    -0.110    -0.039    -0.037  0.6492 -0.6437 -0.4052
    15 C(13)  Bbb    -0.0008    -0.105    -0.037    -0.035  0.7020  0.3018  0.6451
              Bcc     0.0016     0.215     0.077     0.072  0.2930  0.7032 -0.6478
 
              Baa    -0.0021    -0.283    -0.101    -0.094  0.7375  0.3312  0.5885
    16 C(13)  Bbb    -0.0013    -0.176    -0.063    -0.059  0.6484 -0.5909 -0.4800
              Bcc     0.0034     0.459     0.164     0.153  0.1888  0.7356 -0.6506
 
              Baa    -0.0059    -0.789    -0.282    -0.263 -0.5022  0.6686  0.5485
    17 C(13)  Bbb    -0.0036    -0.483    -0.172    -0.161  0.7873  0.0912  0.6097
              Bcc     0.0095     1.272     0.454     0.424  0.3576  0.7380 -0.5722
 
              Baa    -0.0037    -0.143    -0.051    -0.048 -0.4770  0.7493  0.4594
    18 N(14)  Bbb    -0.0015    -0.059    -0.021    -0.020  0.8732  0.3445  0.3447
              Bcc     0.0052     0.202     0.072     0.068 -0.1000 -0.5656  0.8186
 
              Baa    -0.0093    -1.241    -0.443    -0.414  0.6345 -0.5924 -0.4964
    19 C(13)  Bbb    -0.0030    -0.402    -0.143    -0.134  0.7239  0.6806  0.1131
              Bcc     0.0122     1.643     0.586     0.548  0.2709 -0.4311  0.8607
 
              Baa    -0.0200    -0.773    -0.276    -0.258  0.9424  0.2213  0.2507
    20 N(14)  Bbb    -0.0148    -0.572    -0.204    -0.191 -0.3265  0.7707  0.5472
              Bcc     0.0349     1.345     0.480     0.449 -0.0721 -0.5975  0.7986
 
              Baa    -0.0007    -0.087    -0.031    -0.029  0.5444  0.6555 -0.5234
    21 C(13)  Bbb    -0.0006    -0.083    -0.030    -0.028  0.5389  0.2049  0.8171
              Bcc     0.0013     0.170     0.061     0.057 -0.6428  0.7269  0.2417
 
              Baa    -0.0007    -0.097    -0.035    -0.032  0.1849  0.7036 -0.6861
    22 C(13)  Bbb    -0.0007    -0.091    -0.032    -0.030  0.6116  0.4641  0.6408
              Bcc     0.0014     0.188     0.067     0.063  0.7693 -0.5381 -0.3444
 
              Baa    -0.0021    -0.288    -0.103    -0.096  0.1842  0.7347 -0.6530
    23 C(13)  Bbb    -0.0008    -0.111    -0.040    -0.037  0.6127  0.4336  0.6608
              Bcc     0.0030     0.400     0.143     0.133  0.7686 -0.5218 -0.3702
 
              Baa    -0.0047    -0.637    -0.227    -0.213  0.4814  0.0943  0.8714
    24 C(13)  Bbb    -0.0041    -0.544    -0.194    -0.182  0.4815  0.8023 -0.3528
              Bcc     0.0088     1.181     0.421     0.394  0.7324 -0.5895 -0.3408
 
              Baa    -0.0024    -0.093    -0.033    -0.031  0.7264  0.2098  0.6544
    25 N(14)  Bbb    -0.0012    -0.046    -0.017    -0.015  0.0025  0.9514 -0.3078
              Bcc     0.0036     0.139     0.050     0.046 -0.6872  0.2252  0.6906
 
              Baa    -0.0070    -0.934    -0.333    -0.312  0.4976  0.7503  0.4352
    26 C(13)  Bbb    -0.0043    -0.577    -0.206    -0.192 -0.4705  0.6551 -0.5912
              Bcc     0.0113     1.511     0.539     0.504  0.7287 -0.0894 -0.6790
 
              Baa    -0.0058    -0.224    -0.080    -0.075  0.1126  0.7922 -0.5998
    27 N(14)  Bbb    -0.0033    -0.126    -0.045    -0.042  0.6035  0.4250  0.6746
              Bcc     0.0091     0.350     0.125     0.117  0.7894 -0.4379 -0.4303
 
              Baa    -0.0003    -0.179    -0.064    -0.060 -0.6324  0.6422  0.4332
    28 H(1)   Bbb    -0.0003    -0.175    -0.063    -0.059 -0.1609 -0.6559  0.7375
              Bcc     0.0007     0.355     0.127     0.118  0.7577  0.3967  0.5181
 
              Baa    -0.0006    -0.295    -0.105    -0.099 -0.5648  0.8163  0.1212
    29 H(1)   Bbb    -0.0005    -0.275    -0.098    -0.092 -0.2244 -0.2933  0.9293
              Bcc     0.0011     0.571     0.204     0.190  0.7941  0.4977  0.3488
 
              Baa    -0.0005    -0.251    -0.089    -0.084 -0.4014 -0.3532  0.8451
    30 H(1)   Bbb    -0.0004    -0.236    -0.084    -0.079 -0.6812  0.7319 -0.0176
              Bcc     0.0009     0.486     0.174     0.162  0.6122  0.5827  0.5344
 
              Baa    -0.0008    -0.409    -0.146    -0.136 -0.4396 -0.4746  0.7625
    31 H(1)   Bbb    -0.0007    -0.371    -0.132    -0.124 -0.3503  0.8723  0.3411
              Bcc     0.0015     0.780     0.278     0.260  0.8271  0.1172  0.5497
 
              Baa    -0.0006    -0.338    -0.121    -0.113 -0.5503  0.8121  0.1943
    32 H(1)   Bbb    -0.0006    -0.317    -0.113    -0.106 -0.5720 -0.5361  0.6208
              Bcc     0.0012     0.655     0.234     0.219  0.6083  0.2305  0.7595
 
              Baa    -0.0040    -2.132    -0.761    -0.711 -0.4103 -0.3362  0.8477
    33 H(1)   Bbb    -0.0037    -1.955    -0.698    -0.652 -0.0593  0.9374  0.3431
              Bcc     0.0077     4.087     1.458     1.363  0.9100 -0.0905  0.4046
 
              Baa    -0.0012    -0.631    -0.225    -0.210 -0.3986 -0.5603  0.7261
    34 H(1)   Bbb    -0.0010    -0.543    -0.194    -0.181  0.8544 -0.5147  0.0719
              Bcc     0.0022     1.174     0.419     0.392  0.3334  0.6490  0.6838
 
              Baa    -0.0041    -2.201    -0.785    -0.734  0.6422  0.4833 -0.5950
    35 H(1)   Bbb    -0.0039    -2.065    -0.737    -0.689  0.7628 -0.3258  0.5586
              Bcc     0.0080     4.266     1.522     1.423 -0.0761  0.8125  0.5779
 
              Baa    -0.0011    -0.589    -0.210    -0.197 -0.2413  0.9563 -0.1650
    36 H(1)   Bbb    -0.0011    -0.562    -0.200    -0.187 -0.0160  0.1660  0.9860
              Bcc     0.0022     1.151     0.411     0.384  0.9703  0.2406 -0.0248
 
              Baa    -0.0006    -0.324    -0.116    -0.108 -0.0287  0.9119 -0.4093
    37 H(1)   Bbb    -0.0006    -0.317    -0.113    -0.106 -0.2142  0.3944  0.8936
              Bcc     0.0012     0.641     0.229     0.214  0.9764  0.1134  0.1840
 
              Baa    -0.0005    -0.245    -0.087    -0.082 -0.2941  0.9516 -0.0890
    38 H(1)   Bbb    -0.0004    -0.238    -0.085    -0.079 -0.0331  0.0830  0.9960
              Bcc     0.0009     0.483     0.172     0.161  0.9552  0.2958  0.0071
 
              Baa    -0.0003    -0.169    -0.060    -0.056 -0.0120  0.9375 -0.3478
    39 H(1)   Bbb    -0.0003    -0.167    -0.059    -0.056  0.0722  0.3478  0.9348
              Bcc     0.0006     0.336     0.120     0.112  0.9973 -0.0139 -0.0719
 
              Baa    -0.0005    -0.246    -0.088    -0.082 -0.1388  0.9393 -0.3138
    40 H(1)   Bbb    -0.0004    -0.239    -0.085    -0.080  0.2306  0.3388  0.9122
              Bcc     0.0009     0.485     0.173     0.162  0.9631  0.0543 -0.2636
 
              Baa    -0.0006    -0.316    -0.113    -0.106 -0.1304 -0.3096  0.9419
    41 H(1)   Bbb    -0.0006    -0.295    -0.105    -0.098  0.2520  0.9084  0.3335
              Bcc     0.0011     0.612     0.218     0.204  0.9589 -0.2808  0.0404
 
              Baa    -0.0004    -0.235    -0.084    -0.079  0.3168  0.5065  0.8019
    42 H(1)   Bbb    -0.0004    -0.230    -0.082    -0.077  0.1339  0.8132 -0.5664
              Bcc     0.0009     0.466     0.166     0.155  0.9390 -0.2868 -0.1898
 
              Baa    -0.0007    -0.398    -0.142    -0.133 -0.5712  0.8036  0.1671
    43 H(1)   Bbb    -0.0007    -0.383    -0.137    -0.128  0.5317  0.2072  0.8212
              Bcc     0.0015     0.782     0.279     0.261  0.6253  0.5579 -0.5456
 
              Baa    -0.0004    -0.216    -0.077    -0.072 -0.6713  0.6900  0.2708
    44 H(1)   Bbb    -0.0004    -0.210    -0.075    -0.070  0.5483  0.2164  0.8078
              Bcc     0.0008     0.426     0.152     0.142  0.4988  0.6907 -0.5235
 
              Baa    -0.0007    -0.395    -0.141    -0.132  0.7295 -0.6182 -0.2928
    45 H(1)   Bbb    -0.0007    -0.377    -0.134    -0.126  0.4538  0.1172  0.8834
              Bcc     0.0014     0.772     0.275     0.257  0.5118  0.7772 -0.3660
 
              Baa    -0.0006    -0.331    -0.118    -0.110 -0.6081  0.7193  0.3359
    46 H(1)   Bbb    -0.0006    -0.319    -0.114    -0.106  0.7429  0.3665  0.5602
              Bcc     0.0012     0.649     0.232     0.217 -0.2798 -0.5902  0.7572
 
              Baa    -0.0006    -0.328    -0.117    -0.109  0.8037 -0.4576 -0.3805
    47 H(1)   Bbb    -0.0006    -0.315    -0.112    -0.105  0.5691  0.4043  0.7160
              Bcc     0.0012     0.643     0.229     0.214  0.1738  0.7919 -0.5854
 
              Baa    -0.0045    -2.386    -0.851    -0.796  0.7481 -0.6388 -0.1796
    48 H(1)   Bbb    -0.0041    -2.201    -0.785    -0.734  0.3502  0.1502  0.9245
              Bcc     0.0086     4.587     1.637     1.530  0.5636  0.7546 -0.3361
 
              Baa    -0.0012    -0.627    -0.224    -0.209 -0.5857  0.6469  0.4884
    49 H(1)   Bbb    -0.0011    -0.582    -0.208    -0.194  0.8000  0.5582  0.2200
              Bcc     0.0023     1.210     0.432     0.404  0.1303 -0.5196  0.8444
 
              Baa    -0.0048    -2.572    -0.918    -0.858  0.8108 -0.1707 -0.5599
    50 H(1)   Bbb    -0.0044    -2.350    -0.838    -0.784  0.2991  0.9430  0.1457
              Bcc     0.0092     4.922     1.756     1.642  0.5031 -0.2856  0.8157
 
              Baa    -0.0008    -0.400    -0.143    -0.134 -0.4643 -0.4572  0.7586
    51 H(1)   Bbb    -0.0007    -0.385    -0.138    -0.129  0.6159  0.4489  0.6475
              Bcc     0.0015     0.786     0.280     0.262 -0.6365  0.7678  0.0731
 
              Baa    -0.0007    -0.370    -0.132    -0.123 -0.4929 -0.5857  0.6434
    52 H(1)   Bbb    -0.0007    -0.357    -0.127    -0.119  0.7051  0.1644  0.6898
              Bcc     0.0014     0.727     0.259     0.242 -0.5098  0.7937  0.3320
 
              Baa    -0.0004    -0.211    -0.075    -0.070 -0.3810 -0.5771  0.7224
    53 H(1)   Bbb    -0.0004    -0.205    -0.073    -0.068  0.6557  0.3822  0.6512
              Bcc     0.0008     0.416     0.148     0.139 -0.6519  0.7217  0.2328
 
              Baa    -0.0006    -0.311    -0.111    -0.104  0.1320 -0.5802  0.8037
    54 H(1)   Bbb    -0.0006    -0.297    -0.106    -0.099  0.6675  0.6514  0.3607
              Bcc     0.0011     0.608     0.217     0.203  0.7328 -0.4888 -0.4733
 
              Baa    -0.0006    -0.329    -0.117    -0.110  0.1360 -0.2476  0.9593
    55 H(1)   Bbb    -0.0006    -0.324    -0.116    -0.108  0.5016  0.8522  0.1489
              Bcc     0.0012     0.653     0.233     0.218  0.8544 -0.4609 -0.2401
 
              Baa    -0.0042    -2.257    -0.805    -0.753 -0.4241 -0.3545  0.8334
    56 H(1)   Bbb    -0.0038    -2.009    -0.717    -0.670  0.6481  0.5239  0.5527
              Bcc     0.0080     4.266     1.522     1.423 -0.6325  0.7745  0.0076
 
              Baa    -0.0011    -0.586    -0.209    -0.195 -0.3441  0.7407 -0.5770
    57 H(1)   Bbb    -0.0010    -0.546    -0.195    -0.182  0.5532  0.6565  0.5128
              Bcc     0.0021     1.132     0.404     0.377  0.7587 -0.1428 -0.6356
 
              Baa    -0.0048    -2.558    -0.913    -0.853 -0.4960  0.8625 -0.1008
    58 H(1)   Bbb    -0.0042    -2.265    -0.808    -0.755  0.6267  0.4359  0.6460
              Bcc     0.0090     4.823     1.721     1.609 -0.6011 -0.2572  0.7567
 
              Baa    -0.0525     3.802     1.357     1.268 -0.4880  0.8410  0.2336
    59 O(17)  Bbb     0.0224    -1.621    -0.578    -0.541  0.1791 -0.1654  0.9698
              Bcc     0.0301    -2.181    -0.778    -0.727  0.8542  0.5152 -0.0699
 
              Baa    -0.0099    -5.302    -1.892    -1.769 -0.2182  0.7948 -0.5663
    60 H(1)   Bbb    -0.0061    -3.242    -1.157    -1.082  0.6263  0.5590  0.5434
              Bcc     0.0160     8.544     3.049     2.850  0.7484 -0.2361 -0.6198
 
              Baa    -0.0068    -3.630    -1.295    -1.211  0.3212  0.0715  0.9443
    61 H(1)   Bbb    -0.0047    -2.495    -0.890    -0.832  0.4247  0.8804 -0.2111
              Bcc     0.0115     6.125     2.186     2.043  0.8464 -0.4689 -0.2524
 
              Baa    -0.0079    -1.058    -0.378    -0.353  0.7091 -0.7041 -0.0378
    62 C(13)  Bbb     0.0017     0.232     0.083     0.077  0.4254  0.3844  0.8193
              Bcc     0.0062     0.826     0.295     0.276  0.5624  0.5970 -0.5721
 
              Baa    -0.0317     2.294     0.819     0.765 -0.3416 -0.2815  0.8967
    63 O(17)  Bbb    -0.0268     1.936     0.691     0.646 -0.3468  0.9245  0.1581
              Bcc     0.0585    -4.230    -1.509    -1.411  0.8735  0.2569  0.4134
 
              Baa    -0.0062    -0.241    -0.086    -0.080  0.8770 -0.4293  0.2158
    64 N(14)  Bbb    -0.0021    -0.080    -0.028    -0.027 -0.4272 -0.4912  0.7591
              Bcc     0.0083     0.320     0.114     0.107  0.2199  0.7579  0.6142
 
              Baa    -0.0038    -0.506    -0.181    -0.169 -0.3240 -0.1409  0.9355
    65 C(13)  Bbb    -0.0032    -0.430    -0.153    -0.143  0.9460 -0.0381  0.3219
              Bcc     0.0070     0.936     0.334     0.312 -0.0097  0.9893  0.1457
 
              Baa    -0.0089    -1.191    -0.425    -0.397  0.5226  0.3063  0.7957
    66 C(13)  Bbb     0.0029     0.394     0.141     0.131  0.8316 -0.3887 -0.3966
              Bcc     0.0059     0.797     0.284     0.266  0.1878  0.8690 -0.4579
 
              Baa    -0.0159     1.150     0.410     0.384 -0.3906  0.0869  0.9165
    67 O(17)  Bbb    -0.0092     0.665     0.237     0.222  0.8988  0.2510  0.3593
              Bcc     0.0251    -1.815    -0.648    -0.605 -0.1988  0.9641 -0.1761
 
              Baa    -0.0059    -0.228    -0.081    -0.076  0.2994  0.4411  0.8460
    68 N(14)  Bbb    -0.0001    -0.003    -0.001    -0.001 -0.5257  0.8163 -0.2396
              Bcc     0.0060     0.231     0.082     0.077  0.7963  0.3730 -0.4762
 
              Baa    -0.0053    -2.817    -1.005    -0.940  0.7521  0.3792 -0.5391
    69 H(1)   Bbb    -0.0048    -2.570    -0.917    -0.857  0.6427 -0.2408  0.7273
              Bcc     0.0101     5.387     1.922     1.797 -0.1460  0.8934  0.4248
 
              Baa    -0.0017    -0.889    -0.317    -0.297  0.7831  0.1670 -0.5991
    70 H(1)   Bbb    -0.0015    -0.812    -0.290    -0.271  0.6178 -0.0986  0.7801
              Bcc     0.0032     1.702     0.607     0.568 -0.0712  0.9810  0.1804
 
              Baa    -0.0017    -0.895    -0.319    -0.299  0.8756 -0.4193 -0.2398
    71 H(1)   Bbb    -0.0015    -0.802    -0.286    -0.268  0.1901 -0.1574  0.9691
              Bcc     0.0032     1.697     0.606     0.566  0.4441  0.8941  0.0581
 
              Baa    -0.0014    -0.748    -0.267    -0.250  0.7123  0.3363  0.6160
    72 H(1)   Bbb    -0.0013    -0.715    -0.255    -0.238 -0.6100 -0.1374  0.7804
              Bcc     0.0027     1.463     0.522     0.488 -0.3471  0.9317 -0.1073
 
              Baa    -0.0017    -0.224    -0.080    -0.075 -0.6717  0.1341  0.7286
    73 C(13)  Bbb    -0.0014    -0.182    -0.065    -0.061  0.5726  0.7179  0.3958
              Bcc     0.0030     0.406     0.145     0.135 -0.4700  0.6831 -0.5590
 
              Baa    -0.0009    -0.482    -0.172    -0.161  0.8197 -0.0191 -0.5725
    74 H(1)   Bbb    -0.0008    -0.433    -0.154    -0.144  0.4055  0.7253  0.5564
              Bcc     0.0017     0.915     0.326     0.305 -0.4046  0.6882 -0.6022
 
              Baa    -0.0023    -1.214    -0.433    -0.405  0.8421 -0.1130 -0.5274
    75 H(1)   Bbb    -0.0020    -1.047    -0.374    -0.349  0.3828  0.8140  0.4368
              Bcc     0.0042     2.261     0.807     0.754  0.3799 -0.5697  0.7288
 
              Baa    -0.0015    -0.791    -0.282    -0.264 -0.5850 -0.0370  0.8102
    76 H(1)   Bbb    -0.0013    -0.676    -0.241    -0.225  0.4680  0.8005  0.3744
              Bcc     0.0027     1.466     0.523     0.489  0.6624 -0.5982  0.4510
 
              Baa    -0.0020    -0.269    -0.096    -0.090 -0.2306  0.7446 -0.6265
    77 C(13)  Bbb    -0.0016    -0.211    -0.075    -0.070 -0.3899  0.5192  0.7606
              Bcc     0.0036     0.479     0.171     0.160  0.8915  0.4196  0.1706
 
              Baa    -0.0012    -0.648    -0.231    -0.216 -0.6151  0.3638  0.6995
    78 H(1)   Bbb    -0.0011    -0.595    -0.212    -0.198 -0.1174  0.8351 -0.5375
              Bcc     0.0023     1.243     0.443     0.415  0.7796  0.4127  0.4710
 
              Baa    -0.0016    -0.842    -0.301    -0.281  0.0149 -0.4578  0.8889
    79 H(1)   Bbb    -0.0014    -0.764    -0.273    -0.255 -0.3416  0.8332  0.4348
              Bcc     0.0030     1.606     0.573     0.536  0.9397  0.3101  0.1440
 
              Baa    -0.0010    -0.540    -0.193    -0.180 -0.3387  0.2285  0.9127
    80 H(1)   Bbb    -0.0010    -0.509    -0.182    -0.170 -0.5282  0.7566 -0.3854
              Bcc     0.0020     1.049     0.374     0.350  0.7786  0.6126  0.1356
 
              Baa    -2.4968  -315.295  -112.505  -105.171  0.8375 -0.3281 -0.4370
    81 Co(59) Bbb    -0.0472    -5.961    -2.127    -1.988  0.0230  0.8202 -0.5716
              Bcc     2.5440   321.257   114.632   107.160  0.5460  0.4687  0.6944
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\FOpt\UB3LYP\LANL2DZ\C24H43Co1N8O5(1+,2)\LONG\
 19-Jun-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\1,2\C,-4.0
 716990197,2.5399976943,3.5595087263\C,-3.3323183812,1.1768964073,3.599
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 34291502,1.7155019048,2.0034601728\N,-0.4279864261,0.6804921486,1.2456
 717109\C,-5.2302672822,0.8987177298,0.1467040753\C,-5.8678329212,-0.05
 45048744,-0.8871837045\C,-5.1784358328,-1.4418205857,-0.9314138886\C,-
 3.7120440963,-1.3024266093,-1.3162096583\O,-3.3506942015,-0.6914577467
 ,-2.3639544289\O,-2.8217858406,-1.8229639686,-0.4466109338\C,-2.267393
 4375,4.2378329193,-2.9831681298\C,-0.8514307638,4.0503849591,-3.570843
 0659\C,-0.0716239302,2.9396673618,-2.9154290135\C,-0.2589250189,2.2134
 57039,-1.7492166796\N,1.0964256768,2.4043389055,-3.4851372139\C,1.5650
 073001,1.3927716789,-2.6828356779\N,0.7623080132,1.258513419,-1.618312
 3363\C,4.6859937395,4.0032966567,1.4881953281\C,5.1580551537,2.5694723
 702,1.8135448362\C,4.1210550947,1.5322929857,1.4748619078\C,3.10058111
 4,1.5099361765,0.5356047702\N,4.0254974897,0.2990130307,2.1359569001\C
 ,2.9760761281,-0.4120622839,1.6037264643\N,2.3987268164,0.3017857412,0
 .6300942419\H,-4.9805595936,2.4973255201,4.1711071663\H,-4.3603855576,
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 29185,2.6932519178,-4.3648549634\H,2.414772763,0.7655317828,-2.8952695
 888\H,4.4624669376,4.1162841466,0.4203178351\H,3.7849852275,4.26210569
 15,2.0571196888\H,5.468237282,4.7282016515,1.7399731576\H,5.4070230712
 ,2.5033045343,2.8827140555\H,6.0891058643,2.3620889086,1.2657784316\H,
 2.8236862709,2.264231065,-0.1798739672\H,4.6195921365,-0.0093118291,2.
 895060739\H,2.6476631787,-1.3828189956,1.9333149824\O,-0.6985443769,-1
 .0306593029,-1.2722701188\H,-1.0179972725,-0.5589898807,-2.0695064537\
 H,-1.7209625791,-1.4865174102,-0.7892490416\C,3.0445001702,-2.44047911
 33,-1.7228424689\O,2.4538375035,-1.3351498033,-1.8899756351\N,2.365623
 7487,-3.5725524747,-1.3488936112\C,0.9059618536,-3.6102777332,-1.22519
 50749\C,0.4014170627,-3.1884737985,0.1599150666\O,0.8100387415,-2.1055
 732313,0.7063793233\N,-0.5189539749,-3.983988662,0.7413436233\H,0.4662
 478343,-2.8769606402,-1.9127349311\H,0.5494092616,-4.6112741236,-1.491
 5211732\H,2.8872560717,-4.427126297,-1.1963423631\H,-0.8228597955,-4.8
 108886982,0.2378508127\C,-1.2876993073,-3.6096792398,1.9428544814\H,-1
 .3777693189,-4.4730679984,2.6099522644\H,-0.7622977086,-2.8024037886,2
 .4561614985\H,-2.2794670758,-3.2550172939,1.6399942129\C,4.5397527234,
 -2.5872536759,-1.9453272389\H,4.7604941329,-2.4382525796,-3.0089510188
 \H,5.0650684544,-1.8048188825,-1.3881871493\H,4.9283657308,-3.56551935
 59,-1.6434222727\Co,0.7817651944,-0.2679209367,-0.3280456448\\Version=
 ES64L-G09RevD.01\State=2-A\HF=-1899.4409586\S2=0.760445\S2-1=0.\S2A=0.
 750028\RMSD=4.815e-09\RMSF=2.531e-06\Dipole=4.1889584,-0.0893229,1.675
 3638\Quadrupole=-0.1174846,11.0960938,-10.9786092,-6.3162798,-7.954875
 4,-2.2376901\PG=C01 [X(C24H43Co1N8O5)]\\@


 Not by the face shall a man be known, but by the mask.
                               -- Karen Blixen
 Job cpu time:       2 days  0 hours  5 minutes 17.8 seconds.
 File lengths (MBytes):  RWF=    213 Int=      0 D2E=      0 Chk=     23 Scr=      1
 Normal termination of Gaussian 09 at Fri Jun 19 19:50:12 2020.
